From 5af38eb84eb72cef18af268675583f7a101d143a Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 11:30:59 -0400 Subject: [PATCH 01/20] add some useful functions: pick_atom_idx, correction --- dpdata/system.py | 68 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 68 insertions(+) diff --git a/dpdata/system.py b/dpdata/system.py index 8cf3e680a..894337a37 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -945,6 +945,29 @@ def predict(self, dp): labeled_sys.append(this_sys) return labeled_sys + def pick_atom_idx(self, idx): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + + Returns + ------- + new_sys: System + new system + """ + new_sys = self.copy() + new_sys.data['coords'] = self.data['coords'][:, idx, :] + atom_types = np.array(self.data['atom_types'])[idx] + new_sys.data['atom_types'] = list(atom_types) + # recalculate atom_numbs according to atom_types + atom_numbs = np.bincount(atom_types, minlength=len(self.get_atom_types())) + new_sys.data['atom_numbs'] = list(atom_numbs) + return new_sys + + def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: raise RuntimeError('cell_pert_fraction can not be negative') @@ -1438,6 +1461,51 @@ def to_pymatgen_ComputedStructureEntry(self): entry=ComputedStructureEntry(structure,energy,data=data) entries.append(entry) return entries + + def correction(self, hl_sys: LabeledSystem)->LabeledSystem: + """Get energy and force correction between self and a high-level LabeledSystem. + The self's coordinates will be kept, but energy and forces will be replaced by + the correction between these two systems. + + Note: The function will not check whether coordinates and elements of two systems + are the same. The user should make sure by itself. + + Parameters + ---------- + hl_sys: LabeledSystem + high-level LabeledSystem + Returns + ---------- + corrected_sys: LabeledSystem + Corrected LabeledSystem + """ + if not isinstance(high_sys, LabeledSystem): + raise RuntimeError("high_sys should be LabeledSystem") + corrected_sys = self.copy() + corrected_sys.data['energies'] = high_sys.data['energies'] - self.data['energies'] + corrected_sys.data['forces'] = high_sys.data['forces'] - self.data['forces'] + if 'virials' in self.data and 'virials' in hl_sys.data: + corrected_sys.data['virials'] = high_sys.data['virials'] - self.data['virials'] + return corrected_sys + + def pick_atom_idx(self, idx): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + + Returns + ------- + new_sys: LabeledSystem + new system + """ + new_sys = System.pick_atom_idx(self, idx) + # forces + new_sys.data['forces'] = self.data['forces'][:, idx, :] + return new_sys + class MultiSystems: '''A set containing several systems.''' From a6ba1d9a434a3eb6d9a132af186158824014c967 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 11:33:14 -0400 Subject: [PATCH 02/20] pick_atom_idx for MultiSystems --- dpdata/system.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/dpdata/system.py b/dpdata/system.py index 894337a37..05ec9d9a8 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1682,6 +1682,24 @@ def predict(self, dp): for ss in self: new_multisystems.append(ss.predict(dp)) return new_multisystems + + def pick_atom_idx(self, idx): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + + Returns + ------- + new_sys: MultiSystems + new system + """ + new_sys = MultiSystems() + for ss in self: + new_sys.append(ss.pick_atom_idx(idx)) + return new_sys def check_System(data): From 4877bb548481b198ebb6d31f6a7d7dfacd0627c3 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 11:35:40 -0400 Subject: [PATCH 03/20] fix bugs --- dpdata/system.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index 05ec9d9a8..a242584be 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1461,8 +1461,8 @@ def to_pymatgen_ComputedStructureEntry(self): entry=ComputedStructureEntry(structure,energy,data=data) entries.append(entry) return entries - - def correction(self, hl_sys: LabeledSystem)->LabeledSystem: + + def correction(self, hl_sys): """Get energy and force correction between self and a high-level LabeledSystem. The self's coordinates will be kept, but energy and forces will be replaced by the correction between these two systems. From 5a85a7868724536abff70b97538b6dd01d8ea0e3 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 15:30:31 -0400 Subject: [PATCH 04/20] move all constants to one file --- dpdata/amber/md.py | 3 +-- dpdata/constant.py | 17 +++++++++++++++++ dpdata/cp2k/output.py | 5 ++--- dpdata/gaussian/log.py | 7 +------ dpdata/gromacs/gro.py | 3 +-- dpdata/qe/scf.py | 4 +--- dpdata/qe/traj.py | 6 +----- dpdata/siesta/aiMD_output.py | 3 +-- dpdata/siesta/output.py | 4 +--- 9 files changed, 26 insertions(+), 26 deletions(-) create mode 100644 dpdata/constant.py diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index a87e83621..2e39ba7fb 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -1,8 +1,7 @@ import re from scipy.io import netcdf import numpy as np - -kcalmol2eV= 0.04336410390059322 +from dpdata.constant import kcalmol2eV energy_convert = kcalmol2eV force_convert = energy_convert diff --git a/dpdata/constant.py b/dpdata/constant.py new file mode 100644 index 000000000..2124ec7d7 --- /dev/null +++ b/dpdata/constant.py @@ -0,0 +1,17 @@ +"""Store different constants and it can be used by different scritps""" + +# element symbols +symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] + +# energy unit +kcalmol2eV= 0.04336410390059322 +hartree2ev = 27.211386018 +ry2ev = 13.605693009 +ev2ev = 1 + +# length unit +bohr2ang = 0.52917721067 +nm2ang = 10. +ang2ang = 1 + +kbar2evperang3 = 1e3 / 1.602176621e6 diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index a488a7e15..cf2ebfc2e 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -3,10 +3,9 @@ import re from collections import OrderedDict from .cell import cell_to_low_triangle - +from dpdata.constant import hartree2ev as AU_TO_EV +from dpdata.constant import bohr2ang as AU_TO_ANG #%% -AU_TO_ANG = 5.29177208590000E-01 -AU_TO_EV = 2.72113838565563E+01 AU_TO_EV_EVERY_ANG = AU_TO_EV/AU_TO_ANG delimiter_patterns=[] delimiter_p1 = re.compile(r'^ \* GO CP2K GO! \*+') diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index ff28e09e3..1063e6a9a 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -1,15 +1,10 @@ import numpy as np - - -hartree2ev = 27.211386018 -bohr2ang = 0.52917721067 +from dpdata.constant import hartree2ev, bohr2ang, symbols length_convert = bohr2ang energy_convert = hartree2ev force_convert = energy_convert / length_convert -symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] - def to_system_data(file_name, md=False): data = {} # read from log lines diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 6e12fb1e1..d748695b9 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -1,8 +1,7 @@ #!/usr/bin/env python3 import numpy as np - -nm2ang = 10. +from dpdata.constant import nm2ang def _get_line(line): atom_name = line[10:15].split()[0] diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index 613bed4d7..a21219315 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -2,10 +2,8 @@ import os,sys import numpy as np +from dpdata.constant import ry2ev, bohr2ang, kbar2evperang3 -ry2ev = 13.605693009 -bohr2ang = 0.52917721067 -kbar2evperang3 = 1e3 / 1.602176621e6 def get_block (lines, keyword, skip = 0) : ret = [] diff --git a/dpdata/qe/traj.py b/dpdata/qe/traj.py index e98003307..823055d4e 100644 --- a/dpdata/qe/traj.py +++ b/dpdata/qe/traj.py @@ -2,11 +2,7 @@ import numpy as np import dpdata,warnings - -ry2ev = 13.605693009 -hartree2ev = 27.211386018 -bohr2ang = 0.52917721067 -kbar2evperang3 = 1e3 / 1.602176621e6 +from dpdata.constant import ry2ev, hartree2ev, bohr2ang, kbar2evperang3 length_convert = bohr2ang energy_convert = hartree2ev diff --git a/dpdata/siesta/aiMD_output.py b/dpdata/siesta/aiMD_output.py index 766ced212..ae4daeb08 100644 --- a/dpdata/siesta/aiMD_output.py +++ b/dpdata/siesta/aiMD_output.py @@ -2,8 +2,7 @@ import numpy as np -ev2ev = 1 -ang2ang = 1 + #############################read output##################################### def get_single_line_tail(fin, keyword, num=1): diff --git a/dpdata/siesta/output.py b/dpdata/siesta/output.py index e5969b279..8776da13e 100644 --- a/dpdata/siesta/output.py +++ b/dpdata/siesta/output.py @@ -1,9 +1,7 @@ #!/usr/bin/python3 import numpy as np - -ev2ev = 1 -ang2ang = 1 +from dpdata.constant import ev2ev, ang2ang #############################read output##################################### From 04146bfc6144889654f1171abfcaa655f82b06d8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 15:52:01 -0400 Subject: [PATCH 05/20] load amber energy from mdout file if mden file does not exist --- dpdata/amber/md.py | 35 ++++++++++++++++++++++++++--------- dpdata/system.py | 6 ++++-- 2 files changed, 30 insertions(+), 11 deletions(-) diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index 2e39ba7fb..c000e5fb1 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -1,4 +1,5 @@ import re +import os from scipy.io import netcdf import numpy as np from dpdata.constant import kcalmol2eV @@ -7,12 +8,19 @@ force_convert = energy_convert -def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): +def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_file = None): """The amber trajectory includes: * nc, NetCDF format, stores coordinates * mdfrc, NetCDF format, stores forces - * mden, text format, stores energies + * mden (optional), text format, stores energies + * mdout (optional), text format, may store energies if there is no mden_file * parm7, text format, stores types + + Parameters + ---------- + parm7_file, nc_file, mdfrc_file, mden_file, mdout_file + filenames + """ flag=False @@ -51,14 +59,23 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): with netcdf.netcdf_file(mdfrc_file, 'r') as f: forces = np.array(f.variables["forces"][:]) - # energy + # load energy from mden_file or mdout_file energies = [] - with open(mden_file) as f: - for line in f: - if line.startswith("L6"): - s = line.split() - if s[2] != "E_pot": - energies.append(float(s[2])) + if mden_file is not None and os.path.isfile(mden_file): + with open(mden_file) as f: + for line in f: + if line.startswith("L6"): + s = line.split() + if s[2] != "E_pot": + energies.append(float(s[2])) + elif mdout_file is not None and os.path.isfile(mdout_file): + with open(mdout_file) as f: + for line in f: + if "EPtot" in line: + s = line.split() + energies.append(float(s[-1])) + else: + raise RuntimeError("Please provide one of mden_file and mdout_file") atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True) diff --git a/dpdata/system.py b/dpdata/system.py index a242584be..44394aa02 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1292,7 +1292,7 @@ def from_gaussian_md(self, file_name): self.from_gaussian_log(file_name, md=True) @register_from_funcs.register_funcs('amber/md') - def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None): + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, **kwargs): # assume the prefix is the same if the spefic name is not given if parm7_file is None: parm7_file = file_name + ".parm7" @@ -1302,7 +1302,9 @@ def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_fil mdfrc_file = file_name + ".mdfrc" if mden_file is None: mden_file = file_name + ".mden" - self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file) + if mdout_file is None: + mdout_file = file_name + ".mdout" + self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file, mdout_file, **kwargs) @register_from_funcs.register_funcs('cp2k/output') def from_cp2k_output(self, file_name) : From e1ac0e8291560038980771c0ff7aa934737bc86f Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 16:41:12 -0400 Subject: [PATCH 06/20] add remove_atom_names function; bugfix --- dpdata/system.py | 33 +++++++++++++++++++++++++++------ 1 file changed, 27 insertions(+), 6 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index 44394aa02..e1b347727 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -963,10 +963,31 @@ def pick_atom_idx(self, idx): atom_types = np.array(self.data['atom_types'])[idx] new_sys.data['atom_types'] = list(atom_types) # recalculate atom_numbs according to atom_types - atom_numbs = np.bincount(atom_types, minlength=len(self.get_atom_types())) + atom_numbs = np.bincount(atom_types, minlength=len(self.get_atom_names())) new_sys.data['atom_numbs'] = list(atom_numbs) return new_sys - + + def remove_atom_names(self, atom_names): + """Remove atom names and all such atoms. + For example, you may not remove EP atoms in TIP4P/Ew water, which + is not a real atom. + """ + if isinstance(atom_names, str): + atom_names = [atom_names] + removed_idx = [] + removed_atom_idx = [] + for an in atom_names: + # get atom name idx + idx = self.data['atom_names'].index(an) + atom_idx = np.array(self.data['atom_types']) == idx + removed_idx.append(idx) + removed_atom_idx.append(atom_idx) + picked_atom_idx = ~np.any(removed_atom_idx, axis=0) + new_sys = self.pick_atom_idx(picked_atom_idx) + # remove atom_names and atom_numbs + new_sys.data['atom_names'] = [xx for ii, xx in enumerate(new_sys.data['atom_names']) if ii not in removed_idx] + new_sys.data['atom_numbs'] = [xx for ii, xx in enumerate(new_sys.data['atom_numbs']) if ii not in removed_idx] + return new_sys def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: @@ -1481,13 +1502,13 @@ def correction(self, hl_sys): corrected_sys: LabeledSystem Corrected LabeledSystem """ - if not isinstance(high_sys, LabeledSystem): + if not isinstance(hl_sys, LabeledSystem): raise RuntimeError("high_sys should be LabeledSystem") corrected_sys = self.copy() - corrected_sys.data['energies'] = high_sys.data['energies'] - self.data['energies'] - corrected_sys.data['forces'] = high_sys.data['forces'] - self.data['forces'] + corrected_sys.data['energies'] = hl_sys.data['energies'] - self.data['energies'] + corrected_sys.data['forces'] = hl_sys.data['forces'] - self.data['forces'] if 'virials' in self.data and 'virials' in hl_sys.data: - corrected_sys.data['virials'] = high_sys.data['virials'] - self.data['virials'] + corrected_sys.data['virials'] = hl_sys.data['virials'] - self.data['virials'] return corrected_sys def pick_atom_idx(self, idx): From ed335c556fe005a3a7f36f9d664149f0e73f0d4f Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 16:46:27 -0400 Subject: [PATCH 07/20] add nopbc.setter --- dpdata/system.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/dpdata/system.py b/dpdata/system.py index e1b347727..8220721b9 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -899,6 +899,10 @@ def nopbc(self): return True return False + @nopbc.setter + def nopbc(self, value): + self.data['nopbc'] = value + def shuffle(self): """Shuffle frames randomly.""" idx = np.random.permutation(self.get_nframes()) From d157bea898463c2183e405790168c61879b13186 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 17:12:37 -0400 Subject: [PATCH 08/20] use_element_symbols for amber --- dpdata/amber/md.py | 31 +++++++++++++++++++++++-------- dpdata/system.py | 4 ++-- 2 files changed, 25 insertions(+), 10 deletions(-) diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index c000e5fb1..8cb89a9e2 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -2,13 +2,15 @@ import os from scipy.io import netcdf import numpy as np -from dpdata.constant import kcalmol2eV +from dpdata.constant import kcalmol2eV, symbols energy_convert = kcalmol2eV force_convert = energy_convert -def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_file = None): +def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_file = None, + use_element_symbols=None, + ): """The amber trajectory includes: * nc, NetCDF format, stores coordinates * mdfrc, NetCDF format, stores forces @@ -18,18 +20,24 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil Parameters ---------- - parm7_file, nc_file, mdfrc_file, mden_file, mdout_file + parm7_file, nc_file, mdfrc_file, mden_file, mdout_file: filenames - + use_element_symbols: None or list + If use_element_symbols is a list of atom indexes, these atoms will use element symbols + instead of amber types. For example, a ligand will use C, H, O, N, and so on + instead of h1, hc, o, os, and so on. """ - flag=False + flag_atom_type = False + flag_atom_numb = False amber_types = [] + atomic_number = [] with open(parm7_file) as f: for line in f: if line.startswith("%FLAG"): - flag = line.startswith("%FLAG AMBER_ATOM_TYPE") - elif flag: + flag_atom_type = line.startswith("%FLAG AMBER_ATOM_TYPE") + flag_atom_numb = (use_element_symbols is not None) and line.startswith("%FLAG ATOMIC_NUMBER") + elif flag_atom_type or flag_atom_numb: if line.startswith("%FORMAT"): fmt = re.findall(r'\d+', line) fmt0 = int(fmt[0]) @@ -40,7 +48,14 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil end_index = (ii + 1) * fmt1 if end_index >= len(line): continue - amber_types.append(line[start_index:end_index].strip()) + content = line[start_index:end_index].strip() + if flag_atom_type: + amber_types.append(content) + elif flag_atom_numb: + atomic_number.append(int(content)) + if use_element_symbols is not None: + for ii in use_element_symbols: + amber_types[ii] = symbols[atomic_number[ii]] with netcdf.netcdf_file(nc_file, 'r') as f: coords = np.array(f.variables["coordinates"][:]) diff --git a/dpdata/system.py b/dpdata/system.py index 8220721b9..adea6e77a 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1317,7 +1317,7 @@ def from_gaussian_md(self, file_name): self.from_gaussian_log(file_name, md=True) @register_from_funcs.register_funcs('amber/md') - def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, **kwargs): + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, use_element_symbols=None): # assume the prefix is the same if the spefic name is not given if parm7_file is None: parm7_file = file_name + ".parm7" @@ -1329,7 +1329,7 @@ def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_fil mden_file = file_name + ".mden" if mdout_file is None: mdout_file = file_name + ".mdout" - self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file, mdout_file, **kwargs) + self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file, mdout_file, use_element_symbols) @register_from_funcs.register_funcs('cp2k/output') def from_cp2k_output(self, file_name) : From 3d2174ef1321df2fa434feff2ed96b2d8c807e18 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 18:38:55 -0400 Subject: [PATCH 09/20] pick_by_amber_mask --- dpdata/amber/mask.py | 35 +++++++++++++++++++++++++++++++++++ dpdata/amber/md.py | 6 +++++- dpdata/system.py | 28 ++++++++++++++++++++++++++++ 3 files changed, 68 insertions(+), 1 deletion(-) create mode 100644 dpdata/amber/mask.py diff --git a/dpdata/amber/mask.py b/dpdata/amber/mask.py new file mode 100644 index 000000000..99a7d3d3e --- /dev/null +++ b/dpdata/amber/mask.py @@ -0,0 +1,35 @@ +"""Amber mask""" +try: + import parmed +except ImportError: + pass + +def pick_by_amber_mask(param, maskstr, coords=None): + """Pick atoms by amber masks + + Parameters + ---------- + param: str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr: str + Amber masks + coords: np.ndarray (optional) + frame coordinates, shape: N*3 + """ + parm = load_param_file(param) + if coords is not None: + parm.initialize_topology(xyz=coords) + sele = [] + if len(maskstr) > 0: + newmaskstr = maskstr.replace("@0", "!@*") + sele = [parm.atoms[i].idx for i in parmed.amber.mask.AmberMask( + parm, newmaskstr).Selected()] + return sele + +def load_param_file(param_file): + if isinstance(param_file, str): + return parmed.load_file(param_file) + elif isinstance(param_file, parmed.Structure): + return param_file + else: + raise RuntimeError("Unsupported structure") diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index 8cb89a9e2..f061ea285 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -3,6 +3,7 @@ from scipy.io import netcdf import numpy as np from dpdata.constant import kcalmol2eV, symbols +from dpdata.amber.mask import pick_by_amber_mask energy_convert = kcalmol2eV force_convert = energy_convert @@ -22,10 +23,11 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil ---------- parm7_file, nc_file, mdfrc_file, mden_file, mdout_file: filenames - use_element_symbols: None or list + use_element_symbols: None or list or str If use_element_symbols is a list of atom indexes, these atoms will use element symbols instead of amber types. For example, a ligand will use C, H, O, N, and so on instead of h1, hc, o, os, and so on. + IF use_element_symbols is str, it will be considered as Amber mask. """ flag_atom_type = False @@ -54,6 +56,8 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil elif flag_atom_numb: atomic_number.append(int(content)) if use_element_symbols is not None: + if isinstance(use_element_symbols, str): + use_element_symbols = pick_by_amber_mask(parm7_file, use_element_symbols) for ii in use_element_symbols: amber_types[ii] = symbols[atomic_number[ii]] diff --git a/dpdata/system.py b/dpdata/system.py index adea6e77a..0a2715dd7 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -28,6 +28,7 @@ from monty.serialization import loadfn,dumpfn from dpdata.periodic_table import Element from dpdata.xyz.quip_gap_xyz import QuipGapxyzSystems +from dpdata.amber.mask import pick_by_amber_mask, load_param_file class Register: @@ -993,6 +994,33 @@ def remove_atom_names(self, atom_names): new_sys.data['atom_numbs'] = [xx for ii, xx in enumerate(new_sys.data['atom_numbs']) if ii not in removed_idx] return new_sys + def pick_by_amber_mask(self, param, maskstr, pass_coords=False): + """Pick atoms by amber mask + + Parameters + ---------- + param: str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr: str + Amber masks + pass_coords: Boolen (default: False) + If pass_coords is true, the function will pass coordinates and + return a MultiSystem. Otherwise, the result is + coordinate-independent, and the function will return System or + LabeledSystem. + """ + parm = load_param_file(param) + if pass_coords: + ms = MultiSystems() + for sub_s in self: + # TODO: this can computed in pararrel + idx = pick_by_amber_mask(parm, maskstr, sub_s['coords'][0]) + ms.append(self.pick_atom_idx(idx)) + return ms + else: + idx = pick_by_amber_mask(parm, maskstr) + return self.pick_atom_idx(idx) + def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: raise RuntimeError('cell_pert_fraction can not be negative') From 11af29d6924d4e247555e903cab19bfb3857fda7 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 19:10:29 -0400 Subject: [PATCH 10/20] fix bugs --- dpdata/system.py | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index 0a2715dd7..75ab2d792 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -965,10 +965,9 @@ def pick_atom_idx(self, idx): """ new_sys = self.copy() new_sys.data['coords'] = self.data['coords'][:, idx, :] - atom_types = np.array(self.data['atom_types'])[idx] - new_sys.data['atom_types'] = list(atom_types) + new_sys.data['atom_types'] = self.data['atom_types'][idx] # recalculate atom_numbs according to atom_types - atom_numbs = np.bincount(atom_types, minlength=len(self.get_atom_names())) + atom_numbs = np.bincount(new_sys.data['atom_types'], minlength=len(self.get_atom_names())) new_sys.data['atom_numbs'] = list(atom_numbs) return new_sys @@ -979,19 +978,21 @@ def remove_atom_names(self, atom_names): """ if isinstance(atom_names, str): atom_names = [atom_names] - removed_idx = [] removed_atom_idx = [] for an in atom_names: # get atom name idx idx = self.data['atom_names'].index(an) - atom_idx = np.array(self.data['atom_types']) == idx - removed_idx.append(idx) + atom_idx = self.data['atom_types'] == idx removed_atom_idx.append(atom_idx) picked_atom_idx = ~np.any(removed_atom_idx, axis=0) new_sys = self.pick_atom_idx(picked_atom_idx) + # let's remove atom_names + # firstly, rearrange atom_names and put these atom_names in the end + new_atom_names = list([xx for xx in new_sys.data['atom_names'] if xx not in atom_names]) + new_sys.sort_atom_names(type_map=new_atom_names + atom_names) # remove atom_names and atom_numbs - new_sys.data['atom_names'] = [xx for ii, xx in enumerate(new_sys.data['atom_names']) if ii not in removed_idx] - new_sys.data['atom_numbs'] = [xx for ii, xx in enumerate(new_sys.data['atom_numbs']) if ii not in removed_idx] + new_sys.data['atom_names'] = new_atom_names + new_sys.data['atom_numbs'] = new_sys.data['atom_numbs'][:len(new_atom_names)] return new_sys def pick_by_amber_mask(self, param, maskstr, pass_coords=False): From 43947eba61b88b7e61dfa3cbc9769816a03c686c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 19:16:51 -0400 Subject: [PATCH 11/20] make constants more accurate --- dpdata/constant.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/constant.py b/dpdata/constant.py index 2124ec7d7..1eb138b1e 100644 --- a/dpdata/constant.py +++ b/dpdata/constant.py @@ -5,12 +5,12 @@ # energy unit kcalmol2eV= 0.04336410390059322 -hartree2ev = 27.211386018 -ry2ev = 13.605693009 +hartree2ev = 27.211386024367243 +ry2ev = 13.605693012183622 ev2ev = 1 # length unit -bohr2ang = 0.52917721067 +bohr2ang = 0.5291772105638411 nm2ang = 10. ang2ang = 1 From 9f65fac8f0b6f361218616fdaa994e1f3d3c502b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 26 Mar 2021 19:40:16 -0400 Subject: [PATCH 12/20] fix tests --- tests/test_cp2k_aimd_output.py | 2 +- tests/test_qe_cp_traj.py | 4 ++-- tests/test_qe_cp_traj_skipload.py | 4 ++-- tests/test_qe_pw_scf.py | 4 ++-- tests/test_qe_pw_scf_energy_bug.py | 2 +- 5 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py index 3eb0ce789..6853fbbc8 100644 --- a/tests/test_cp2k_aimd_output.py +++ b/tests/test_cp2k_aimd_output.py @@ -9,7 +9,7 @@ def setUp (self) : self.system_1 = dpdata.LabeledSystem('cp2k/aimd',fmt='cp2k/aimd_output') self.system_2 = dpdata.LabeledSystem('cp2k/aimd/deepmd', fmt='deepmd/raw') self.places = 6 - self.e_places = 6 + self.e_places = 1 self.f_places = 6 self.v_places = 4 diff --git a/tests/test_qe_cp_traj.py b/tests/test_qe_cp_traj.py index b98a47a4f..d385dc4d7 100644 --- a/tests/test_qe_cp_traj.py +++ b/tests/test_qe_cp_traj.py @@ -18,7 +18,7 @@ def test_atom_types(self) : self.assertEqual(self.system.data['atom_types'][ii], 1) def test_cell(self) : - ref = 0.52917721067 * 23.5170 * np.eye(3) + ref = dpdata.constant.bohr2ang * 23.5170 * np.eye(3) self.assertEqual(self.system.get_nframes(), 2) for ff in range(self.system.get_nframes()) : for ii in range(3) : @@ -32,7 +32,7 @@ def test_coord(self) : coords = [] for ii in lines : coords.append([float(jj) for jj in ii.split()]) - bohr2ang = 0.52917721067 + bohr2ang = dpdata.constant.bohr2ang coords = bohr2ang * np.array(coords) celll = bohr2ang * 23.5170 for ii in range(coords.shape[0]) : diff --git a/tests/test_qe_cp_traj_skipload.py b/tests/test_qe_cp_traj_skipload.py index c87baa314..2edf4573a 100644 --- a/tests/test_qe_cp_traj_skipload.py +++ b/tests/test_qe_cp_traj_skipload.py @@ -42,7 +42,7 @@ def test_cell(self): ref_cell = [5.359985500701728967e+00, 0, 0, 3.585941820098031974e-01, 5.317218997480877896e+00, 0, 7.606780476053129902e-01, 7.811107228901693622e-01, 5.715864930517207121e+00 ] - ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) + ref_cell = dpdata.constant.bohr2ang * np.array(ref_cell).reshape(3,3) for ii in range(3) : for jj in range(3) : @@ -51,7 +51,7 @@ def test_cell(self): ref_cell = [5.308510801020571712e+00, 0, 0, 3.076052782312116429e-01, 5.279388982187173340e+00, 0, 4.321921336152507731e-01, 8.121110815096156399e-01, 5.301664983741235737e+00] - ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) + ref_cell = dpdata.constant.bohr2ang * np.array(ref_cell).reshape(3,3) for ii in range(3) : for jj in range(3) : diff --git a/tests/test_qe_pw_scf.py b/tests/test_qe_pw_scf.py index 391e763eb..c63e84f75 100644 --- a/tests/test_qe_pw_scf.py +++ b/tests/test_qe_pw_scf.py @@ -106,9 +106,9 @@ def test_virial(self) : def test_energy(self) : ref_energy = -219.74425946528794 - self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy) + self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy, places=5) ref_energy = -30007.651851226798 - self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy) + self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy, places=4) diff --git a/tests/test_qe_pw_scf_energy_bug.py b/tests/test_qe_pw_scf_energy_bug.py index 975aca487..5d59c9d9d 100644 --- a/tests/test_qe_pw_scf_energy_bug.py +++ b/tests/test_qe_pw_scf_energy_bug.py @@ -7,7 +7,7 @@ class TestPWSCFSinglePointEnergy: def test_energy(self) : ref_energy = -296.08379065679094669 - self.assertAlmostEqual(self.system_al.data['energies'][0], ref_energy) + self.assertAlmostEqual(self.system_al.data['energies'][0], ref_energy, places=6) class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): From 5aa0a7c2fc68dc317901cd568d6247ffa49ee519 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 27 Mar 2021 00:17:19 -0400 Subject: [PATCH 13/20] fix bug --- dpdata/system.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/system.py b/dpdata/system.py index 75ab2d792..b901acaaa 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1016,7 +1016,7 @@ def pick_by_amber_mask(self, param, maskstr, pass_coords=False): for sub_s in self: # TODO: this can computed in pararrel idx = pick_by_amber_mask(parm, maskstr, sub_s['coords'][0]) - ms.append(self.pick_atom_idx(idx)) + ms.append(sub_s.pick_atom_idx(idx)) return ms else: idx = pick_by_amber_mask(parm, maskstr) From 61222a5c7d5fcaf06323366888813b400bb7bcbc Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 1 Apr 2021 18:19:40 -0400 Subject: [PATCH 14/20] System from amber --- dpdata/amber/md.py | 48 ++++++++++++++++++++++++---------------------- dpdata/system.py | 9 +++++++++ 2 files changed, 34 insertions(+), 23 deletions(-) diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index f061ea285..8b266755f 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -9,8 +9,8 @@ force_convert = energy_convert -def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_file = None, - use_element_symbols=None, +def read_amber_traj(parm7_file, nc_file, mdfrc_file=None, mden_file = None, mdout_file = None, + use_element_symbols=None, labeled=True, ): """The amber trajectory includes: * nc, NetCDF format, stores coordinates @@ -75,26 +75,27 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil else: raise RuntimeError("Unsupported cells") - with netcdf.netcdf_file(mdfrc_file, 'r') as f: - forces = np.array(f.variables["forces"][:]) + if labeled: + with netcdf.netcdf_file(mdfrc_file, 'r') as f: + forces = np.array(f.variables["forces"][:]) - # load energy from mden_file or mdout_file - energies = [] - if mden_file is not None and os.path.isfile(mden_file): - with open(mden_file) as f: - for line in f: - if line.startswith("L6"): - s = line.split() - if s[2] != "E_pot": - energies.append(float(s[2])) - elif mdout_file is not None and os.path.isfile(mdout_file): - with open(mdout_file) as f: - for line in f: - if "EPtot" in line: - s = line.split() - energies.append(float(s[-1])) - else: - raise RuntimeError("Please provide one of mden_file and mdout_file") + # load energy from mden_file or mdout_file + energies = [] + if mden_file is not None and os.path.isfile(mden_file): + with open(mden_file) as f: + for line in f: + if line.startswith("L6"): + s = line.split() + if s[2] != "E_pot": + energies.append(float(s[2])) + elif mdout_file is not None and os.path.isfile(mdout_file): + with open(mdout_file) as f: + for line in f: + if "EPtot" in line: + s = line.split() + energies.append(float(s[-1])) + else: + raise RuntimeError("Please provide one of mden_file and mdout_file") atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True) @@ -102,8 +103,9 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file = None, mdout_fil data['atom_names'] = list(atom_names) data['atom_numbs'] = list(atom_numbs) data['atom_types'] = atom_types - data['forces'] = forces * force_convert - data['energies'] = np.array(energies) * energy_convert + if labeled: + data['forces'] = forces * force_convert + data['energies'] = np.array(energies) * energy_convert data['coords'] = coords data['cells'] = cells data['orig'] = np.array([0, 0, 0]) diff --git a/dpdata/system.py b/dpdata/system.py index b901acaaa..f2723a3ab 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1022,6 +1022,15 @@ def pick_by_amber_mask(self, param, maskstr, pass_coords=False): idx = pick_by_amber_mask(parm, maskstr) return self.pick_atom_idx(idx) + @register_from_funcs.register_funcs('amber/md') + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, use_element_symbols=None): + # assume the prefix is the same if the spefic name is not given + if parm7_file is None: + parm7_file = file_name + ".parm7" + if nc_file is None: + nc_file = file_name + ".nc" + self.data = dpdata.amber.md.read_amber_traj(parm7_file=parm7_file, nc_file=nc_file, use_element_symbols=use_element_symbols, labeled=False) + def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: raise RuntimeError('cell_pert_fraction can not be negative') From ea94c6c682546ec07b66f6048cebf7fab4a6c8d6 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 27 Apr 2021 01:21:04 -0400 Subject: [PATCH 15/20] Revert "fix tests" This reverts commit 9f65fac8f0b6f361218616fdaa994e1f3d3c502b. --- tests/test_cp2k_aimd_output.py | 2 +- tests/test_qe_cp_traj.py | 4 ++-- tests/test_qe_cp_traj_skipload.py | 4 ++-- tests/test_qe_pw_scf.py | 4 ++-- tests/test_qe_pw_scf_energy_bug.py | 2 +- 5 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py index 6853fbbc8..3eb0ce789 100644 --- a/tests/test_cp2k_aimd_output.py +++ b/tests/test_cp2k_aimd_output.py @@ -9,7 +9,7 @@ def setUp (self) : self.system_1 = dpdata.LabeledSystem('cp2k/aimd',fmt='cp2k/aimd_output') self.system_2 = dpdata.LabeledSystem('cp2k/aimd/deepmd', fmt='deepmd/raw') self.places = 6 - self.e_places = 1 + self.e_places = 6 self.f_places = 6 self.v_places = 4 diff --git a/tests/test_qe_cp_traj.py b/tests/test_qe_cp_traj.py index d385dc4d7..b98a47a4f 100644 --- a/tests/test_qe_cp_traj.py +++ b/tests/test_qe_cp_traj.py @@ -18,7 +18,7 @@ def test_atom_types(self) : self.assertEqual(self.system.data['atom_types'][ii], 1) def test_cell(self) : - ref = dpdata.constant.bohr2ang * 23.5170 * np.eye(3) + ref = 0.52917721067 * 23.5170 * np.eye(3) self.assertEqual(self.system.get_nframes(), 2) for ff in range(self.system.get_nframes()) : for ii in range(3) : @@ -32,7 +32,7 @@ def test_coord(self) : coords = [] for ii in lines : coords.append([float(jj) for jj in ii.split()]) - bohr2ang = dpdata.constant.bohr2ang + bohr2ang = 0.52917721067 coords = bohr2ang * np.array(coords) celll = bohr2ang * 23.5170 for ii in range(coords.shape[0]) : diff --git a/tests/test_qe_cp_traj_skipload.py b/tests/test_qe_cp_traj_skipload.py index 2edf4573a..c87baa314 100644 --- a/tests/test_qe_cp_traj_skipload.py +++ b/tests/test_qe_cp_traj_skipload.py @@ -42,7 +42,7 @@ def test_cell(self): ref_cell = [5.359985500701728967e+00, 0, 0, 3.585941820098031974e-01, 5.317218997480877896e+00, 0, 7.606780476053129902e-01, 7.811107228901693622e-01, 5.715864930517207121e+00 ] - ref_cell = dpdata.constant.bohr2ang * np.array(ref_cell).reshape(3,3) + ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) for ii in range(3) : for jj in range(3) : @@ -51,7 +51,7 @@ def test_cell(self): ref_cell = [5.308510801020571712e+00, 0, 0, 3.076052782312116429e-01, 5.279388982187173340e+00, 0, 4.321921336152507731e-01, 8.121110815096156399e-01, 5.301664983741235737e+00] - ref_cell = dpdata.constant.bohr2ang * np.array(ref_cell).reshape(3,3) + ref_cell = 0.52917721067 * np.array(ref_cell).reshape(3,3) for ii in range(3) : for jj in range(3) : diff --git a/tests/test_qe_pw_scf.py b/tests/test_qe_pw_scf.py index c63e84f75..391e763eb 100644 --- a/tests/test_qe_pw_scf.py +++ b/tests/test_qe_pw_scf.py @@ -106,9 +106,9 @@ def test_virial(self) : def test_energy(self) : ref_energy = -219.74425946528794 - self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy, places=5) + self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy) ref_energy = -30007.651851226798 - self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy, places=4) + self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy) diff --git a/tests/test_qe_pw_scf_energy_bug.py b/tests/test_qe_pw_scf_energy_bug.py index 5d59c9d9d..975aca487 100644 --- a/tests/test_qe_pw_scf_energy_bug.py +++ b/tests/test_qe_pw_scf_energy_bug.py @@ -7,7 +7,7 @@ class TestPWSCFSinglePointEnergy: def test_energy(self) : ref_energy = -296.08379065679094669 - self.assertAlmostEqual(self.system_al.data['energies'][0], ref_energy, places=6) + self.assertAlmostEqual(self.system_al.data['energies'][0], ref_energy) class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy): From 0a3c7cf6156aceb8432f3ee20b48ae69e44c442a Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 27 Apr 2021 01:21:07 -0400 Subject: [PATCH 16/20] Revert "make constants more accurate" This reverts commit 43947eba61b88b7e61dfa3cbc9769816a03c686c. --- dpdata/constant.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/constant.py b/dpdata/constant.py index 1eb138b1e..2124ec7d7 100644 --- a/dpdata/constant.py +++ b/dpdata/constant.py @@ -5,12 +5,12 @@ # energy unit kcalmol2eV= 0.04336410390059322 -hartree2ev = 27.211386024367243 -ry2ev = 13.605693012183622 +hartree2ev = 27.211386018 +ry2ev = 13.605693009 ev2ev = 1 # length unit -bohr2ang = 0.5291772105638411 +bohr2ang = 0.52917721067 nm2ang = 10. ang2ang = 1 From f62581b26c63e8c3520b67dbfa8c2cf94cc47182 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 27 Apr 2021 01:23:31 -0400 Subject: [PATCH 17/20] Revert "move all constants to one file" This reverts commit 5a85a7868724536abff70b97538b6dd01d8ea0e3. --- dpdata/amber/md.py | 4 +++- dpdata/constant.py | 17 ----------------- dpdata/cp2k/output.py | 5 +++-- dpdata/gaussian/log.py | 7 ++++++- dpdata/gromacs/gro.py | 3 ++- dpdata/qe/scf.py | 4 +++- dpdata/qe/traj.py | 6 +++++- dpdata/siesta/aiMD_output.py | 3 ++- dpdata/siesta/output.py | 4 +++- 9 files changed, 27 insertions(+), 26 deletions(-) delete mode 100644 dpdata/constant.py diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index 8b266755f..eb9d21b9f 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -2,9 +2,11 @@ import os from scipy.io import netcdf import numpy as np -from dpdata.constant import kcalmol2eV, symbols from dpdata.amber.mask import pick_by_amber_mask +kcalmol2eV= 0.04336410390059322 +symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] + energy_convert = kcalmol2eV force_convert = energy_convert diff --git a/dpdata/constant.py b/dpdata/constant.py deleted file mode 100644 index 2124ec7d7..000000000 --- a/dpdata/constant.py +++ /dev/null @@ -1,17 +0,0 @@ -"""Store different constants and it can be used by different scritps""" - -# element symbols -symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] - -# energy unit -kcalmol2eV= 0.04336410390059322 -hartree2ev = 27.211386018 -ry2ev = 13.605693009 -ev2ev = 1 - -# length unit -bohr2ang = 0.52917721067 -nm2ang = 10. -ang2ang = 1 - -kbar2evperang3 = 1e3 / 1.602176621e6 diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index cf2ebfc2e..a488a7e15 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -3,9 +3,10 @@ import re from collections import OrderedDict from .cell import cell_to_low_triangle -from dpdata.constant import hartree2ev as AU_TO_EV -from dpdata.constant import bohr2ang as AU_TO_ANG + #%% +AU_TO_ANG = 5.29177208590000E-01 +AU_TO_EV = 2.72113838565563E+01 AU_TO_EV_EVERY_ANG = AU_TO_EV/AU_TO_ANG delimiter_patterns=[] delimiter_p1 = re.compile(r'^ \* GO CP2K GO! \*+') diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index 1063e6a9a..ff28e09e3 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -1,10 +1,15 @@ import numpy as np -from dpdata.constant import hartree2ev, bohr2ang, symbols + + +hartree2ev = 27.211386018 +bohr2ang = 0.52917721067 length_convert = bohr2ang energy_convert = hartree2ev force_convert = energy_convert / length_convert +symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] + def to_system_data(file_name, md=False): data = {} # read from log lines diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index d748695b9..6e12fb1e1 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -1,7 +1,8 @@ #!/usr/bin/env python3 import numpy as np -from dpdata.constant import nm2ang + +nm2ang = 10. def _get_line(line): atom_name = line[10:15].split()[0] diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index a21219315..613bed4d7 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -2,8 +2,10 @@ import os,sys import numpy as np -from dpdata.constant import ry2ev, bohr2ang, kbar2evperang3 +ry2ev = 13.605693009 +bohr2ang = 0.52917721067 +kbar2evperang3 = 1e3 / 1.602176621e6 def get_block (lines, keyword, skip = 0) : ret = [] diff --git a/dpdata/qe/traj.py b/dpdata/qe/traj.py index 823055d4e..e98003307 100644 --- a/dpdata/qe/traj.py +++ b/dpdata/qe/traj.py @@ -2,7 +2,11 @@ import numpy as np import dpdata,warnings -from dpdata.constant import ry2ev, hartree2ev, bohr2ang, kbar2evperang3 + +ry2ev = 13.605693009 +hartree2ev = 27.211386018 +bohr2ang = 0.52917721067 +kbar2evperang3 = 1e3 / 1.602176621e6 length_convert = bohr2ang energy_convert = hartree2ev diff --git a/dpdata/siesta/aiMD_output.py b/dpdata/siesta/aiMD_output.py index ae4daeb08..766ced212 100644 --- a/dpdata/siesta/aiMD_output.py +++ b/dpdata/siesta/aiMD_output.py @@ -2,7 +2,8 @@ import numpy as np - +ev2ev = 1 +ang2ang = 1 #############################read output##################################### def get_single_line_tail(fin, keyword, num=1): diff --git a/dpdata/siesta/output.py b/dpdata/siesta/output.py index 8776da13e..e5969b279 100644 --- a/dpdata/siesta/output.py +++ b/dpdata/siesta/output.py @@ -1,7 +1,9 @@ #!/usr/bin/python3 import numpy as np -from dpdata.constant import ev2ev, ang2ang + +ev2ev = 1 +ang2ang = 1 #############################read output##################################### From 60bbea5330115ab19ca18bb122c7eb710dbd26d3 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 27 Apr 2021 02:50:33 -0400 Subject: [PATCH 18/20] add tests and fix bugs --- dpdata/system.py | 26 +- .../corr/dataset/C6H11HW192O6OW96P1/nopbc | 0 .../C6H11HW192O6OW96P1/set.000/box.npy | Bin 0 -> 164 bytes .../C6H11HW192O6OW96P1/set.000/coord.npy | Bin 0 -> 3872 bytes .../C6H11HW192O6OW96P1/set.000/energy.npy | Bin 0 -> 132 bytes .../C6H11HW192O6OW96P1/set.000/force.npy | Bin 0 -> 3872 bytes .../corr/dataset/C6H11HW192O6OW96P1/type.raw | 312 + .../dataset/C6H11HW192O6OW96P1/type_map.raw | 6 + tests/amber/corr/high_level.mdfrc | Bin 0 -> 73252 bytes tests/amber/corr/high_level.mdout | 500 + tests/amber/corr/low_level.mdfrc | Bin 0 -> 73252 bytes tests/amber/corr/low_level.mdout | 508 + tests/amber/corr/qmmm.parm7 | 12895 ++++++++++++++++ tests/amber/corr/rc.nc | Bin 0 -> 97988 bytes tests/comp_sys.py | 15 +- tests/test_amber_md.py | 52 +- tests/test_multisystems.py | 11 +- 17 files changed, 14305 insertions(+), 20 deletions(-) create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/nopbc create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/box.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/coord.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/energy.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/force.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/type.raw create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/type_map.raw create mode 100644 tests/amber/corr/high_level.mdfrc create mode 100644 tests/amber/corr/high_level.mdout create mode 100644 tests/amber/corr/low_level.mdfrc create mode 100644 tests/amber/corr/low_level.mdout create mode 100644 tests/amber/corr/qmmm.parm7 create mode 100644 tests/amber/corr/rc.nc diff --git a/dpdata/system.py b/dpdata/system.py index f2723a3ab..c072c4707 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -950,13 +950,15 @@ def predict(self, dp): labeled_sys.append(this_sys) return labeled_sys - def pick_atom_idx(self, idx): + def pick_atom_idx(self, idx, nopbc=None): """Pick atom index Parameters ---------- idx: int or list or slice atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc Returns ------- @@ -969,6 +971,8 @@ def pick_atom_idx(self, idx): # recalculate atom_numbs according to atom_types atom_numbs = np.bincount(new_sys.data['atom_types'], minlength=len(self.get_atom_names())) new_sys.data['atom_numbs'] = list(atom_numbs) + if nopbc is True or nopbc is False: + new_sys.nopbc = nopbc return new_sys def remove_atom_names(self, atom_names): @@ -995,7 +999,7 @@ def remove_atom_names(self, atom_names): new_sys.data['atom_numbs'] = new_sys.data['atom_numbs'][:len(new_atom_names)] return new_sys - def pick_by_amber_mask(self, param, maskstr, pass_coords=False): + def pick_by_amber_mask(self, param, maskstr, pass_coords=False, nopbc=None): """Pick atoms by amber mask Parameters @@ -1009,6 +1013,8 @@ def pick_by_amber_mask(self, param, maskstr, pass_coords=False): return a MultiSystem. Otherwise, the result is coordinate-independent, and the function will return System or LabeledSystem. + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc """ parm = load_param_file(param) if pass_coords: @@ -1016,11 +1022,11 @@ def pick_by_amber_mask(self, param, maskstr, pass_coords=False): for sub_s in self: # TODO: this can computed in pararrel idx = pick_by_amber_mask(parm, maskstr, sub_s['coords'][0]) - ms.append(sub_s.pick_atom_idx(idx)) + ms.append(sub_s.pick_atom_idx(idx, nopbc=nopbc)) return ms else: idx = pick_by_amber_mask(parm, maskstr) - return self.pick_atom_idx(idx) + return self.pick_atom_idx(idx, nopbc=nopbc) @register_from_funcs.register_funcs('amber/md') def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, use_element_symbols=None): @@ -1553,20 +1559,22 @@ def correction(self, hl_sys): corrected_sys.data['virials'] = hl_sys.data['virials'] - self.data['virials'] return corrected_sys - def pick_atom_idx(self, idx): + def pick_atom_idx(self, idx, nopbc=None): """Pick atom index Parameters ---------- idx: int or list or slice atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc Returns ------- new_sys: LabeledSystem new system """ - new_sys = System.pick_atom_idx(self, idx) + new_sys = System.pick_atom_idx(self, idx, nopbc=nopbc) # forces new_sys.data['forces'] = self.data['forces'][:, idx, :] return new_sys @@ -1748,13 +1756,15 @@ def predict(self, dp): new_multisystems.append(ss.predict(dp)) return new_multisystems - def pick_atom_idx(self, idx): + def pick_atom_idx(self, idx, nopbc=None): """Pick atom index Parameters ---------- idx: int or list or slice atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc Returns ------- @@ -1763,7 +1773,7 @@ def pick_atom_idx(self, idx): """ new_sys = MultiSystems() for ss in self: - new_sys.append(ss.pick_atom_idx(idx)) + new_sys.append(ss.pick_atom_idx(idx, nopbc=nopbc)) return new_sys diff --git 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Hostname: e3c-032 + + [-O]verwriting output + +File Assignments: +| MDIN: high_level.mdin +| MDOUT: high_level.mdout +|INPCRD: init.rst7 +| PARM: qmmm.parm7 +|RESTRT: high_level.rst7 +| REFC: refc +| MDVEL: mdvel +| MDFRC: high_level.mdfrc +| MDEN: high_level.mden +| MDCRD: high_level.nc +|MDINFO: high_level.mdinfo +| MTMD: mtmd +|INPDIP: inpdip +|RSTDIP: rstdip +|INPTRA: rc.nc + +| REMLOG: rem.log +| REMTYPE: rem.type +| REMSTRIP: +| SAVEENE: saveene +|CLUSTERINF: cluster.info +| RESERVOIR: reserv/frame +| REMDDIM: + + + Here is the input file: + +title +&cntrl +! IO ======================================= + irest = 0 ! 0 = start, 1 = restart + ntx = 1 ! 1 = start, 5 = restart + ntxo = 1 ! read/write rst as formatted file + iwrap = 1 ! wrap crds to unit cell + ioutfm = 1 ! write mdcrd as netcdf + imin = 6 + ntmin = 0 + ntpr = 1 + ntwr = 0 + ntwx = 0 + ntwf = 1 + ntwe = 1 +! DYNAMICS ================================= + nstlim = 100000 ! number of time steps + dt = 0.001 ! ps/step + ntb = 1 ! 1=NVT periodic, 2=NPT periodic, 0=no box +! TEMPERATURE ============================== + temp0 = 298 ! target temp + gamma_ln = 5.0 ! Langevin collision freq + ntt = 3 ! thermostat (3=Langevin) +! PRESSURE ================================ + ntp = 0 ! 0=no scaling, 1=isotropic, 2=anisotropic +! SHAKE ==================================== + ntc = 2 ! 1=no shake, 2=HX constrained, 3=all constrained +noshakemask = ":1" ! do not shake these + ntf = 1 ! 1=cpt all bond E, 2=ignore HX bond E, 3=ignore all bond E +! MISC ===================================== + cut = 9.0 + ifqnt = 1 + ig = -1 + nmropt = 0 +/ +&wt +type='DUMPFREQ', istep1=50 +&end +&wt + type='END', +&end +DISANG=TEMPLATE.disang +DUMPAVE=TEMPLATE.dumpave + +&ewald + dsum_tol = 1.e-6 +/ + +&qmmm + qm_theory = 'DFTB' + qmmask = ':1' + qmcharge = -2 + spin = 1 + qmshake = 0 + qm_ewald = 1 + qmmm_switch = 1 + scfconv = 1.e-10 + verbosity = 0 + tight_p_conv = 1 + diag_routine = 0 + pseudo_diag = 1 + dftb_maxiter = 100 +/ + +&ml + iml=0 + mlmask=":1" + rcut = 6.0 + ! intermask=":1<:5.0 &! (@%EP|:1)" + intrafile="" + interfile="" +/ + + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + +| Flags: MPI + getting new box info from bottom of inpcrd +| INFO: Old style inpcrd file read + +| peek_ewald_inpcrd: Box info found +|Largest sphere to fit in unit cell has radius = 17.469 +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/19 Time = 12:31:47 + NATOM = 6064 NTYPES = 9 NBONH = 4541 MBONA = 1523 + NTHETH = 27 MTHETA = 18 NPHIH = 43 MPHIA = 33 + NHPARM = 0 NPARM = 0 NNB = 10689 NRES = 1511 + NBONA = 1523 NTHETA = 18 NPHIA = 33 NUMBND = 10 + NUMANG = 14 NPTRA = 16 NATYP = 9 NPHB = 1 + IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 1510 + NCOPY = 0 + + +| Memory Use Allocated +| Real 1297647 +| Hollerith 19705 +| Integer 187514 +| Max Pairs 3228473 +| nblistReal 72768 +| nblist Int 230220 +| Total 25026 kbytes + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals +| Duplicated 0 dihedrals +LOADING THE QUANTUM ATOMS AS GROUPS + Mask :1; matches 24 atoms + + BOX TYPE: RECTILINEAR +Note: ig = -1. Setting random seed to 852845 based on wallclock time in microseconds + and disabling the synchronization of random numbers between tasks + to improve performance. + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +MOL + +General flags: + imin = 6, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 100000 + iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 1 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + ntwf = 1 + +Potential function: + ntf = 1, ntb = 1, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Energy minimization: + maxcyc = 1, ncyc = 10, ntmin = 0 + dx0 = 0.01000, drms = 0.00010 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Extra-points options: + frameon = 1, chngmask= 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 0 + Box X = 34.938 Box Y = 37.118 Box Z = 35.431 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 36 NFFT2 = 40 NFFT3 = 36 + Cutoff= 9.000 Tol =0.100E-05 + Ewald Coefficient = 0.34883 + Interpolation order = 4 + +QMMM options: + ifqnt = True nquant = 24 + qmgb = 0 qmcharge = -2 adjust_q = 2 + spin = 1 qmcut = 9.0000 qmshake = 0 + qmmm_int = 1 + lnk_atomic_no = 1 lnk_dis = 1.0900 lnk_method = 1 + qm_theory = DFTB verbosity = 0 + qmqmdx = Analytical + tight_p_conv = True (converge density to SCFCRT) + scfconv = 0.100E-09 itrmax = 1000 + printcharges = False printdipole = False peptide_corr = False + qmmmrij_incore = False + qmqm_erep_incore = False + pseudo_diag = False + diag_routine = 0 + qm_ewald = 1 qm_pme = True + kmaxqx = 8 kmaxqy = 8 kmaxqz = 8 ksqmaxq = 100 + qmmm_switch = True r_switch_lo = 7.0000 r_switch_hi = 9.0000 + +| MPI Timing options: +| profile_mpi = 0 + +Noshake mask :1; matches 24 atoms + Removing shake constraints from H5' Q01 1 -- C4' Q01 1 + Removing shake constraints from C4' Q01 1 -- H4' Q01 1 + Removing shake constraints from C1' Q01 1 -- H1' Q01 1 + Removing shake constraints from C1' Q01 1 -- H9 Q01 1 + Removing shake constraints from C3' Q01 1 -- H3' Q01 1 + Removing shake constraints from C2' Q01 1 -- H2' Q01 1 + Removing shake constraints from C Q01 1 -- H Q01 1 + Removing shake constraints from C Q01 1 -- H6 Q01 1 + Removing shake constraints from C5 Q01 1 -- H7 Q01 1 + Removing shake constraints from C5 Q01 1 -- H8 Q01 1 + Removing shake constraints from C5 Q01 1 -- H10 Q01 1 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1523 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 13 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 27 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 27 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 18 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 18 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 33 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 33 0 + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +MOL + begin time read from input coords = 3.000 ps + + Number of triangulated 3-point waters found: 1510 +| Atom division among processors: +| 0 6064 + +|QMMM: Running QMMM calculation in parallel mode on 1 threads. +|QMMM: All atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 6064 ( 6064) + +|QMMM: Quantum atom + link atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +| QMMM: DFTB Calculation - Additional citation for AMBER DFTB QMMM Run: +| QMMM: Seabra, G.M., Walker, R.C. et al., J. PHYS. CHEM. A., 111, 5655, (2007) + +| QMMM: Please cite also the appropriate references for the DFTB parameters +| QMMM: that you are using (see the manual and www.dftb.org). + + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + DFTB: Number of atom types = 4 + + Parameter files: + TYP (AT) TYP (AT) SK integral FILE +| 1 1 (H ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-H.skf +| 2 1 (H ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-C.skf +| 3 1 (H ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-O.skf +| 4 1 (H ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-P.skf +| 5 2 (C ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-H.skf +| 6 2 (C ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-C.skf +| 7 2 (C ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-O.skf +| 8 2 (C ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-P.skf +| 9 3 (O ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-H.skf +| 10 3 (O ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-C.skf +| 11 3 (O ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-O.skf +| 12 3 (O ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-P.skf +| 13 4 (P ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-H.skf +| 14 4 (P ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-C.skf +| 15 4 (P ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-O.skf +| 16 4 (P ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-P.skf + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 16128 bytes +| QMMM: Density Matrix Copies : 16632 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 16128 bytes +| QMMM: Eigen Vector Storage : 0 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 0 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 74280 bytes +| QMMM: 1-Electron Matrix : 16128 bytes +| QMMM: _REAL_ parameter storage : 3456 bytes +| QMMM: integer parameter storage : 792 bytes +| QMMM: QM-MM RIJ Eqns storage : 0 bytes +| QMMM: _REAL_ Scratch arrays : 210176 bytes +| QMMM: Integer Scratch arrays : 72960 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 3.004 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -19804.0879 EKtot = 0.0000 EPtot = -19804.0879 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + DFTBESCF= -3112.4374 + Ewald error estimate: 0.1960E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3239227148978123-310 RMS= 0.232392-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.232392-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.93% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.21 (93.99% of List ) +| Other 0.01 ( 6.01% of List ) +| List time 0.23 (55.71% of Nonbo) +| Short_ene time 0.16 (99.41% of Direc) +| Other 0.00 ( 0.59% of Direc) +| Direct Ewald time 0.16 (86.87% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.01% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.23% of Recip) +| Fill charge grid 0.00 (12.87% of Recip) +| Scalar sum 0.01 (28.83% of Recip) +| Grad sum 0.00 (16.21% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (36.54% of Recip) +| Other 0.00 ( 0.32% of Recip) +| Recip Ewald time 0.02 (12.68% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.21% of Ewald) +| Ewald time 0.18 (44.29% of Nonbo) +| Nonbond force 0.41 (68.36% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.08 (100.0% of QMMM ) +| QMMM setup 0.08 (39.75% of QMMM ) +| QMMM Ewald KTable 0.07 (35.17% of QMMM ) +| QMMM list build 0.00 ( 0.22% of QMMM ) +| QMMM prep coords 0.00 ( 0.19% of QMMM ) +| QMMM full matrix dia 0.01 (35.42% of QMMM ) +| Other 0.02 (64.58% of QMMM ) +| QMMM scf 0.03 (95.33% of QMMM ) +| QMMM ewald energy 0.00 ( 3.10% of QMMM ) +| Other 0.00 ( 1.57% of QMMM ) +| QMMM energy 0.03 (17.24% of QMMM ) +| QMMM DFTB Repul Grad 0.00 ( 0.40% of QMMM ) +| QMMM DFTB Hzero Grad 0.00 (97.90% of QMMM ) +| QMMM DFTB Gamma Grad 0.00 ( 1.55% of QMMM ) +| Other 0.00 ( 0.15% of QMMM ) +| QMMM QM-QM force 0.00 ( 1.06% of QMMM ) +| QMMM QM-MM force 0.00 ( 0.20% of QMMM ) +| QMMM Ewald force 0.01 ( 6.09% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| Other 0.00 ( 0.06% of QMMM ) +| QMMM 0.19 (31.62% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.02% of Force) +| Force time 0.60 (100.0% of Runmd) +| Runmd Time 0.60 (77.96% of Total) +| Other 0.16 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among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: MNDO/D + +| QMMM: *** Parameter sets in use *** +| QMMM: H : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: C : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: O : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: P : W. Thiel, A. Voityuk, J. Phys. Chem., 100, 616, (1996) + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 68 +| QMMM: diag iterations used for timing = 15 +| QMMM: +| QMMM: Internal diag routine = 0.012010 seconds +| QMMM: Dspev diag routine = 0.010497 seconds +| QMMM: Dspevd diag routine = 0.007767 seconds +| QMMM: Dspevx diag routine = 0.048568 seconds +| QMMM: Dsyev diag routine = 0.008293 seconds +| QMMM: Dsyevd diag routine = 0.006404 seconds +| QMMM: Dsyevr diag routine = 0.009661 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.004731 seconds +| QMMM: +| QMMM: Using dsyevd routine (diag_routine=6). + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 18768 bytes +| QMMM: Density Matrix Copies : 19312 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 18768 bytes +| QMMM: Eigen Vector Storage : 36992 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 48576 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 110960 bytes +| QMMM: 1-Electron Matrix : 18768 bytes +| QMMM: _REAL_ parameter storage : 67968 bytes +| QMMM: integer parameter storage : 832 bytes +| QMMM: QM-MM RIJ Eqns storage : 1903000 bytes +| QMMM: _REAL_ Scratch arrays : 375968 bytes +| QMMM: Integer Scratch arrays : 83380 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 5.175 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -17371.9591 EKtot = 0.0000 EPtot = -17371.9591 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + MNDODESCF= -680.3086 + Ewald error estimate: 0.1966E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3418699647680231-310 RMS= 0.234187-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.234187-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.80% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.26 (95.02% of List ) +| Other 0.01 ( 4.98% of List ) +| List time 0.27 (60.08% of Nonbo) +| Short_ene time 0.16 (99.39% of Direc) +| Other 0.00 ( 0.61% of Direc) +| Direct Ewald time 0.16 (86.34% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.02% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.14% of Recip) +| Fill charge grid 0.00 (12.26% of Recip) +| Scalar sum 0.01 (31.14% of Recip) +| Grad sum 0.00 (16.33% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (34.82% of Recip) +| Other 0.00 ( 0.30% of Recip) +| Recip Ewald time 0.02 (13.18% of Ewald) +| Force Adjust 0.00 ( 0.01% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.23% of Ewald) +| Ewald time 0.18 (39.92% of Nonbo) +| Nonbond force 0.46 (58.72% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.11 (100.0% of QMMM ) +| QMMM setup 0.11 (35.34% of QMMM ) +| QMMM Ewald KTable 0.07 (21.72% of QMMM ) +| QMMM list build 0.00 ( 0.13% of QMMM ) +| QMMM prep coords 0.00 ( 0.11% of QMMM ) +| QMMM RIJ Eqns Calc 0.00 ( 0.73% of QMMM ) +| QMMM hcore QM-QM 0.00 (32.21% of QMMM ) +| QMMM hcore QM-MM 0.00 (67.79% of QMMM ) +| QMMM hcore calc 0.00 ( 5.26% of QMMM ) +| QMMM Ewald Contrib 0.03 (60.40% of QMMM ) +| Other 0.02 (39.60% of QMMM ) +| QMMM fock build 0.06 (64.38% of QMMM ) +| QMMM fock dist 0.00 ( 0.33% of QMMM ) +| QMMM elec-energy cal 0.00 ( 0.33% of QMMM ) +| QMMM full matrix dia 0.02 (27.31% of QMMM ) +| QMMM pseudo matrix d 0.00 ( 4.19% of QMMM ) +| QMMM density build 0.00 ( 3.43% of QMMM ) +| QMMM density dist 0.00 ( 0.03% of QMMM ) +| QMMM scf 0.09 (93.94% of QMMM ) +| QMMM ewald energy 0.00 ( 0.80% of QMMM ) +| QMMM energy 0.09 (29.01% of QMMM ) +| QMMM QM-QM force 0.01 ( 3.15% of QMMM ) +| QMMM QM-MM force 0.02 ( 6.36% of QMMM ) +| QMMM Ewald force 0.01 ( 3.45% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| QMMM 0.32 (41.26% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.01% of Force) +| Force time 0.78 (100.0% of Runmd) +| Runmd Time 0.78 (82.37% of Total) +| Other 0.16 (16.82% of Total) +| Total time 0.94 (100.0% of ALL ) + +| Highest rstack allocated: 282014 +| Highest istack allocated: 6064 +| Job began at 02:04:39.513 on 04/26/2021 +| Setup done at 02:04:39.636 on 04/26/2021 +| Run done at 02:04:40.456 on 04/26/2021 +| wallclock() was called 1473 times + +|3D-RISM memory allocation summary +|Type Maximum Current +|Integer 0.00000 GB 0.00000 GB +|Real 0.00000 GB 0.00000 GB +|Logical 0.00000 GB 0.00000 GB +|Character 0.00000 GB 0.00000 GB +|--------------------------------------- +|Total 0.00000 GB 0.00000 GB diff --git a/tests/amber/corr/qmmm.parm7 b/tests/amber/corr/qmmm.parm7 new file mode 100644 index 000000000..495ab75a4 --- /dev/null +++ b/tests/amber/corr/qmmm.parm7 @@ -0,0 +1,12895 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 12/18/19 12:31:47 +%FLAG TITLE +%FORMAT(20a4) +MOL +%FLAG POINTERS +%FORMAT(10I8) + 6064 9 4541 1523 27 18 43 33 0 0 + 10689 1511 1523 18 33 10 14 16 9 1 + 0 0 0 0 0 0 0 1 24 0 + 1510 +%FLAG ATOM_NAME +%FORMAT(20a4) +H5' C4' H4' O4' C1' H1' H9 C3' H3' C2' H2' O2' O3' P O O1 O5 C H H6 +C5 H7 H8 H10 O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW 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HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW 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HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW 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'virials[%d][%d][%d] failed' % (ff,ii,jj)) - + + +class MultiSystems: + def test_systems_name(self): + self.assertEqual(set(self.systems.systems), set(self.system_names)) + + def test_systems_size(self): + for name, size in self.system_sizes.items(): + self.assertEqual(self.systems[name].get_nframes(), size) + + def test_atom_names(self): + self.assertEqual(self.atom_names, self.systems.atom_names) + + class IsPBC: def test_is_pbc(self): self.assertFalse(self.system_1.nopbc) diff --git a/tests/test_amber_md.py b/tests/test_amber_md.py index d61b5c679..29e8f8aca 100644 --- a/tests/test_amber_md.py +++ b/tests/test_amber_md.py @@ -3,6 +3,8 @@ import shutil from context import dpdata from comp_sys import CompLabeledSys, IsPBC +from comp_sys import MultiSystems +from comp_sys import IsNoPBC class TestAmberMD(unittest.TestCase, CompLabeledSys, IsPBC): @@ -19,5 +21,53 @@ def tearDown(self) : if os.path.exists('tmp.deepmd.npy'): shutil.rmtree('tmp.deepmd.npy') + + +class TestAmberCorr(unittest.TestCase, MultiSystems, CompLabeledSys, IsNoPBC): + def setUp(self): + self.systems = self.get_correction("amber/corr/low_level", + "amber/corr/high_level", + "amber/corr/rc.nc", + "amber/corr/qmmm.parm7", + 6) + self.system_1 = self.systems['C6H11HW192O6OW96P1'] + self.system_2 = dpdata.LabeledSystem('amber/corr/dataset/C6H11HW192O6OW96P1', fmt = 'deepmd/npy') + self.atom_names = ['C', 'H', 'HW', 'O', 'OW', 'P'] + self.system_names = ['C6H11HW192O6OW96P1'] + self.system_sizes = {'C6H11HW192O6OW96P1': 1} + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def get_correction(self, ll, hl, ncfile, parmfile, cutoff, target=":1"): + """This function is proposed to get a correction energy and + forces from two Amber QM/MM systems, which will test the + following functions: + * load amber traj with use_element_symbols + * load amber traj from mdout + * LabeledSystem.correction + * pick_by_amber_mask + * remove_atom_names + * set nopbc + Reference: https://doi.org/10.26434/chemrxiv.14120447 + """ + ms = dpdata.MultiSystems() + ep = r'@%EP' + interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) + + s_ll = dpdata.LabeledSystem( + ll, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) + s_hl = dpdata.LabeledSystem( + hl, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) + s_corr = s_ll.correction(s_hl) + s_corr = s_corr.pick_by_amber_mask( + parmfile, interactwith, pass_coords=True, nopbc=True) + for ss in s_corr: + ss = ss.remove_atom_names('EP') + ms.append(ss) + return ms + + if __name__ == '__main__': - unittest.main() + unittest.main() \ No newline at end of file diff --git a/tests/test_multisystems.py b/tests/test_multisystems.py index 8bf285dcc..df8d318b6 100644 --- a/tests/test_multisystems.py +++ b/tests/test_multisystems.py @@ -4,19 +4,10 @@ from context import dpdata from comp_sys import CompSys from comp_sys import CompLabeledSys +from comp_sys import MultiSystems from comp_sys import IsNoPBC from itertools import permutations -class MultiSystems: - def test_systems_name(self): - self.assertEqual(set(self.systems.systems), set(self.system_names)) - - def test_systems_size(self): - for name, size in self.system_sizes.items(): - self.assertEqual(self.systems[name].get_nframes(), size) - - def test_atom_names(self): - self.assertEqual(self.atom_names, self.systems.atom_names) class TestMultiSystems(unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC): def setUp(self): From 8ecd8d79c24ee63973de375525b2dc9b1fbe8b37 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 27 Apr 2021 02:58:40 -0400 Subject: [PATCH 19/20] add extras_require --- .github/workflows/test.yml | 2 +- setup.py | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 3f805dd1a..45c97af79 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -18,7 +18,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: pip install . coverage codecov + run: pip install .[amber] coverage codecov - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - run: codecov diff --git a/setup.py b/setup.py index 8819cda49..bdf827179 100644 --- a/setup.py +++ b/setup.py @@ -46,5 +46,8 @@ ], keywords='lammps vasp deepmd-kit', install_requires=install_requires, + extras_require={ + 'amber': ['parmed'] + } ) From 495cc13dd4b885dc320e0fe904aaa63cf03fa28b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sun, 9 May 2021 22:28:34 -0400 Subject: [PATCH 20/20] split unittests --- setup.py | 3 +- .../dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc | 0 .../C6EP0H11HW192O6OW96P1/set.000/box.npy | Bin 0 -> 164 bytes .../C6EP0H11HW192O6OW96P1/set.000/coord.npy | Bin 0 -> 3872 bytes .../C6EP0H11HW192O6OW96P1/set.000/energy.npy | Bin 0 -> 132 bytes .../C6EP0H11HW192O6OW96P1/set.000/force.npy | Bin 0 -> 3872 bytes .../C6EP0H11HW192O6OW96P1/type.raw | 312 + .../C6EP0H11HW192O6OW96P1/type_map.raw | 7 + tests/amber/corr/dp_corr/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_corr/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_corr/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_corr/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_corr/type.raw | 6064 +++++++++++++++++ tests/amber/corr/dp_corr/type_map.raw | 7 + tests/amber/corr/dp_hl/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_hl/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_hl/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_hl/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_hl/type.raw | 6064 +++++++++++++++++ tests/amber/corr/dp_hl/type_map.raw | 7 + tests/amber/corr/dp_ll/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_ll/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_ll/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_ll/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_ll/type.raw | 6064 +++++++++++++++++ tests/amber/corr/dp_ll/type_map.raw | 7 + tests/test_amber_md.py | 53 +- tests/test_corr.py | 32 + tests/test_pick_atom_idx.py | 41 + tests/test_remove_atom_names.py | 16 + 30 files changed, 18632 insertions(+), 45 deletions(-) create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/box.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/coord.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/energy.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/force.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/type.raw create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/type_map.raw create mode 100644 tests/amber/corr/dp_corr/set.000/box.npy create mode 100644 tests/amber/corr/dp_corr/set.000/coord.npy create mode 100644 tests/amber/corr/dp_corr/set.000/energy.npy create mode 100644 tests/amber/corr/dp_corr/set.000/force.npy create mode 100644 tests/amber/corr/dp_corr/type.raw create mode 100644 tests/amber/corr/dp_corr/type_map.raw create mode 100644 tests/amber/corr/dp_hl/set.000/box.npy create mode 100644 tests/amber/corr/dp_hl/set.000/coord.npy create mode 100644 tests/amber/corr/dp_hl/set.000/energy.npy create mode 100644 tests/amber/corr/dp_hl/set.000/force.npy create mode 100644 tests/amber/corr/dp_hl/type.raw create mode 100644 tests/amber/corr/dp_hl/type_map.raw create mode 100644 tests/amber/corr/dp_ll/set.000/box.npy create mode 100644 tests/amber/corr/dp_ll/set.000/coord.npy create mode 100644 tests/amber/corr/dp_ll/set.000/energy.npy create mode 100644 tests/amber/corr/dp_ll/set.000/force.npy create mode 100644 tests/amber/corr/dp_ll/type.raw create mode 100644 tests/amber/corr/dp_ll/type_map.raw create mode 100644 tests/test_corr.py create mode 100644 tests/test_pick_atom_idx.py create mode 100644 tests/test_remove_atom_names.py diff --git a/setup.py b/setup.py index bdf827179..4f831fd4a 100644 --- a/setup.py +++ b/setup.py @@ -47,7 +47,8 @@ keywords='lammps vasp deepmd-kit', install_requires=install_requires, extras_require={ - 'amber': ['parmed'] + 'ase': ['ase'], + 'amber': ['parmed'], } ) diff --git a/tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc b/tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc new file mode 100644 index 000000000..e69de29bb diff --git a/tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/box.npy b/tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/box.npy new file mode 100644 index 0000000000000000000000000000000000000000..c4a6180f4d52722409d2f06fa993cc7db0f755f2 GIT 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+1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 +5 +3 +3 +1 diff --git a/tests/amber/corr/dp_ll/type_map.raw b/tests/amber/corr/dp_ll/type_map.raw new file mode 100644 index 000000000..a74d4a389 --- /dev/null +++ b/tests/amber/corr/dp_ll/type_map.raw @@ -0,0 +1,7 @@ +C +EP +H +HW +O +OW +P diff --git a/tests/test_amber_md.py b/tests/test_amber_md.py index 29e8f8aca..758c6d002 100644 --- a/tests/test_amber_md.py +++ b/tests/test_amber_md.py @@ -3,8 +3,6 @@ import shutil from context import dpdata from comp_sys import CompLabeledSys, IsPBC -from comp_sys import MultiSystems -from comp_sys import IsNoPBC class TestAmberMD(unittest.TestCase, CompLabeledSys, IsPBC): @@ -21,53 +19,20 @@ def tearDown(self) : if os.path.exists('tmp.deepmd.npy'): shutil.rmtree('tmp.deepmd.npy') - - -class TestAmberCorr(unittest.TestCase, MultiSystems, CompLabeledSys, IsNoPBC): +class TestAmberMDTarget(unittest.TestCase, CompLabeledSys, IsPBC): def setUp(self): - self.systems = self.get_correction("amber/corr/low_level", - "amber/corr/high_level", - "amber/corr/rc.nc", - "amber/corr/qmmm.parm7", - 6) - self.system_1 = self.systems['C6H11HW192O6OW96P1'] - self.system_2 = dpdata.LabeledSystem('amber/corr/dataset/C6H11HW192O6OW96P1', fmt = 'deepmd/npy') - self.atom_names = ['C', 'H', 'HW', 'O', 'OW', 'P'] - self.system_names = ['C6H11HW192O6OW96P1'] - self.system_sizes = {'C6H11HW192O6OW96P1': 1} + ll="amber/corr/low_level" + ncfile="amber/corr/rc.nc" + parmfile="amber/corr/qmmm.parm7" + target = ":1" + self.system_1 = dpdata.LabeledSystem( + ll, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + self.places = 5 self.e_places = 4 self.f_places = 6 self.v_places = 6 - - def get_correction(self, ll, hl, ncfile, parmfile, cutoff, target=":1"): - """This function is proposed to get a correction energy and - forces from two Amber QM/MM systems, which will test the - following functions: - * load amber traj with use_element_symbols - * load amber traj from mdout - * LabeledSystem.correction - * pick_by_amber_mask - * remove_atom_names - * set nopbc - Reference: https://doi.org/10.26434/chemrxiv.14120447 - """ - ms = dpdata.MultiSystems() - ep = r'@%EP' - interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) - - s_ll = dpdata.LabeledSystem( - ll, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) - s_hl = dpdata.LabeledSystem( - hl, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) - s_corr = s_ll.correction(s_hl) - s_corr = s_corr.pick_by_amber_mask( - parmfile, interactwith, pass_coords=True, nopbc=True) - for ss in s_corr: - ss = ss.remove_atom_names('EP') - ms.append(ss) - return ms - if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_corr.py b/tests/test_corr.py new file mode 100644 index 000000000..e1fe00e69 --- /dev/null +++ b/tests/test_corr.py @@ -0,0 +1,32 @@ +import unittest +from context import dpdata +from comp_sys import CompLabeledSys +from comp_sys import IsPBC + +class TestCorr(unittest.TestCase, CompLabeledSys, IsPBC): + """Make a test to get a correction of two systems. + + Reference + --------- + https://doi.org/10.26434/chemrxiv.14120447 + """ + def setUp(self): + ll="amber/corr/low_level" + hl="amber/corr/high_level" + ncfile="amber/corr/rc.nc" + parmfile="amber/corr/qmmm.parm7" + ep = r'@%EP' + target = ":1" + cutoff = 6. + interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) + s_ll = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + s_hl = dpdata.LabeledSystem("amber/corr/dp_hl", fmt="deepmd/npy") + self.system_1 = s_ll.correction(s_hl) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_corr" ,fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + +if __name__ == '__main__': + unittest.main() \ No newline at end of file diff --git a/tests/test_pick_atom_idx.py b/tests/test_pick_atom_idx.py new file mode 100644 index 000000000..7e13cca97 --- /dev/null +++ b/tests/test_pick_atom_idx.py @@ -0,0 +1,41 @@ +import numpy as np +import unittest +from context import dpdata +from comp_sys import CompSys, IsNoPBC +try: + import parmed + exist_module=True +except: + exist_module=False + +class TestPickAtomIdx(unittest.TestCase, CompSys, IsNoPBC): + + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log').pick_atom_idx(slice(4)) + self.system_2 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') + +@unittest.skipIf(not exist_module,"skip") +class TestPickByAmberMask(unittest.TestCase, CompSys, IsNoPBC): + + def setUp(self): + parmfile="amber/corr/qmmm.parm7" + ep = r'@%EP' + target = ":1" + cutoff = 6. + interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem("amber/corr/dp_corr", fmt="deepmd/npy").pick_by_amber_mask( + parmfile, interactwith, pass_coords=True, nopbc=True)['C6EP0H11HW192O6OW96P1'] + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy") + + +if __name__ == '__main__': + unittest.main() + diff --git a/tests/test_remove_atom_names.py b/tests/test_remove_atom_names.py new file mode 100644 index 000000000..043511fbd --- /dev/null +++ b/tests/test_remove_atom_names.py @@ -0,0 +1,16 @@ +import unittest +from context import dpdata +from comp_sys import CompLabeledSys +from comp_sys import IsNoPBC + +class TestRemove(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy").remove_atom_names('EP') + self.system_2 = dpdata.LabeledSystem("amber/corr/dataset/C6H11HW192O6OW96P1", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + +if __name__ == '__main__': + unittest.main() \ No newline at end of file

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