diff --git a/tests/integrate/101_PW_15_paw/result.ref b/tests/integrate/101_PW_15_paw/result.ref index 019bb020403..a9d927914e7 100644 --- a/tests/integrate/101_PW_15_paw/result.ref +++ b/tests/integrate/101_PW_15_paw/result.ref @@ -1,7 +1,7 @@ -etotref -200.9137994781310681 -etotperatomref -100.4568997391 -totalforceref 0.126270 +etotref -200.9130495851640035 +etotperatomref -100.4565247926 +totalforceref 3.246042 pointgroupref C_1h spacegroupref C_2h nksibzref 1 -totaltimeref 1.08 +totaltimeref 1.03 diff --git a/tests/integrate/101_PW_Coulomb/result.ref b/tests/integrate/101_PW_Coulomb/result.ref index cbe6d782e9e..bcb53f89519 100644 --- a/tests/integrate/101_PW_Coulomb/result.ref +++ b/tests/integrate/101_PW_Coulomb/result.ref @@ -1,5 +1,5 @@ -etotref 5.0394354662929599 -etotperatomref 2.5197177331 -totalforceref 1618.322504 -totalstressref 64344.027463 -totaltimeref 0.44 +etotref 5.0394354550884231 +etotperatomref 2.5197177275 +totalforceref 1618.325000 +totalstressref 64343.912363 +totaltimeref 0.33 diff --git a/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref b/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref index e9edf21cffb..4de13044278 100644 --- a/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref +++ b/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref @@ -1,8 +1,8 @@ -etotref -1675.0621003362039119 -etotperatomref -837.5310501681 -totalforceref 9.446120 -totalstressref 1646.116655 +etotref -1675.0621002454006430 +etotperatomref -837.5310501227 +totalforceref 9.449716 +totalstressref 1646.203028 pointgroupref C_2v spacegroupref C_2v nksibzref 5 -totaltimeref 1.36 +totaltimeref 2.15 diff --git a/tests/integrate/102_PW_BPCG/result.ref b/tests/integrate/102_PW_BPCG/result.ref index db3463bc994..01b8b4874c4 100644 --- a/tests/integrate/102_PW_BPCG/result.ref +++ b/tests/integrate/102_PW_BPCG/result.ref @@ -1,8 +1,8 @@ -etotref -4869.74705201 -etotperatomref -2434.87352600 -totalforceref 5.19483200 -totalstressref 37241.45338000 +etotref 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a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -418.5390721671252550 -etotperatomref -139.5130240557 -totalforceref 775.141668 -totalstressref 2013.747333 +etotref -418.5390721609596199 +etotperatomref -139.5130240537 +totalforceref 775.140247 +totalstressref 2013.769872 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +2.96770 +totaltimeref 7.42 diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref index f6051fa15f4..f8bab360915 100644 --- a/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref +++ b/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -376.5302709544197910 -etotperatomref -125.5100903181 -totalforceref 987.469575 -totalstressref 2048.625481 +etotref -376.5302709539304260 +etotperatomref -125.5100903180 +totalforceref 987.469003 +totalstressref 2048.626492 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.11103 +totaltimeref 0.70 diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref index 88b6370aa2d..ab345255c57 100644 --- a/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref +++ b/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref @@ -1,8 +1,8 @@ -etotref -376.5302709544192794 -etotperatomref -125.5100903181 -totalforceref 987.469575 -totalstressref 2048.625481 +etotref -376.5302709539302555 +etotperatomref -125.5100903180 +totalforceref 987.469001 +totalstressref 2048.626492 pointgroupref C_2v spacegroupref C_2v nksibzref 1 -totaltimeref +0.15593 +totaltimeref 0.88 diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref index 384804bb8db..b99b654c6ba 100644 --- a/tests/integrate/104_PW_NC_magnetic/result.ref +++ b/tests/integrate/104_PW_NC_magnetic/result.ref @@ -1,6 +1,6 @@ -etotref -5866.197307043378 -etotperatomref 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-totalforceref 0.073112 -totalstressref 1.843207 -totaltimeref 9.15 +etotref -253.8609233848787312 +etotperatomref -63.4652308462 +totalforceref 0.073970 +totalstressref 1.913479 +totaltimeref 10.80 diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref index a8b66023155..9173828cdba 100644 --- a/tests/integrate/109_PW_CR/result.ref +++ b/tests/integrate/109_PW_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727412902988 -etotperatomref -105.9110363706 -totalforceref 0.000018 -totalstressref 348.867117 -totaltimeref +0.31629 +etotref -211.8247283706024575 +etotperatomref -105.9123641853 +totalforceref 0.000000 +totalstressref 342.186987 +totaltimeref 0.90 diff --git a/tests/integrate/109_PW_CR_fix_a/result.ref b/tests/integrate/109_PW_CR_fix_a/result.ref index ed4ee91185a..5e5b29fb6cf 100644 --- a/tests/integrate/109_PW_CR_fix_a/result.ref +++ b/tests/integrate/109_PW_CR_fix_a/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812299872046 -etotperatomref 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97d733533d4..9efdbdae5b3 100644 --- a/tests/integrate/111_PW_S2_elec_add/result.ref +++ b/tests/integrate/111_PW_S2_elec_add/result.ref @@ -1,8 +1,8 @@ -etotref -203.7827391171814497 -etotperatomref -101.8913695586 -totalforceref 6.987796 -totalstressref 2610.040037 +etotref -203.7827822144272716 +etotperatomref -101.8913911072 +totalforceref 7.942524 +totalstressref 2589.520828 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +4.11456 +totaltimeref 1.33 diff --git a/tests/integrate/111_PW_S2_elec_minus/result.ref b/tests/integrate/111_PW_S2_elec_minus/result.ref index aace62523c3..ebe46e45bd6 100644 --- a/tests/integrate/111_PW_S2_elec_minus/result.ref +++ b/tests/integrate/111_PW_S2_elec_minus/result.ref @@ -1,8 +1,8 @@ -etotref -1828.3296270480745989 -etotperatomref -1828.3296270481 +etotref -1828.3296270469620595 +etotperatomref -1828.3296270470 totalforceref 0.000000 -totalstressref 19914.866883 +totalstressref 19914.865005 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref +0.25468 +totaltimeref 1.03 diff --git a/tests/integrate/111_PW_elec_add/result.ref b/tests/integrate/111_PW_elec_add/result.ref index b00978f25a4..45b280066dd 100644 --- a/tests/integrate/111_PW_elec_add/result.ref +++ b/tests/integrate/111_PW_elec_add/result.ref @@ -1,8 +1,8 @@ -etotref -204.0633597017732370 -etotperatomref -102.0316798509 -totalforceref 6.753298 -totalstressref 2329.029545 +etotref -204.0633597008107643 +etotperatomref -102.0316798504 +totalforceref 6.753428 +totalstressref 2329.023825 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +0.23615 +totaltimeref 0.81 diff --git a/tests/integrate/111_PW_elec_minus/result.ref b/tests/integrate/111_PW_elec_minus/result.ref index 8bb91a8efd0..695d8ce103f 100644 --- a/tests/integrate/111_PW_elec_minus/result.ref +++ b/tests/integrate/111_PW_elec_minus/result.ref @@ -1,8 +1,8 @@ -etotref -1828.3296385252867822 -etotperatomref -1828.3296385253 +etotref -1828.3296385205828756 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-1,5 +1,5 @@ -etotref -211.8470631132377 -etotperatomref -105.9235315566 -totalforceref 1.994252 -totalstressref 446.654926 -totaltimeref 3.41 +etotref -211.8631210789009 +etotperatomref -105.9315605395 +totalforceref 1.536972 +totalstressref 372.372173 +totaltimeref 2.11 diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref index e433978802c..9039cbc3830 100644 --- a/tests/integrate/120_PW_KP_MD_NVT/result.ref +++ b/tests/integrate/120_PW_KP_MD_NVT/result.ref @@ -1,5 +1,6 @@ -etotref -211.7891383209277 -etotperatomref -105.8945691605 -totalforceref 1.818148 -totalstressref 419.850434 -totaltimeref 2.44 +etotref -211.794151430276 +etotperatomref -105.8970757151 +totalforceref 1.139892 +totalstressref 437.552670 +totaltimeref 52.41 +1.94 diff --git a/tests/integrate/133_PW_DJ_PK/result.ref b/tests/integrate/133_PW_DJ_PK/result.ref index 69fda1e423c..3530f12b337 100644 --- a/tests/integrate/133_PW_DJ_PK/result.ref +++ 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-etotref -211.7989760460549 -etotperatomref -105.8994880230 -totalforceref 0.674278 -totalstressref 387.284907 -totaltimeref 2.05 +etotref -211.801966230986 +etotperatomref -105.9009831155 +totalforceref 0.492524 +totalstressref 390.967300 +totaltimeref 1.70 diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref index e561ba9a48a..51427103ef1 100644 --- a/tests/integrate/170_PW_MD_2O/result.ref +++ b/tests/integrate/170_PW_MD_2O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989761048663 -etotperatomref -105.8994880524 -totalforceref 0.673900 -totalstressref 387.307779 -totaltimeref 1.94 +etotref -211.8019662597275 +etotperatomref -105.9009831299 +totalforceref 0.493126 +totalstressref 391.031724 +totaltimeref 1.86 diff --git a/tests/integrate/180_PW_SDFT_10S_M/result.ref b/tests/integrate/180_PW_SDFT_10S_M/result.ref index bed71ed1e8d..83a01975fcd 100644 --- a/tests/integrate/180_PW_SDFT_10S_M/result.ref +++ b/tests/integrate/180_PW_SDFT_10S_M/result.ref @@ -1,5 +1,5 @@ -etotref -3951.2803442661511326 -etotperatomref -1975.6401721331 +etotref -3951.2630794784226964 +etotperatomref -1975.6315397392 totalforceref 0.000000 -totalstressref 21459.330950 -totaltimeref +0.71314 +totalstressref 21456.684615 +totaltimeref 2.62 diff --git a/tests/integrate/180_PW_SDFT_10S_P/result.ref b/tests/integrate/180_PW_SDFT_10S_P/result.ref index 9081f6159c0..52579bcddc6 100644 --- a/tests/integrate/180_PW_SDFT_10S_P/result.ref +++ b/tests/integrate/180_PW_SDFT_10S_P/result.ref @@ -1,5 +1,5 @@ -etotref -325.9369010598429668 -etotperatomref -162.9684505299 -totalforceref 5.962426 -totalstressref 2116.954952 -totaltimeref +0.65519 +etotref -325.9337094412513238 +etotperatomref -162.9668547206 +totalforceref 6.164050 +totalstressref 2117.194613 +totaltimeref 1.75 diff --git a/tests/integrate/181_PW_SDFT_5D10S/result.ref b/tests/integrate/181_PW_SDFT_5D10S/result.ref index 8c977b27d64..3dcba7d167d 100644 --- a/tests/integrate/181_PW_SDFT_5D10S/result.ref +++ b/tests/integrate/181_PW_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -321.3205436122449896 -etotperatomref -160.6602718061 -totalforceref 4.120030 -totalstressref 2048.414648 -totaltimeref +0.88273 +etotref -321.3202809505698951 +etotperatomref -160.6601404753 +totalforceref 4.101858 +totalstressref 2047.185017 +totaltimeref 2.29 diff --git a/tests/integrate/182_PW_SDFT_ALL/result.ref b/tests/integrate/182_PW_SDFT_ALL/result.ref index 3f48105d070..83317576633 100644 --- a/tests/integrate/182_PW_SDFT_ALL/result.ref +++ b/tests/integrate/182_PW_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -227.9078092026173294 -etotperatomref -113.9539046013 +etotref -227.9078754578102348 +etotperatomref -113.9539377289 totalforceref 0.000000 -totalstressref 42595.382598 -totaltimeref +1.68500 +totalstressref 42594.472230 +totaltimeref 1.87 diff --git a/tests/integrate/183_PW_MD_SDFT_10S/result.ref b/tests/integrate/183_PW_MD_SDFT_10S/result.ref index 61b79b42218..0b0b6f3e152 100644 --- a/tests/integrate/183_PW_MD_SDFT_10S/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_10S/result.ref @@ -1,5 +1,5 @@ -etotref -325.9619869608534 -etotperatomref -162.9809934804 -totalforceref 6.083788 -totalstressref 2117.757395 -totaltimeref 1.53 +etotref -325.9629400573339 +etotperatomref -162.9814700287 +totalforceref 5.798334 +totalstressref 2117.678011 +totaltimeref 3.98 diff --git a/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref b/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref index 3527e554ca7..e89cd88faa4 100644 --- a/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -321.2982802617262 -etotperatomref -160.6491401309 -totalforceref 4.333052 -totalstressref 2051.187055 -totaltimeref 1.59 +etotref -321.2903029377734 +etotperatomref -160.6451514689 +totalforceref 4.385228 +totalstressref 2051.698730 +totaltimeref 2.94 diff --git a/tests/integrate/183_PW_MD_SDFT_ALL/result.ref b/tests/integrate/183_PW_MD_SDFT_ALL/result.ref index 8b1fba0ea33..f88d46c4553 100644 --- a/tests/integrate/183_PW_MD_SDFT_ALL/result.ref +++ b/tests/integrate/183_PW_MD_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -227.9050372276687 -etotperatomref -113.9525186138 -totalforceref 0.530658 -totalstressref 42597.554486 -totaltimeref 1.13 +etotref -227.907692943365 +etotperatomref -113.9538464717 +totalforceref 0.530652 +totalstressref 42595.942455 +totaltimeref 2.66 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref b/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref index be6d6d6d0e6..53953118b0d 100644 --- a/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref +++ b/tests/integrate/184_PW_BNDPAR_SDFT_10S/result.ref @@ -1,5 +1,5 @@ -etotref -326.6981025935508001 -etotperatomref -163.3490512968 -totalforceref 2.549332 -totalstressref 2123.802040 -totaltimeref +0.36762 +etotref -326.7026528001297265 +etotperatomref -163.3513264001 +totalforceref 2.547362 +totalstressref 2122.681137 +totaltimeref 1.88 diff --git a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref b/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref index 334f98129d5..837c3b8361f 100644 --- a/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref +++ b/tests/integrate/184_PW_BNDPAR_SDFT_5D10S/result.ref @@ -1,5 +1,5 @@ -etotref -323.3085579669327672 -etotperatomref -161.6542789835 -totalforceref 5.008270 -totalstressref 1832.776628 -totaltimeref +0.76110 +etotref -323.3079867689608022 +etotperatomref -161.6539933845 +totalforceref 5.025088 +totalstressref 1830.665700 +totaltimeref 1.96 diff --git a/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref b/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref index 4cd484efd96..18a28d35e52 100644 --- a/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref +++ b/tests/integrate/184_PW_KPAR_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -64.4563709449130187 -etotperatomref -64.4563709449 +etotref -64.4563703413960525 +etotperatomref -64.4563703414 totalforceref 0.000000 -totalstressref 218434.705525 -totaltimeref +1.30482 +totalstressref 218435.023112 +totaltimeref 1.91 diff --git a/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref b/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref index 2956d2316f1..8817ab9792c 100644 --- a/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref +++ b/tests/integrate/185_PW_SDFT_10D10S_METHD2/result.ref @@ -1,5 +1,5 @@ -etotref -323.9139593248294204 -etotperatomref -161.9569796624 -totalforceref 1.020878 -totalstressref 1751.314860 -totaltimeref +1.57183 +etotref -323.9131688423925652 +etotperatomref -161.9565844212 +totalforceref 1.005036 +totalstressref 1751.558330 +totaltimeref 2.57 diff --git a/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref b/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref index dd4588b102d..19889892576 100644 --- a/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref +++ b/tests/integrate/185_PW_SDFT_10S_METHD2/result.ref @@ -1,5 +1,5 @@ -etotref -323.8395527709268436 -etotperatomref -161.9197763855 -totalforceref 8.695216 -totalstressref 2001.303703 -totaltimeref +0.78645 +etotref -323.8410108968527652 +etotperatomref -161.9205054484 +totalforceref 8.624022 +totalstressref 2000.415680 +totaltimeref 2.44 diff --git a/tests/integrate/208_NO_KP_CF_RE/result.ref b/tests/integrate/208_NO_KP_CF_RE/result.ref index 9a96351eebd..b790cfc6d34 100644 --- a/tests/integrate/208_NO_KP_CF_RE/result.ref +++ b/tests/integrate/208_NO_KP_CF_RE/result.ref @@ -1,5 +1,5 @@ -etotref -211.2302166251121776 -etotperatomref -105.6151083126 -totalforceref 11.900954 -totalstressref 722.799840 -totaltimeref +1.37573 +etotref -211.4673453703831001 +etotperatomref -105.7336726852 +totalforceref 8.804030 +totalstressref 869.408075 +totaltimeref 3.83 diff --git a/tests/integrate/208_NO_KP_CS_CR/result.ref b/tests/integrate/208_NO_KP_CS_CR/result.ref index 94383e6dc1b..b7c71c1324f 100644 --- a/tests/integrate/208_NO_KP_CS_CR/result.ref +++ b/tests/integrate/208_NO_KP_CS_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.4613670133039136 -etotperatomref -105.7306835067 +etotref -211.4614121468196402 +etotperatomref -105.7307060734 totalforceref 0.000000 -totalstressref 326.763537 -totaltimeref +1.17792 +totalstressref 326.595120 +totaltimeref 2.92 diff --git a/tests/integrate/211_NO_elec_add/result.ref b/tests/integrate/211_NO_elec_add/result.ref index 01c5258000c..107693f2445 100644 --- a/tests/integrate/211_NO_elec_add/result.ref +++ b/tests/integrate/211_NO_elec_add/result.ref @@ -1,8 +1,8 @@ -etotref -203.0473102834232861 -etotperatomref -101.5236551417 -totalforceref 6.688270 -totalstressref 2341.043693 +etotref -203.0501079611640876 +etotperatomref -101.5250539806 +totalforceref 6.702250 +totalstressref 2345.739908 pointgroupref C_1h spacegroupref C_2h nksibzref 6 -totaltimeref +4.68130 +totaltimeref 8.61 diff --git a/tests/integrate/220_NO_KP_MD_NVT/result.ref b/tests/integrate/220_NO_KP_MD_NVT/result.ref index b80bedb9e49..09b15a602f5 100644 --- a/tests/integrate/220_NO_KP_MD_NVT/result.ref +++ b/tests/integrate/220_NO_KP_MD_NVT/result.ref @@ -1,5 +1,5 @@ -etotref -211.4414930642251 -etotperatomref -105.7207465321 -totalforceref 1.478784 -totalstressref 387.850804 -totaltimeref +1.8264 +etotref -211.4406874629648 +etotperatomref -105.7203437315 +totalforceref 1.566384 +totalstressref 391.542859 +totaltimeref 4.34 diff --git a/tests/integrate/250_NO_KP_CR_VDW2/result.ref b/tests/integrate/250_NO_KP_CR_VDW2/result.ref index 6cad29365d7..e23c492658f 100644 --- a/tests/integrate/250_NO_KP_CR_VDW2/result.ref +++ b/tests/integrate/250_NO_KP_CR_VDW2/result.ref @@ -1,5 +1,5 @@ -etotref -4135.3846025337979881 -etotperatomref -2067.6923012669 -totalforceref 1.954848 -totalstressref 36.997320 -totaltimeref 1.02065 +etotref -4135.3846034009839059 +etotperatomref -2067.6923017005 +totalforceref 1.954702 +totalstressref 36.997037 +totaltimeref 2.87 diff --git a/tests/integrate/250_NO_KP_CR_VDW3/result.ref b/tests/integrate/250_NO_KP_CR_VDW3/result.ref index f2b8b4a77ae..9d9876a989a 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3/result.ref +++ b/tests/integrate/250_NO_KP_CR_VDW3/result.ref @@ -1,5 +1,5 @@ -etotref -4135.2967279142785628 -etotperatomref -2067.6483639571 -totalforceref 1.851362 -totalstressref 38.310582 -totaltimeref 1.01513 +etotref -4135.2967287814662996 +etotperatomref -2067.6483643907 +totalforceref 1.851216 +totalstressref 38.310300 +totaltimeref 3.61 diff --git a/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref b/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref index 6b746f14fcb..b69cda8c3b5 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref +++ b/tests/integrate/250_NO_KP_CR_VDW3ABC/result.ref @@ -1,5 +1,5 @@ -etotref -447.1929821195311661 -etotperatomref -149.0643273732 -totalforceref 11.856050 -totalstressref 40.101261 -totaltimeref +0.44256 +etotref -447.1929758073913490 +etotperatomref -149.0643252691 +totalforceref 11.861376 +totalstressref 40.100460 +totaltimeref 1.10 diff --git a/tests/integrate/250_NO_KP_CR_VDW3BJ/result.ref b/tests/integrate/250_NO_KP_CR_VDW3BJ/result.ref index 37d33cf80de..e95c36fd198 100644 --- a/tests/integrate/250_NO_KP_CR_VDW3BJ/result.ref +++ b/tests/integrate/250_NO_KP_CR_VDW3BJ/result.ref @@ -1,5 +1,5 @@ -etotref -4135.4797212936964570 -etotperatomref -2067.7398606468 -totalforceref 1.825030 -totalstressref 37.813244 -totaltimeref 1.03159 +etotref -4135.4797221608796463 +etotperatomref -2067.7398610804 +totalforceref 1.824884 +totalstressref 37.812962 +totaltimeref 2.72 diff --git a/tests/integrate/281_NO_KP_HSE/result.ref b/tests/integrate/281_NO_KP_HSE/result.ref index 6866b2bdd26..1c3e5e8e7b0 100644 --- a/tests/integrate/281_NO_KP_HSE/result.ref +++ b/tests/integrate/281_NO_KP_HSE/result.ref @@ -1,5 +1,5 @@ -etotref -205.1263805383024135 -etotperatomref -102.5631902692 -totalforceref 5.989680 -totalstressref 4160.366135 -totaltimeref +15.89641 +etotref -205.1263805555018962 +etotperatomref -102.5631902778 +totalforceref 5.989656 +totalstressref 4160.379251 +totaltimeref 23.98 diff --git a/tests/integrate/286_NO_KP_CR_HSE/result.ref b/tests/integrate/286_NO_KP_CR_HSE/result.ref index 37044da70f4..fdefe53c9c6 100644 --- a/tests/integrate/286_NO_KP_CR_HSE/result.ref +++ b/tests/integrate/286_NO_KP_CR_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -192.6571494361762404 -etotperatomref -96.3285747181 -totaltimeref 20.45514 +etotref -192.6570140381335250 +etotperatomref -96.3285070191 +totaltimeref 29.27 diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref b/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref index 9950f7aabcb..d8bebe262cd 100644 --- a/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -465.9215672351285 -etotperatomref -155.3071890784 -totaltimeref 8.6414 +etotref -465.9216828060570 +etotperatomref -155.3072276020 +totaltimeref 20.74 diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref b/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref index f33462780cc..c970d352a93 100644 --- a/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -465.9266322820021 -etotperatomref -155.3088774273 -totaltimeref 9.7251 +etotref -465.9269488124374 +etotperatomref -155.3089829375 +totaltimeref 22.61 diff --git a/tests/integrate/601_NO_TDDFT_CO/result.ref b/tests/integrate/601_NO_TDDFT_CO/result.ref index 5454d976f39..eaf3ad1318d 100644 --- a/tests/integrate/601_NO_TDDFT_CO/result.ref +++ b/tests/integrate/601_NO_TDDFT_CO/result.ref @@ -1,5 +1,5 @@ -etotref -602.8944089838617 -etotperatomref -301.4472044919 -totalforceref 14.656144 -totalstressref 27.063003 -totaltimeref +4.7188 +etotref -602.8943864907039 +etotperatomref -301.4471932454 +totalforceref 14.656168 +totalstressref 27.061883 +totaltimeref 8.06 diff --git a/tests/integrate/802_PW_LT_fcc/result.ref b/tests/integrate/802_PW_LT_fcc/result.ref index c62354a1462..242e0e307aa 100644 --- a/tests/integrate/802_PW_LT_fcc/result.ref +++ b/tests/integrate/802_PW_LT_fcc/result.ref @@ -1,5 +1,5 @@ -etotref -31.6719740726271404 +etotref -31.6719740726308210 etotperatomref -15.8359870363 -totalforceref 10.852550 -totalstressref 298.152012 -totaltimeref +totalforceref 10.852526 +totalstressref 298.148933 +totaltimeref 0.24 diff --git a/tests/integrate/803_PW_LT_bcc/result.ref b/tests/integrate/803_PW_LT_bcc/result.ref index 41ac5209dfb..ec7a61053de 100644 --- a/tests/integrate/803_PW_LT_bcc/result.ref +++ b/tests/integrate/803_PW_LT_bcc/result.ref @@ -1,5 +1,5 @@ -etotref -30.6144125396524522 -etotperatomref -15.3072062698 -totalforceref 7.577368 -totalstressref 84.028843 -totaltimeref +etotref -30.6144125397839879 +etotperatomref -15.3072062699 +totalforceref 7.577260 +totalstressref 84.023770 +totaltimeref 0.28 diff --git a/tests/integrate/806_PW_LT_st/result.ref b/tests/integrate/806_PW_LT_st/result.ref index 72c3d2b360b..1e782f33a0d 100644 --- a/tests/integrate/806_PW_LT_st/result.ref +++ b/tests/integrate/806_PW_LT_st/result.ref @@ -1,5 +1,5 @@ -etotref -30.3802655024150248 -etotperatomref -15.1901327512 -totalforceref 6.561610 -totalstressref 16.939346 -totaltimeref +etotref -30.3802655003665087 +etotperatomref -15.1901327502 +totalforceref 6.562132 +totalstressref 16.940520 +totaltimeref 0.65 diff --git a/tests/integrate/807_PW_LT_bct/result.ref b/tests/integrate/807_PW_LT_bct/result.ref index 4869d121b80..0b26077061c 100644 --- a/tests/integrate/807_PW_LT_bct/result.ref +++ b/tests/integrate/807_PW_LT_bct/result.ref @@ -1,5 +1,5 @@ -etotref -30.3907901446298681 -etotperatomref -15.1953950723 -totalforceref 6.596246 -totalstressref 33.627531 -totaltimeref +etotref -30.3907901447582063 +etotperatomref -15.1953950724 +totalforceref 6.596212 +totalstressref 33.626146 +totaltimeref 1.33 diff --git a/tests/integrate/810_PW_LT_fco/result.ref b/tests/integrate/810_PW_LT_fco/result.ref index 63e1fc6d428..1085abeb95b 100644 --- a/tests/integrate/810_PW_LT_fco/result.ref +++ b/tests/integrate/810_PW_LT_fco/result.ref @@ -1,5 +1,5 @@ -etotref -30.4494090165072109 +etotref -30.4494090165948066 etotperatomref -15.2247045083 -totalforceref 6.839970 -totalstressref 51.247689 -totaltimeref +totalforceref 6.839894 +totalstressref 51.246633 +totaltimeref 0.36 diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index cacb4523cbd..fb29c11a30d 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -112,10 +112,13 @@ check_out(){ if [ $(echo "sqrt($deviation*$deviation) < $threshold"|bc) = 0 ]; then if [ $key == "totalforceref" ]; then if [ $(echo "sqrt($deviation*$deviation) < $force_threshold"|bc) = 0 ]; then - echo -e "[WARNING ] "\ - "$key cal=$cal ref=$ref deviation=$deviation" - let failed++ - failed_case_list+=$dir'\n' + let fatal++ + fatal_case_list+=$dir + echo -e "\e[0;31m[ERROR ] \e[0m"\ + "An unacceptable deviation occurs." + calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g` + running_path=`echo "OUT.autotest/running_$calculation"".log"` + cat $running_path else #echo "$key cal=$cal ref=$ref deviation=$deviation" #echo "[ PASS ] $key" @@ -124,10 +127,13 @@ check_out(){ elif [ $key == "totalstressref" ]; then if [ $(echo "sqrt($deviation*$deviation) < $stress_threshold"|bc) = 0 ]; then - echo -e "[WARNING ] "\ - "$key cal=$cal ref=$ref deviation=$deviation" - let failed++ - failed_case_list+=$dir'\n' + let fatal++ + fatal_case_list+=$dir + echo -e "\e[0;31m[ERROR ] \e[0m"\ + "An unacceptable deviation occurs." + calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g` + running_path=`echo "OUT.autotest/running_$calculation"".log"` + cat $running_path else #echo "$key cal=$cal ref=$ref deviation=$deviation" #echo "[ PASS ] $key" @@ -135,10 +141,13 @@ check_out(){ fi else - echo -e "[WARNING ] "\ - "$key cal=$cal ref=$ref deviation=$deviation" - let failed++ - failed_case_list+=$dir'\n' + let fatal++ + fatal_case_list+=$dir + echo -e "\e[0;31m[ERROR ] \e[0m"\ + "An unacceptable deviation occurs." + calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g` + running_path=`echo "OUT.autotest/running_$calculation"".log"` + cat $running_path fi if [ $(echo "sqrt($deviation*$deviation) < $fatal_threshold"|bc) = 0 ]; then let fatal++ @@ -168,8 +177,6 @@ test -e CASES || (echo "Plese specify tests." && exit 1) which $abacus > /dev/null || (echo "No ABACUS executable was found." && exit 1) testdir=`cat CASES | grep -E $case` -failed=0 -failed_case_list=() ok=0 fatal=0 fatal_case_list=() @@ -199,6 +206,8 @@ for dir in $testdir; do time { if [ "$case" = "282_NO_RPA" -o "$dir" = "102_PW_BPCG" ]; then mpirun -np 1 $abacus > log.txt + elif [ "$case" = "104_PW_NC_magnetic" ]; then + OMP_NUM_THREADS=1 mpirun -np $np $abacus > log.txt else mpirun -np $np $abacus > log.txt fi @@ -243,19 +252,14 @@ fi if [ -z $g ] then -if [ $failed -eq 0 ] -then - echo -e "\e[0;32m[ PASSED ] \e[0m $ok test cases passed." -else - echo -e "[WARNING]\e[0m $failed test cases out of $[ $failed + $ok ] failed." - echo -e $failed_case_list - if [ $fatal -gt 0 ] + if [ $fatal -eq 0 ] then + echo -e "\e[0;32m[ PASSED ] \e[0m $ok test cases passed." + else echo -e "\e[0;31m[ERROR ]\e[0m $fatal test cases out of $[ $failed + $ok ] produced fatal error." echo -e $fatal_case_list exit 1 fi -fi else echo "Generate test cases complete." fi