diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 56dee46ad2..38a1e015a6 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -816,14 +816,6 @@ TEST(PairStyle, gpu) const int nlocal = lmp->atom->nlocal; ASSERT_EQ(lmp->atom->natoms, nlocal); - // skip over tests using tabulated coulomb - if ((lmp->force->pair->ncoultablebits > 0) || (lmp->force->pair->ndisptablebits > 0)) { - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - // relax error a bit for GPU package double epsilon = 7.5 * test_config.epsilon; // relax test precision when using pppm and single precision FFTs diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml index ee9f18f27c..ecbcdea3ee 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:39 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair born/coul/msm @@ -15,22 +16,22 @@ post_commands: ! | kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: born/coul/msm 12.0 -pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 - 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 - 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 - 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 - 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 - 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 - 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 - 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 - 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n" +pair_coeff: ! | + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml index 52536b14d4..06e7a38c18 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:40 2021 epsilon: 2e-13 +skip_tests: gpu prerequisites: ! | atom full pair buck/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml index ecdbc8478c..1875a657f4 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:40 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair buck/coul/long diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml index 643786eb0d..49ddaab6d9 100644 --- a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:41 2021 epsilon: 8e-07 +skip_tests: gpu prerequisites: ! | atom full pair buck/long/coul/long diff --git a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml index 289a3e0e38..e07fd6e639 100644 --- a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:43 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/msm diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml index 54baba354c..6f1077f19b 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:44 2021 epsilon: 7.5e-14 +skip_tests: gpu prerequisites: ! | atom full pair coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml index adf0f0b71b..0755c7e3a6 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:46 2021 epsilon: 1e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmm/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml index 7d64a7c692..17a06d99f3 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmm/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml index 2af3de8273..b0dbfacfd9 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:46 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/charmmfsw/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml index 39a9299b25..9c442b3ac5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:47 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair lj/class2/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml index 937c115a9a..2bb831e66b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 epsilon: 7e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml index de1ab82c24..ccb0da249f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:49 2021 epsilon: 1e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/msm diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml index d5eb9d35a1..fe0bd28d96 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:49 2021 epsilon: 5e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/cut/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml index 27ceae8a05..e5f31de755 100644 --- a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:50 2021 epsilon: 2e-13 +skip_tests: gpu prerequisites: ! | atom full pair lj/expand/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml index f9e55e3fea..4f95ee2e34 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/sdk/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml index 914cd9077e..09bb65a0cf 100644 --- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:52 2021 epsilon: 5e-14 +skip_tests: gpu prerequisites: ! | atom full pair lj/sdk/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml index d9c02422cb..c02f9a31dd 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:53 2021 epsilon: 2.5e-09 +skip_tests: gpu prerequisites: ! | atom full pair lj/long/coul/long diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml index adaa3904a2..1c796c067a 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml @@ -2,6 +2,7 @@ lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:56 2021 epsilon: 5e-12 +skip_tests: gpu prerequisites: ! | atom full pair nm/cut/coul/long