From 1a51006d4483c0f62f957eee976e27e3f6e7ed4b Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 2 Jun 2023 20:13:17 -0400 Subject: [PATCH 1/2] docs: clarify batch_size when MPI is used Signed-off-by: Jinzhe Zeng --- deepmd/utils/argcheck.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index 5748ad9bf7..e3f9398610 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -1287,7 +1287,8 @@ def training_data_args(): # ! added by Ziyao: new specification style for data - int: all {link_sys} use the same batch size.\n\n\ - string "auto": automatically determines the batch size so that the batch_size times the number of atoms in the system is no less than 32.\n\n\ - string "auto:N": automatically determines the batch size so that the batch_size times the number of atoms in the system is no less than N.\n\n\ -- string "mixed:N": the batch data will be sampled from all systems and merged into a mixed system with the batch size N. Only support the se_atten descriptor.' +- string "mixed:N": the batch data will be sampled from all systems and merged into a mixed system with the batch size N. Only support the se_atten descriptor.\n\n +If MPI is used, the value should be considered as the batch size per task.' doc_auto_prob_style = 'Determine the probability of systems automatically. The method is assigned by this key and can be\n\n\ - "prob_uniform" : the probability all the systems are equal, namely 1.0/self.get_nsystems()\n\n\ - "prob_sys_size" : the probability of a system is proportional to the number of batches in the system\n\n\ From cba0c667f1b6a59a943f154b70ddd083517b0f23 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 2 Jun 2023 20:16:29 -0400 Subject: [PATCH 2/2] Update argcheck.py Signed-off-by: Jinzhe Zeng --- deepmd/utils/argcheck.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index e3f9398610..680d7a9007 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -1287,7 +1287,7 @@ def training_data_args(): # ! added by Ziyao: new specification style for data - int: all {link_sys} use the same batch size.\n\n\ - string "auto": automatically determines the batch size so that the batch_size times the number of atoms in the system is no less than 32.\n\n\ - string "auto:N": automatically determines the batch size so that the batch_size times the number of atoms in the system is no less than N.\n\n\ -- string "mixed:N": the batch data will be sampled from all systems and merged into a mixed system with the batch size N. Only support the se_atten descriptor.\n\n +- string "mixed:N": the batch data will be sampled from all systems and merged into a mixed system with the batch size N. Only support the se_atten descriptor.\n\n\ If MPI is used, the value should be considered as the batch size per task.' doc_auto_prob_style = 'Determine the probability of systems automatically. The method is assigned by this key and can be\n\n\ - "prob_uniform" : the probability all the systems are equal, namely 1.0/self.get_nsystems()\n\n\