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flush tiny stresses to zero to avoid false positives when testing

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This commit is contained in:
Axel Kohlmeyer
2021-08-17 15:10:46 -04:00
parent 4f9941e18d
commit 05bd545cd3
7 changed files with 22 additions and 18 deletions
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4
unittest/force-styles/test_pair_style.cpp
View File

@ -278,6 +278,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_stress
auto stress = lmp->force->pair->virial;
// avoid false positives on tiny stresses. force to zero instead.
for (int i = 0; i < 6; ++i) if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
@ -302,6 +304,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->pair->virial;
// avoid false positives on tiny stresses. force to zero instead.
for (int i = 0; i < 6; ++i) if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);

6
unittest/force-styles/tests/manybody-pair-drip.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Tue Aug 17 14:10:50 2021
date_generated: Tue Aug 17 15:09:48 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
@ -19,7 +19,7 @@ natoms: 48
init_vdwl: -1.1171061429439093
init_coul: 0
init_stress: ! |-
-6.9372049706365035e-01 -6.9064113154966333e-01 1.1515233668963607e+00 0.0 0.0 -1.4292420626121039e-02
-6.9372049706365035e-01 -6.9064113154966333e-01 1.1515233668963607e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1.4292420626121039e-02
init_forces: ! |2
1 1.4969082430352958e-03 -3.2939836241196573e-05 -1.3240430862322900e-02
2 8.0767187286290179e-04 1.0588928659053852e-03 -3.1123566690577253e-02
@ -72,7 +72,7 @@ init_forces: ! |2
run_vdwl: -1.117107802396835
run_coul: 0
run_stress: ! |-
-6.9372331738514981e-01 -6.9064389597684106e-01 1.1514755915204005e+00 0.0 0.0 -1.4292266024218578e-02
-6.9372331738514981e-01 -6.9064389597684106e-01 1.1514755915204005e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1.4292266024218578e-02
run_forces: ! |2
1 1.4968783498999268e-03 -3.2942052376323016e-05 -1.3240066826206463e-02
2 8.0765258918550525e-04 1.0588876993623385e-03 -3.1122680612106914e-02

6
unittest/force-styles/tests/manybody-pair-drip_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Tue Aug 17 14:58:02 2021
date_generated: Tue Aug 17 15:09:48 2021
epsilon: 1e-13
skip_tests: single
prerequisites: ! |
@ -20,7 +20,7 @@ natoms: 48
init_vdwl: -25.761080947558458
init_coul: 0
init_stress: ! |-
-1.5997575514840701e+01 -1.5926563655516432e+01 2.6554761026958538e+01 0.0 0.0 -3.2959106617730394e-01
-1.5997575514840701e+01 -1.5926563655516432e+01 2.6554761026958538e+01 0.0000000000000000e+00 0.0000000000000000e+00 -3.2959106617730394e-01
init_forces: ! |2
1 3.4519525887018621e-02 -7.5961070769214878e-04 -3.0533160468170939e-01
2 1.8625356800076362e-02 2.4418650819961668e-02 -7.1772653472282411e-01
@ -73,7 +73,7 @@ init_forces: ! |2
run_vdwl: -25.76108094759681
run_coul: 0
run_stress: ! |-
-1.5997575514905400e+01 -1.5926563655580109e+01 2.6554761025857829e+01 0.0 0.0 -3.2959106617393824e-01
-1.5997575514905400e+01 -1.5926563655580109e+01 2.6554761025857829e+01 0.0000000000000000e+00 0.0000000000000000e+00 -3.2959106617393824e-01
run_forces: ! |2
1 3.4519525886308772e-02 -7.5961070774262620e-04 -3.0533160467333686e-01
2 1.8625356799616053e-02 2.4418650819844623e-02 -7.1772653470240710e-01

6
unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 17:37:13 2021
date_generated: Tue Aug 17 15:09:49 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -20,7 +20,7 @@ natoms: 48
init_vdwl: -1.387500902597699
init_coul: 0
init_stress: ! |-
-1.0950745163741815e+00 -1.0965448791525116e+00 -5.5691185658268150e-01 0.0 0.0 -1.1949269093120441e-03
-1.0950745163741815e+00 -1.0965448791525116e+00 -5.5691185658268150e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.1949269093120441e-03
init_forces: ! |2
1 2.0033364707962020e-03 3.2526065174565133e-18 -4.7626541030897668e-02
2 -1.1368359972830505e-05 9.1814113875668727e-05 4.2488212564737199e-02
@ -73,7 +73,7 @@ init_forces: ! |2
run_vdwl: -1.3875037702379507
run_coul: 0
run_stress: ! |-
-1.0950798483072388e+00 -1.0965501776879543e+00 -5.5691866561084535e-01 -7.8353909283032197e-16 -7.5145250540648381e-15 -1.1949322419481606e-03
-1.0950798483072388e+00 -1.0965501776879543e+00 -5.5691866561084535e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.1949322419481606e-03
run_forces: ! |2
1 2.0033030003525137e-03 8.9435705391029130e-10 -4.7625968392020532e-02
2 -1.1367384359795837e-05 9.1815719224718032e-05 4.2487909883465465e-02

6
unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 18:41:00 2021
date_generated: Tue Aug 17 15:09:49 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -20,7 +20,7 @@ natoms: 48
init_vdwl: -1.743417069575419
init_coul: 0
init_stress: ! |-
-1.4159677678324094e+00 -1.4175957592828763e+00 -8.2079275196077894e-01 0.0 0.0 -1.2386435158561861e-03
-1.4159677678324094e+00 -1.4175957592828763e+00 -8.2079275196077894e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.2386435158561861e-03
init_forces: ! |2
1 2.0850484065019883e-03 3.6862873864507151e-18 -5.0318618251118635e-02
2 -6.3446817540543932e-06 9.5024077809279612e-05 4.2760561141837801e-02
@ -73,7 +73,7 @@ init_forces: ! |2
run_vdwl: -1.7434201284130086
run_coul: 0
run_stress: ! |-
-1.4159735399871292e+00 -1.4176014949571309e+00 -8.2080149187142926e-01 -2.1449500026615373e-16 -1.7714821647888020e-15 -1.2386484789055200e-03
-1.4159735399871292e+00 -1.4176014949571309e+00 -8.2080149187142926e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.2386484789055200e-03
run_forces: ! |2
1 2.0850117908114097e-03 1.0161463491389217e-09 -5.0317981439628325e-02
2 -6.3437194577726987e-06 9.5025701239061859e-05 4.2760248404172425e-02

6
unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 19:01:13 2021
date_generated: Tue Aug 17 15:09:49 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -20,7 +20,7 @@ natoms: 48
init_vdwl: -1.2500397419624312
init_coul: 0
init_stress: ! |-
-1.0004429195951223e+00 -1.0032930381066463e+00 4.3070815061895146e-01 0.0 0.0 -1.7133324489474716e-02
-1.0004429195951223e+00 -1.0032930381066463e+00 4.3070815061895146e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.7133324489474716e-02
init_forces: ! |2
1 2.8687289997477317e-03 -7.8062556418956319e-18 3.6613830361686965e-02
2 1.3226962450822509e-03 1.2611200091842689e-03 -6.4703224388507563e-02
@ -73,7 +73,7 @@ init_forces: ! |2
run_vdwl: -1.250048655581655
run_coul: 0
run_stress: ! |-
-1.0004370065912216e+00 -1.0032870501278353e+00 4.3059909389948547e-01 -3.0512762156502117e-16 1.4810330715847770e-15 -1.7133053394138682e-02
-1.0004370065912216e+00 -1.0032870501278353e+00 4.3059909389948547e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.7133053394138682e-02
run_forces: ! |2
1 2.8687040337510585e-03 -2.1727982419360303e-08 3.6613767230361242e-02
2 1.3226761216838419e-03 1.2611192610103965e-03 -6.4700278384581700e-02

6
unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 19:06:34 2021
date_generated: Tue Aug 17 15:09:50 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -20,7 +20,7 @@ natoms: 48
init_vdwl: -1.2319861234762621
init_coul: 0
init_stress: ! |-
-1.1008420461559216e+00 -1.1059574121005133e+00 1.9501897055379741e-01 0.0 0.0 -1.5182584087439038e-02
-1.1008420461559216e+00 -1.1059574121005133e+00 1.9501897055379741e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.5182584087439038e-02
init_forces: ! |2
1 2.7578315641555162e-03 -3.0357660829594124e-18 4.1533172062176493e-02
2 1.2588944124766973e-03 1.1188632453424979e-03 -6.5272327121384435e-02
@ -73,7 +73,7 @@ init_forces: ! |2
run_vdwl: -1.23199571764252
run_coul: 0
run_stress: ! |-
-1.1008368563459114e+00 -1.1059521765455493e+00 1.9490358494782456e-01 -4.4881817801889771e-16 -1.4762912608595250e-15 -1.5182325192586004e-02
-1.1008368563459114e+00 -1.1059521765455493e+00 1.9490358494782456e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.5182325192586004e-02
run_forces: ! |2
1 2.7578115049012742e-03 -1.9626239461520076e-08 4.1533149398200540e-02
2 1.2588780003755895e-03 1.1188632817004094e-03 -6.5269251575709356e-02