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re-enable OpenMP testing for ReaxFF

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This commit is contained in:
Axel Kohlmeyer
2021-07-12 21:03:10 -04:00
parent e29577634d
commit d412a4c933
6 changed files with 93 additions and 97 deletions
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3
unittest/force-styles/test_pair_style.cpp
View File

@ -524,8 +524,7 @@ TEST(PairStyle, plain)
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
// pair style rann does not support pair_modify nofdotr
// temporarily disable testing pair style reax/c until we merge the other fixes
if ((test_config.pair_style != "rann") && !(test_config.pair_style.find("reax") != std::string::npos)) {
if (test_config.pair_style != "rann") {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();

171
unittest/force-styles/tests/atomic-pair-reax_c.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 8 Apr 2021
date_generated: Wed Apr 21 09:14:10 2021
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:37 2021
epsilon: 1e-11
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax
@ -37,140 +36,140 @@ extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -327.06551252279587
init_stress: ! |2-
3.0523786192092821e+03 3.0876898599834703e+03 3.2008340933315003e+03 -9.2310133390813661e+01 -2.9719470139173262e+02 -8.6006991065711546e+01
init_stress: ! |-
-1.0522112314759645e+03 -1.2629480788292406e+03 -8.6765541430728683e+02 -2.5149818635822589e+02 2.0624598409299679e+02 -6.4309968343216531e+02
init_forces: ! |2
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run_vdwl: -3296.346882377749
run_coul: -327.0653995073912
run_stress: ! |2-
3.0523824138350801e+03 3.0876910136734191e+03 3.2008348843495064e+03 -9.2310681174629309e+01 -2.9719286551009412e+02 -8.6004906282204530e+01
run_stress: ! |-
-1.0521225462925122e+03 -1.2628780139889509e+03 -8.6757617693085899e+02 -2.5158592653603847e+02 2.0619472152426923e+02 -6.4312943979323541e+02
run_forces: ! |2
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48 7.3644268618852763e+01 -2.0953201921822830e+02 -2.3192562071413278e+01
49 -3.7593958318941031e+02 -2.4028439106859878e+01 1.0779151134441000e+02
50 3.8603926624328551e+01 -7.3615255297989435e+01 9.0412505212292402e+01
51 1.3736689552214156e+02 -1.0204490780187869e+02 1.5814099219652564e+02
52 -1.0797151154267746e+02 1.1876989597626186e+02 -1.3296150756377074e+02
53 -5.3843453069456601e+01 3.3257024143956789e+02 -2.3416395383762278e-02
54 -1.0678049522667429e+01 6.2807424617056625e+01 1.8344969045860523e+02
52 -1.0797151154267745e+02 1.1876989597626186e+02 -1.3296150756377074e+02
53 -5.3843453069456601e+01 3.3257024143956778e+02 -2.3416395383797806e-02
54 -1.0678049522667429e+01 6.2807424617056597e+01 1.8344969045860523e+02
55 1.1232135576105661e+02 -1.7906994470561881e+02 7.6534265234548187e+01
56 -4.1035945990527679e+01 -1.4084577238065071e+02 3.7489705598247994e+01
57 9.9903872061946174e+01 7.0936213558024505e+01 -6.8656338416452527e+01
56 -4.1035945990527679e+01 -1.4084577238065074e+02 3.7489705598247994e+01
57 9.9903872061946146e+01 7.0936213558024505e+01 -6.8656338416452527e+01
58 -2.7563844572724122e+01 -6.7426705471926862e+00 -1.8442803060445037e+01
59 -6.6637290503389451e+01 1.0613630918459926e+02 8.7741455199772943e+01
60 -1.7749706497437369e+01 6.3756413885635943e+01 -1.5086911682892705e+02
61 -3.3559889608749941e+01 -1.0076809277084803e+02 -7.4536003122046253e+01
62 1.5883833834736409e+01 -5.8439916924703503e+00 2.8393403991146936e+01
63 1.3294237052896716e+02 -1.2724619636183070e+02 -6.4882384014219085e+01
64 1.0738250214938944e+02 1.2062290362868877e+02 7.4541927445529211e+01
59 -6.6637290503389465e+01 1.0613630918459926e+02 8.7741455199772943e+01
60 -1.7749706497437362e+01 6.3756413885635943e+01 -1.5086911682892702e+02
61 -3.3559889608749941e+01 -1.0076809277084801e+02 -7.4536003122046239e+01
62 1.5883833834736409e+01 -5.8439916924703503e+00 2.8393403991146943e+01
63 1.3294237052896716e+02 -1.2724619636183067e+02 -6.4882384014219042e+01
64 1.0738250214938945e+02 1.2062290362868877e+02 7.4541927445529197e+01
...

5
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 8 Apr 2021
date_generated: Wed Apr 21 08:52:02 2021
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:38 2021
epsilon: 1e-12
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax

5
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 8 Apr 2021
date_generated: Wed Apr 21 08:52:00 2021
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:38 2021
epsilon: 5e-13
skip_tests: omp
prerequisites: ! |
pair reax/c
pre_commands: ! |

5
unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 8 Apr 2021
date_generated: Wed Apr 21 08:52:02 2021
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:39 2021
epsilon: 1e-12
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax

1
unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
atom sphere
pair yukawa/colloid