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GPU package does not support tabulated long-range coulomb

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This commit is contained in:
Axel Kohlmeyer
2021-03-01 22:04:55 -05:00
parent fb57d86364
commit e02ad44b8b
19 changed files with 34 additions and 24 deletions
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8
unittest/force-styles/test_pair_style.cpp
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@ -816,14 +816,6 @@ TEST(PairStyle, gpu)
const int nlocal = lmp->atom->nlocal; const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, 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 // relax error a bit for GPU package
double epsilon = 7.5 * test_config.epsilon; double epsilon = 7.5 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs // relax test precision when using pppm and single precision FFTs

33
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:39 2021 date_generated: Fri Feb 26 23:08:39 2021
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair born/coul/msm pair born/coul/msm
@ -15,22 +16,22 @@ post_commands: ! |
kspace_modify pressure/scalar no # required for USER-OMP with msm kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol input_file: in.fourmol
pair_style: born/coul/msm 12.0 pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 pair_coeff: ! |
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
592.979935420722 \n" 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! | extract: ! |
cut_coul 0 cut_coul 0
natoms: 29 natoms: 29

1
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021 date_generated: Fri Feb 26 23:08:40 2021
epsilon: 2e-13 epsilon: 2e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair buck/coul/msm pair buck/coul/msm

1
unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021 date_generated: Fri Feb 26 23:08:40 2021
epsilon: 5e-12 epsilon: 5e-12
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair buck/coul/long pair buck/coul/long

1
unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:41 2021 date_generated: Fri Feb 26 23:08:41 2021
epsilon: 8e-07 epsilon: 8e-07
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair buck/long/coul/long pair buck/long/coul/long

1
unittest/force-styles/tests/mol-pair-coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:43 2021 date_generated: Fri Feb 26 23:08:43 2021
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair coul/msm pair coul/msm

1
unittest/force-styles/tests/mol-pair-coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:44 2021 date_generated: Fri Feb 26 23:08:44 2021
epsilon: 7.5e-14 epsilon: 7.5e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair coul/long pair coul/long

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:46 2021 date_generated: Fri Feb 26 23:08:46 2021
epsilon: 1e-13 epsilon: 1e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/charmm/coul/msm pair lj/charmm/coul/msm

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:46 2021 date_generated: Fri Feb 26 23:08:46 2021
epsilon: 5e-13 epsilon: 5e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/charmm/coul/long pair lj/charmm/coul/long

1
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:46 2021 date_generated: Fri Feb 26 23:08:46 2021
epsilon: 5e-13 epsilon: 5e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/charmmfsw/coul/long pair lj/charmmfsw/coul/long

1
unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:47 2021 date_generated: Fri Feb 26 23:08:47 2021
epsilon: 5e-12 epsilon: 5e-12
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/class2/coul/long pair lj/class2/coul/long

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:48 2021 date_generated: Fri Feb 26 23:08:48 2021
epsilon: 7e-14 epsilon: 7e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/cut/coul/msm pair lj/cut/coul/msm

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:49 2021 date_generated: Fri Feb 26 23:08:49 2021
epsilon: 1e-13 epsilon: 1e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/cut/coul/msm pair lj/cut/coul/msm

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:49 2021 date_generated: Fri Feb 26 23:08:49 2021
epsilon: 5e-13 epsilon: 5e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/cut/coul/long pair lj/cut/coul/long

1
unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:50 2021 date_generated: Fri Feb 26 23:08:50 2021
epsilon: 2e-13 epsilon: 2e-13
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/expand/coul/long pair lj/expand/coul/long

1
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:52 2021 date_generated: Fri Feb 26 23:08:52 2021
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/sdk/coul/long pair lj/sdk/coul/long

1
unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:52 2021 date_generated: Fri Feb 26 23:08:52 2021
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/sdk/coul/long pair lj/sdk/coul/long

1
unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:53 2021 date_generated: Fri Feb 26 23:08:53 2021
epsilon: 2.5e-09 epsilon: 2.5e-09
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/long/coul/long pair lj/long/coul/long

1
unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
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@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021 lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:56 2021 date_generated: Fri Feb 26 23:08:56 2021
epsilon: 5e-12 epsilon: 5e-12
skip_tests: gpu
prerequisites: ! | prerequisites: ! |
atom full atom full
pair nm/cut/coul/long pair nm/cut/coul/long