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Merge branch 'develop' into fix-set-command

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This commit is contained in:
Axel Kohlmeyer
2025-05-29 05:21:46 -04:00
parent 1668bcffcf 2744647c75
commit 129a3a83e5
207 changed files with 12636 additions and 4187 deletions
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81
unittest/c-library/test_library_properties.cpp
View File

@ -303,6 +303,15 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_every"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_delay"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_dist_check"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_ago"), -1);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondlist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nanglelist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedrallist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "nimproperlist"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
@ -313,7 +322,7 @@ TEST_F(LibraryProperties, setting)
std::string input = path_join(INPUT_DIR, "in.fourmol");
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
lammps_command(lmp, "run 3 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
@ -328,6 +337,15 @@ TEST_F(LibraryProperties, setting)
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_every"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_delay"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_dist_check"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "neigh_ago"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "nbondlist"), 24);
EXPECT_EQ(lammps_extract_setting(lmp, "nanglelist"), 30);
EXPECT_EQ(lammps_extract_setting(lmp, "ndihedrallist"), 31);
EXPECT_EQ(lammps_extract_setting(lmp, "nimproperlist"), 2);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
@ -365,10 +383,48 @@ TEST_F(LibraryProperties, global)
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_BIGINT);
auto *b_ptr = (bigint *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "natoms"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "natoms");
EXPECT_EQ((*b_ptr), 29);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nbonds"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ((*b_ptr), 24);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nangles"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ((*b_ptr), 30);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ndihedrals"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ((*b_ptr), 31);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nimpropers"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_bondlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_bondlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_anglelist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_anglelist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_dihedrallist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_dihedrallist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_improperlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_improperlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
@ -584,17 +640,36 @@ TEST_F(LibraryProperties, neighlist)
EXPECT_DOUBLE_EQ(minval, 1.0);
EXPECT_DOUBLE_EQ(maxval, 2.1);
char errbuf[128];
lammps_set_show_error(lmp, 0);
const int nlocal = lammps_extract_setting(lmp, "nlocal");
EXPECT_EQ(nlocal, numatoms);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 1);
EXPECT_EQ(lammps_get_last_error_message(lmp, errbuf, 128), 1);
errbuf[69] = '\0';
EXPECT_THAT(std::string(errbuf),
StrEq("ERROR: lammps_find_pair_neighlist(): Pair style lj/cut does not exist"));
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 0);
EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1);
EXPECT_EQ(lammps_has_error(lmp), 1);
EXPECT_EQ(lammps_get_last_error_message(lmp, errbuf, 128), 1);
errbuf[66] = '\0';
EXPECT_THAT(std::string(errbuf),
StrEq("ERROR: lammps_find_compute_neighlist(): Compute xxx does not exist"));
// full neighbor list for 4 type 1 atoms
// all have 3 type 1 atom neighbors

2
unittest/commands/test_kim_commands.cpp
View File

@ -636,7 +636,7 @@ TEST_F(KimCommandsTest, kim_query)
"temperature_units=[K]");
END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.654960564704273e-05"));
ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.656579473023212e-05"));
BEGIN_HIDE_OUTPUT();
command("clear");

274
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: unstable
date_generated: Fri Mar 18 22:17:36 2022
date_generated: Fri Apr 25 19:44:59 2025
epsilon: 7.5e-13
skip_tests: gpu intel single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -35,142 +35,142 @@ pair_coeff: ! |
2 2 1388.77 0.3623188 175.0
extract: ! ""
natoms: 64
init_vdwl: 106.41860675757
init_coul: -129.9140700924124
init_vdwl: -24.42807736156882
init_coul: -131.75120059001813
init_stress: ! |-
-2.8069812877025680e+02 -4.4806768911794171e+02 -5.0378472147221044e+02 3.9357896002405380e+02 -4.6782123097483543e+02 1.9690042286173212e+02
-6.8611278946113976e+02 -8.4852099966145420e+02 -7.2493943802866158e+02 8.7199041253461814e+02 -6.9309149754481655e+02 1.0108767842057036e+03
init_forces: ! |2
1 7.9125122896296922e+00 -2.1014839690852849e+00 1.0994080971957654e+01
2 -8.6188789139298905e+00 -1.8333074427098923e+00 6.9043233196778493e+00
3 7.8498612200411868e+00 -2.1754399089581845e+01 -2.8862198492435933e+00
4 6.0059474900265855e+00 2.0200604615492711e+01 -3.6502720655785064e+00
5 -1.0414088486908696e+01 -1.2032673161543727e+01 -8.1683250459138641e+00
6 2.4526971509997360e+00 1.6151940503875748e+00 3.9699353225387135e+00
7 1.1484521325651471e+01 2.6251346011917382e+00 -5.0509149729671243e-01
8 -8.6634039445313658e+00 -8.3084485039834881e+00 3.9070922142448175e+00
9 7.9495750681929742e+00 -9.0507972374486361e+00 -4.4437699190231843e+00
10 -1.1184211738488107e+01 -2.0985043628368132e+00 8.0230797778549956e+00
11 2.8166289803609963e+01 -2.6396601038400636e+01 -7.0398077372607645e+01
12 1.8384817166363799e+01 4.9304421068745743e+00 -1.8773815008331542e+01
13 -8.5901832560112172e+00 -1.1830174021232128e+01 1.0687567118271307e+01
14 -2.7556923264654802e+00 1.7745847764979608e+00 -9.2066420206368988e+00
15 4.6735302548764643e+00 -3.2709618690940427e+00 -2.0693142194244816e+00
16 -6.0547965516444906e+00 -2.2600378957272116e+00 3.2677368381468008e-01
17 -9.1378380656225406e+00 1.1908878845184031e+01 -1.7535407559841292e+00
18 -1.2710024935571287e+00 -1.8390249623807247e+00 -5.0661022351703764e+00
19 4.7508234682845059e+00 -4.7660218202653398e-01 1.9578845982916517e+00
20 -2.4044494501312546e+00 1.3188349248766018e+01 -4.2723195450669484e+00
21 2.5545939677742822e+00 -7.6599926401155196e+00 -1.9913355105865760e+00
22 -1.2721065348405212e+01 2.2605336717084196e+01 -4.7468563523008402e+00
23 2.4611421112071081e+00 -1.4649327715865049e-01 3.5863258472083799e+00
24 -4.3893602786163104e+00 2.1969519282498890e+01 4.4720052177174487e+00
25 2.0238917888202160e+01 -1.5707849435118018e+01 5.7119813878581205e+00
26 -1.2244546012542273e+01 8.7637388770168165e+00 1.1554289778536326e+01
27 2.6315583772500917e+00 5.2366381109035203e+00 5.6567854473912291e+00
28 1.6069342319200945e+01 2.2379145739762505e+00 1.2146106338402367e+01
29 1.6156898389873891e+01 -1.3554238523505591e+01 -9.1896135574796052e+00
30 -8.4056006337974853e+00 7.0469844075145707e+00 6.3110771274676658e+00
31 -1.3273848195602289e-01 -6.8307139969335129e+00 7.6340671688916251e-01
32 -3.5499992242635152e+01 1.6857356356036899e+01 5.1954595281751772e+01
33 -1.5976858206617210e+01 -2.1986638912202295e+01 1.5916728791281200e+01
34 9.9892552480335084e+00 2.4910832782965171e+00 -3.5317186985424054e+00
35 7.0710369156676450e+01 -3.5579041343629925e+01 -5.3907803084513858e+01
36 -5.7367330604749455e+01 -7.0169041999492791e+01 7.3977418913261829e+01
37 5.5359814356241074e+01 7.2104773934571938e+01 -6.4062698737301162e+01
38 7.3137814516005992e+00 -6.9993845661823428e+00 -4.9786686785484031e+00
39 2.1766057858052013e+00 2.6649010324053237e+00 -5.5648981412947700e+00
40 -8.6278470191715790e+00 -6.1938287573923239e+00 -5.3007116622920181e-01
41 -2.1876614204878253e+00 -4.9711482834141876e+00 2.1023653625053651e+00
42 6.7356638591944380e+00 2.3811284335916083e+00 -2.6936658473425106e+00
43 -4.8166095077507318e+00 9.0096363628437235e+00 -3.5021097239659325e+00
44 4.5856314854049890e-01 -6.4502158514658676e+00 -2.2547412879230078e+00
45 -1.4050653828419732e+00 -2.7741840518241623e-01 5.9455907460299153e+00
46 1.7068092414266975e+00 3.0134108012937979e+00 -7.3633262984858643e+00
47 -8.5993680232001868e+00 3.9482405710461826e-02 -7.4020141073315715e-01
48 -1.4797111864775530e+02 9.0978008317055270e+01 8.8422607641864516e+01
49 1.2110838856400735e+01 1.0210083421020201e+01 -1.7064250014241885e+01
50 1.5673894480674800e+01 4.2472425008217618e+00 2.3874134866435037e-01
51 -1.0755978881146193e+03 9.4584826950708475e+02 -1.2161507490133176e+03
52 1.5238648316158450e+01 -1.4713914840395454e+01 1.0700180235730782e+01
53 1.0832818442423763e+03 -9.4512225095469830e+02 1.2182464933546009e+03
54 -1.2715521453452059e+00 1.0003156043833941e+00 -4.7435368103541586e+00
55 -1.2828505786775382e+01 2.4021051786462557e+01 -1.1214232355595612e+01
56 -7.6186543306062049e+01 2.6038364737554620e+01 4.6298155917897482e+01
57 1.0443716577117205e+02 3.6009056789261075e+02 2.1380802968687473e+02
58 -9.1275826241798370e+00 -1.3245000554098924e+01 -8.7148296348715926e-01
59 1.2840492718836813e+02 -1.0559491971264805e+02 -6.6237876488606588e+01
60 -2.1677737255323635e+00 -1.1892793887650410e+00 -8.1033360541735249e+00
61 -1.2148578617098147e+02 -3.5657463872647236e+02 -2.0401151842776562e+02
62 -2.7445863145191973e+00 1.2181869352734287e+01 6.0139221094528885e+00
63 -7.8700771372090834e+00 -3.1538926482273300e+00 1.0493868436023858e+01
64 2.5378792969187284e+01 3.2092052615283109e+01 -1.6443232536994536e+01
run_vdwl: -1745.867185907274
run_coul: -134.07506093090166
1 4.7247694465962518e+00 3.8636589800094097e+00 1.1621871799061909e+01
2 9.1252156972042364e-02 4.2008105070379278e+00 -1.1980129104691510e+00
3 -1.2601754020721603e+00 9.2524682920861423e+00 7.3929409765368757e+00
4 -2.0726977587259077e+00 2.9077845151833932e+00 -2.7757587746193373e+00
5 -1.0459077110812462e+01 -1.1826792529252666e+01 -1.1083450570197344e+01
6 1.2136543334776942e+01 4.5849120194674704e+00 1.2079301503775022e+00
7 -2.2741379605274665e+00 1.8070366300153946e+00 4.4062289068411875e+00
8 -4.7711645442680819e+00 8.7524859750982991e+00 -4.8962583041964738e+00
9 4.0328267692134583e+00 3.4040816708138846e+00 -1.8995726137368742e+00
10 7.3342970772780651e+00 -1.1625708495684536e+01 1.6641556656164258e+00
11 2.3806275027928057e+00 2.0941569224028513e+00 -1.6519953937630087e+00
12 -6.2260236357885844e+02 8.2842855555945846e+02 -4.9419366949715675e+02
13 3.9701791827302380e+01 2.5107306829177205e+01 -2.6693078280374319e+01
14 -4.9665862218475114e+00 6.7166971146470966e-02 1.0835738495219992e+01
15 -6.5972542674545345e+00 3.2687337906397440e+00 -2.0185347166446563e+00
16 -2.9095101910253285e-01 -7.0769446878294087e+00 -2.6818145980741166e+00
17 -4.6662839821444395e+00 1.8992979157452603e+00 1.3892844154040138e+00
18 3.6232824669878743e+00 -4.3996978419370389e+00 -7.9083611962231020e+00
19 -6.8890131136555359e+00 -1.0830898273912712e+00 1.2072661383321417e+00
20 9.8171454663225788e+00 -9.1035000219673612e-01 2.8436105157483560e+00
21 -6.4267201894937989e+00 -8.2156139232861101e+00 6.3067572266832048e+00
22 -8.5030200202157591e+00 1.4205269387466176e+01 -7.8844799176414240e+00
23 6.9432523243590740e+00 3.3737260499363608e+00 2.2143562043946177e+00
24 1.1167733798586100e+01 -1.0739684016148335e+01 -3.7956397167384850e+00
25 -7.3628620125144280e+01 1.0248504583615836e+02 -4.8418860956676525e+01
26 6.6263639105567663e+01 -6.4097840274469718e+01 -6.3595212300135067e+01
27 7.2057038082439657e+00 7.4557411533732756e+00 2.8696162515374115e+00
28 -7.9329300958368369e+00 1.2335261827158241e+00 -1.2407218911970331e+01
29 -7.9031028432291606e+01 6.4797754884349033e+01 7.2935815813928102e+01
30 -4.3242124829998954e+00 1.7245335206633547e+00 2.5245835369028411e+00
31 -3.2556531400191888e+00 -4.0771319166777253e+00 9.4144942380785412e+00
32 5.3493297950927108e+00 1.2562955135214278e+01 -4.4882693411414065e-01
33 -1.2255425910828938e+01 -2.8689448972424191e+01 1.7093467049309599e+01
34 -3.1777406620351565e+00 -8.9186313551255836e+00 1.0463596621056004e+00
35 -3.1196549028141418e+00 -2.5994883508560860e+00 -9.2177540665900048e-01
36 -5.9576900168680282e+01 -7.4451272068728869e+01 6.1235068709614346e+01
37 6.0157330299178689e+01 8.0285495378129127e+01 -5.7938854098325038e+01
38 -9.6815577392778085e-01 5.8373609530147199e+00 -5.4776558838012690e+00
39 6.5036942143592802e-01 -5.5095290902514762e+00 -8.5045800982305975e-01
40 5.1842254872430082e-01 -1.7683063757591517e+00 -5.3317544095977998e-01
41 -1.6916180625756201e+01 -1.6630288797681160e+01 -3.7719493322749247e+00
42 2.5876740680807822e+00 5.3905848734122879e+00 -1.6450920338360145e+01
43 -3.5279855851679631e+00 9.8495179159335908e+00 -3.2714238772017765e+00
44 6.0889002640825662e-01 3.1410890913935359e+00 1.1032945837449786e+00
45 1.1968416936354009e+01 1.1004153957788535e+01 1.2105055934473947e+01
46 5.9540499922261426e+02 -8.5332666872039056e+02 5.2223674210671663e+02
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run_stress: ! |-
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...

274
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: unstable
date_generated: Fri Mar 18 22:17:37 2022
date_generated: Fri Apr 25 19:45:00 2025
epsilon: 7.5e-13
skip_tests: gpu intel single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -35,142 +35,142 @@ pair_coeff: ! |
2 2 1388.77 0.3623188 175.0
extract: ! ""
natoms: 64
init_vdwl: 106.41860675757
init_coul: -92.45424973362312
init_vdwl: -24.42807736156882
init_coul: -94.30267248868505
init_stress: ! |-
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init_forces: ! |2
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44 -3.8536151260538831e-02 2.8076311471551318e+00 1.8893524692158952e+00
45 1.2420525481869857e+01 1.1650374966364845e+01 1.0411018445126269e+01
46 1.8353766392685825e+03 -2.6918881094984731e+03 1.6745016649352842e+03
47 9.7042901979047933e+00 2.5056905458968797e+00 -3.1502583712871663e+00
48 8.2242330744532012e+01 1.7537469729014216e+01 -7.1637534811203608e+01
49 -7.5361433706072617e+01 -4.2844586419908865e+01 5.9390105351009808e+01
50 -2.5326847687499296e+00 -3.6803166352324634e+00 2.1679244992172677e+01
51 -1.3994260363910489e+04 1.2495103203366980e+04 -1.5953687615118715e+04
52 1.4451090848616003e+01 -1.5856708135282542e+01 1.1532707652816709e+01
53 1.4011806768238075e+04 -1.2491761552030439e+04 1.5957675002080723e+04
54 -1.4081268336566538e+01 5.7114799508009444e+00 -1.8859302225508557e+01
55 5.7693944295016600e+01 -1.1186006518159193e+02 4.3616912954679812e+01
56 6.6199168958556669e+00 2.3999052122442626e+00 -2.8973481714029239e+00
57 8.4836203460384514e+00 2.1384319068659003e+01 1.1472770460480037e+01
58 -4.9145745977777073e+00 1.0453190231114557e+00 4.9844624853682458e+00
59 -2.1627613089063320e+01 1.6143674147383642e+01 9.9302354820848162e+00
60 1.1759638656141642e+00 -9.4125286302183593e+00 -9.6163170827332518e+00
61 -1.4344671515643032e+01 -2.6738694134214182e+01 -9.5336519003865412e+00
62 -6.8336789385796326e+00 -4.7470421885200578e+00 3.9087758544070783e+00
63 1.7031242585666934e+01 -1.5637458944136915e+00 -4.5767787515407932e+00
64 2.7839163157538515e+01 2.9780496899845449e+01 -1.8284768837842492e+01
...

146
unittest/force-styles/tests/atomic-pair-pedone.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 7 Feb 2024
lammps_version: 2 Apr 2025
tags: unstable
date_generated: Tue Apr 9 07:44:34 2024
date_generated: Fri Apr 25 19:44:29 2025
epsilon: 7.5e-13
skip_tests:
prerequisites: ! |
@ -19,7 +19,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 40.0
mass 2 16.0
set type 1 type/fraction 2 0.5 998877
set type 1 type/ratio 2 0.5 998877
set type 1 charge 1.2
set type 2 charge -1.2
velocity all create 100 4534624 loop geom
@ -35,78 +35,78 @@ extract: ! |
r0 2
alpha 2
natoms: 32
init_vdwl: -0.05846735245123568
init_coul: -127.6163776098739
init_vdwl: 2.9494509357483256
init_coul: -117.6172409199394
init_stress: ! |-
-2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01 5.0038886969182466e+00 1.8669335074554186e-01 -5.7263597257471289e+01
-2.2541355315451575e+01 -4.7089488305762060e+01 2.3012720857944640e+01 -6.8220029718273878e+00 1.0291889629007059e+01 2.3174252164545656e+01
init_forces: ! |2
1 1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00
2 -8.3708962469663994e-01 8.0332716327131255e+00 3.3880696306892157e+00
3 1.0817171269316166e+00 6.9121377930223904e-01 6.1164739509900095e+00
4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00
5 2.8006317273000447e-01 -1.4785785338160322e+00 2.1291363801130675e-01
6 -9.9407772093842439e-02 3.0597043453576771e+00 2.6317878547215199e+00
7 -3.0340486322792599e+00 1.3184658303824097e+00 3.6223571622028894e+00
8 5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00
9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00
10 6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00
11 1.8229752044042762e+00 1.2148573816886858e+00 -4.4347407582895784e+00
12 -3.9294213238803009e+00 8.8686068238310583e+00 -1.5696200877040254e+00
13 4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00
14 4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00
15 2.0718235766251047e+00 -1.0016787355222116e+00 2.6102514913196893e+00
16 4.2906354719273310e+00 5.5091935314875675e+00 2.3081189742020186e-01
17 2.4088963659786491e+00 2.6695675589930521e+00 3.5122235738936918e+00
18 3.4512362576614999e+00 -4.1430347952161721e+00 4.2175118122911428e+00
19 -1.1172781222643726e+00 5.0374260939675146e+00 6.1287692774066489e+00
20 4.7466340882928550e+00 4.2198180415705018e+00 -8.2329099903756351e+00
21 4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00
22 1.9519912199733915e+00 2.3651493661604901e+00 1.9718930394593539e+00
23 3.2436581993388014e+00 9.2909318945485386e-01 4.6199095913337018e+00
24 -4.6577163797485408e+00 1.0944440231458034e-01 -3.9975755528276791e+00
25 -8.9409463869190198e+00 2.4726478248668329e+00 3.7066236847004816e+00
26 1.1745295461487557e+00 -6.0775548138182502e+00 3.9173262687577626e-01
27 2.1387234883139223e+00 -9.1458060453528878e-01 3.4582641764483730e+00
28 -5.4502482566484289e+00 3.4786802718788201e+00 2.2450528597292503e+00
29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00
30 3.1230549128026425e-01 1.3068114717904746e+00 1.5378868153458369e+00
31 3.8386185003687259e+00 2.2553073046534435e+00 -1.3273631790345837e+00
32 3.6895374447617666e+00 7.5079155624842708e-01 -9.7729039239942395e-01
run_vdwl: -0.05936305172833948
run_coul: -127.68271387147016
1 -6.3362664460989571e+00 -5.5675953809005563e+00 5.2433022853406435e+00
2 2.5272841018026293e+00 3.2861696119140240e+00 5.1290078308024700e-01
3 2.8736330741366913e+00 -8.0101217621013632e+00 4.4239459866944779e+00
4 -4.9391946500861614e+00 2.4214724011119628e+00 -7.4043372804161267e-01
5 -8.7458417440617655e+00 6.8178024464161542e+00 -1.5663609486435133e+00
6 -5.8354492582570430e+00 2.7855923148292092e+00 1.4318145567550462e+00
7 1.7890721158820868e+00 6.8992160685063055e+00 -1.1136932457245847e+00
8 5.4120153449924553e+00 -3.5994382606092812e-01 -3.2708887191436808e-01
9 5.7881794761494660e+00 -6.1254552176265298e+00 -6.1490199189764700e+00
10 4.8164597621270566e+00 -4.4686579184574908e+00 5.2515680103836004e+00
11 4.2086429123657112e+00 -8.2328758425938720e+00 -3.1060548730017362e-01
12 4.7188924784061506e+00 3.1580116468695474e+00 -2.2579251614124565e+00
13 5.9604865103183027e+00 2.6846927396057372e+00 3.5343615137944799e+00
14 3.5183987706957316e+00 7.4936876877498082e-01 -4.3877154472799802e+00
15 -2.5857201237785765e+00 -8.8984967505572623e+00 8.4419388786976446e-01
16 -6.3790360037106648e+00 -3.4247137010744733e+00 5.6009632092402084e-01
17 6.8014093900381329e+00 6.4725654630428648e+00 4.8638728543865142e+00
18 -2.4700553932782943e-01 1.3905753516717705e+00 -2.0522890037710946e+00
19 5.6796417186406014e+00 -1.3728496235202594e+00 -5.2554898977322235e+00
20 -5.8145115485094490e+00 3.8264076387599641e+00 -4.3838538606987747e+00
21 -6.2453302443758076e+00 6.6621794831544410e+00 1.0191014239559351e+00
22 8.9712442238868295e-01 -4.3443495194647648e+00 -1.8159514646102606e-01
23 5.2570937097213655e+00 4.2303429620270752e+00 2.8088473969152221e+00
24 -5.4961271569978800e+00 2.9596806633454198e-01 1.7064029673830192e-01
25 4.0282476230053543e+00 -4.8286997854324856e+00 7.2684638290451762e+00
26 5.6837921153548354e-02 -3.3752285785643177e-01 4.4480107472333037e+00
27 -8.0757599871404762e-01 4.2229293962869949e+00 -1.7316136160711428e+00
28 -8.4995068885602993e+00 -3.7372509333611879e+00 -3.8455139533986062e+00
29 4.2112944028294166e+00 6.1502884378944369e+00 6.6909132996538945e-02
30 -5.6752140031420162e-01 3.3303564881676357e+00 -3.8797620147611966e+00
31 1.6109595211066583e+00 -4.4336201570638032e+00 -8.6055214046833439e-01
32 -7.6565862529673545e+00 -1.2417860092962250e+00 -3.4045165834577240e+00
run_vdwl: 2.946730704634551
run_coul: -117.63239014130372
run_stress: ! |-
-2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01 5.0215354612619398e+00 1.6449805968891407e-01 -5.7274887432938485e+01
-2.2525567143236341e+01 -4.7156926714844516e+01 2.3017372730894518e+01 -6.8115721623881766e+00 1.0270080569586144e+01 2.3184821973405956e+01
run_forces: ! |2
1 1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00
2 -8.3577389730915552e-01 8.0381530163215924e+00 3.3923109270711151e+00
3 1.0835047785054042e+00 6.9319911007073187e-01 6.1150295417259430e+00
4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00
5 2.8319324224275277e-01 -1.4769949542028844e+00 2.1366042708413130e-01
6 -1.0153594962155643e-01 3.0590371871661279e+00 2.6305719846785136e+00
7 -3.0312781169981404e+00 1.3253014477860192e+00 3.6137212324460495e+00
8 5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00
9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00
10 7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00
11 1.8261227725248501e+00 1.2127884088947380e+00 -4.4352512345078896e+00
12 -3.9286782746032927e+00 8.8761060543305845e+00 -1.5679267227812392e+00
13 4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00
14 4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00
15 2.0720535642022995e+00 -1.0069819281480463e+00 2.6083600468918844e+00
16 4.2902983639126537e+00 5.5131718679546795e+00 2.3830711385553280e-01
17 2.4096838033622459e+00 2.6710791048618789e+00 3.5085731540934209e+00
18 3.4514062725618015e+00 -4.1373868590762886e+00 4.2169294048595312e+00
19 -1.1264411792212099e+00 5.0227271243385347e+00 6.1237583999889607e+00
20 4.7393545880453329e+00 4.2216825100295452e+00 -8.2318896574215081e+00
21 5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00
22 1.9368078287723918e+00 2.3534799016713426e+00 1.9729696376413666e+00
23 3.2400632484576661e+00 9.3259676426325444e-01 4.6157700185053541e+00
24 -4.6586992607556210e+00 1.1241261874328348e-01 -3.9896118917888690e+00
25 -8.9349626587186393e+00 2.4768648221903695e+00 3.7112080381606569e+00
26 1.1679346190142463e+00 -6.0828712249034158e+00 3.8801942263557465e-01
27 2.1417538088342263e+00 -9.0746081465677486e-01 3.4626716637488029e+00
28 -5.4328133673274284e+00 3.4793352823397115e+00 2.2408588660642268e+00
29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00
30 3.1095531392911402e-01 1.2978745340983431e+00 1.5451191860370526e+00
31 3.8408681082369638e+00 2.2573010571848813e+00 -1.3280944539185844e+00
32 3.6805155767070339e+00 7.5369556779361924e-01 -9.7447904413958231e-01
1 -6.3264957631043668e+00 -5.5616677894844813e+00 5.2377447488028963e+00
2 2.5207850475887850e+00 3.2933848159449859e+00 5.1315455663128340e-01
3 2.8750295592286625e+00 -8.0138261672438134e+00 4.4151844065328429e+00
4 -4.9347930073892989e+00 2.4187029727401019e+00 -7.4775999883115363e-01
5 -8.7447100707946799e+00 6.8206185721270369e+00 -1.5619840332009798e+00
6 -5.8305897654694814e+00 2.7780662546795476e+00 1.4267264531175377e+00
7 1.7896384256206381e+00 6.8972435833503596e+00 -1.1125436080011231e+00
8 5.4120919552199327e+00 -3.5503131760790568e-01 -3.1974520611780971e-01
9 5.7884847630254344e+00 -6.1307120766105445e+00 -6.1495320493381138e+00
10 4.8185686480859236e+00 -4.4762773417587027e+00 5.2481373174384505e+00
11 4.2135475251874048e+00 -8.2387623515652439e+00 -3.1188179923143239e-01
12 4.7124325385207309e+00 3.1606948907632155e+00 -2.2565255296795415e+00
13 5.9544243762048774e+00 2.6912324208789991e+00 3.5211152379641941e+00
14 3.5207571976492793e+00 7.5181873269499699e-01 -4.3880524213969254e+00
15 -2.5875210973741130e+00 -8.9010778414559244e+00 8.4782734849777330e-01
16 -6.3773119007243251e+00 -3.4198420030599590e+00 5.6623606538922155e-01
17 6.8009728867260311e+00 6.4705188296770970e+00 4.8651207615988579e+00
18 -2.4123426888532529e-01 1.3897011792888114e+00 -2.0573303133668390e+00
19 5.6650470032526172e+00 -1.3761862890657235e+00 -5.2514202264245942e+00
20 -5.8202993837499326e+00 3.8258925741304184e+00 -4.3814889474065488e+00
21 -6.2459886187466838e+00 6.6655141349421223e+00 1.0181439506082162e+00
22 8.8992182249454221e-01 -4.3434133291733037e+00 -1.8142856053326917e-01
23 5.2543116984459735e+00 4.2325076585148267e+00 2.8058589684741122e+00
24 -5.5017381721075953e+00 2.9208729455984078e-01 1.7043880822112661e-01
25 4.0233655159335449e+00 -4.8288192300109944e+00 7.2771341503708964e+00
26 6.0207373247735951e-02 -3.4632929070626806e-01 4.4482803799386108e+00
27 -8.0508089814358330e-01 4.2342919914977442e+00 -1.7273706488490252e+00
28 -8.4918987161213995e+00 -3.7305556342399067e+00 -3.8360170295313090e+00
29 4.2080753755658806e+00 6.1482903636161481e+00 6.4803422163866947e-02
30 -5.6440104734860830e-01 3.3297479003899353e+00 -3.8787255178702176e+00
31 1.6129614203717417e+00 -4.4315790587258928e+00 -8.6310081340658296e-01
32 -7.6485604224103430e+00 -1.2462344490875306e+00 -3.4009998725644341e+00
...

278
unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: slow, unstable
date_generated: Fri Mar 18 22:17:38 2022
date_generated: Fri Apr 25 19:44:14 2025
epsilon: 7.5e-09
skip_tests: omp
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 16.0
set type 1 type/fraction 2 0.333333333 998877
set type 1 type/ratio 2 0.333333333 998877
set type 1 charge 0.01
set type 2 charge -0.02
velocity all create 100 4534624 loop geom
@ -33,142 +33,142 @@ pair_coeff: ! |
* * acks2_ff.water H O
extract: ! ""
natoms: 64
init_vdwl: -1315.674323112547
init_coul: -251.82520863781136
init_stress: ! |-
-3.6252552634610828e+02 -5.3642230434120154e+02 -3.2708821928047780e+02 -1.8739746594217769e+02 -7.3161204592256269e+01 2.8634078571435208e+02
init_vdwl: -1457.0978882394859
init_coul: -281.97769540108135
init_stress: ! |2-
5.5981958709126445e+01 -7.4730321625851434e+02 -9.5456144343352128e+02 6.5107808661942670e+02 1.5562407617027011e+02 -3.0475709482474264e+02
init_forces: ! |2
1 -6.0368026319723334e-01 2.0490281105259228e+01 1.6647650192347417e+01
2 -1.2754929753354234e+02 -6.4506752258382122e+01 -3.3765604494033497e+01
3 -1.6340638699344356e+02 -1.3395894275690221e+01 4.5681732661684634e+01
4 -7.8669167893588874e+00 1.2975050709670612e+02 -1.6422202215654622e+02
5 4.8895820330576854e+01 1.3583526793691512e+00 1.9082272968463208e+01
6 -3.2215264081964378e+01 -1.0434725558607181e+02 -2.9321909814724460e+01
7 5.4687724085035022e+01 -4.0913013646280532e+01 -5.8353503975056263e+01
8 -3.4374174863798075e+01 -5.4582176195261731e+01 3.9162148827896928e+01
9 1.0602587269872288e+02 2.4517278481186896e+01 -8.2926292024679384e+01
10 8.3433641774183407e+00 5.5896742851927943e+00 1.5837228744594089e+01
11 8.6970191683169129e-01 -5.8991563586004766e+01 -3.9877951865531514e+01
12 4.4192147377965640e+01 1.4903341767625852e+02 -1.6218738820961934e+02
13 -1.4906540622411359e+02 -1.1995838086244909e+02 1.0915797981155475e+02
14 -1.6840918424164060e+00 -2.4233434851726496e+01 -2.4811432594512457e+01
15 2.8916293161615947e+01 9.0150734924389738e+01 5.2202528013163860e+00
16 1.1511072719898208e+02 2.8294359308952078e+01 6.7521666411546050e+01
17 4.4257318509790032e+01 4.2406840066994654e+01 7.2795080140788869e+01
18 -7.8848831769041654e+00 -1.3664596390464098e+02 6.1096090529306210e+01
19 1.0685808811691570e+02 2.0723200091856646e+02 4.4123703145411937e+01
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26 1.3153345432488717e+02 -7.9346411316342383e+01 -6.8448656391241883e+01
27 1.8438419927963118e+01 3.7065674801770648e+01 -2.4623887634108794e+01
28 -4.8616813403418240e+00 -2.2244055395872088e+01 -1.0183494321984668e+02
29 -1.1131759582619462e+02 6.5859820808151795e+01 1.0308648341429061e+02
30 -8.1843525675250053e+00 -1.6692671782720984e+02 2.5126965839018364e+01
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32 -1.2144699344276514e+01 4.0327987636311050e+01 4.6326570274752370e+01
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35 -1.3144847185186094e+02 1.3190319482527150e+02 1.4151112959958670e+02
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39 3.9513844362209056e+01 -2.0422290238351351e+01 2.4473257940679112e+01
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41 -6.8695097273380114e+01 -5.5387949067360637e+01 -5.1456492321780686e+01
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43 1.2410556382683072e+02 1.5419248393283905e+02 6.8163881032618278e+01
44 7.4714691880550774e+01 -8.2462161349280052e+01 -3.5646094112545221e+01
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47 4.7727392422655726e+01 -3.2717212570553031e+01 1.1114956120886475e+01
48 -5.1606105858794500e+01 8.0854914538139823e+01 -7.9810201577063520e+00
49 -3.1362888199874774e+00 -2.2603768766632598e+01 2.3747573427021813e+01
50 -7.2380107171375272e+01 1.0155460497771998e+01 1.9087780133747341e+02
51 2.7349117891256796e+01 -3.6358827531920447e+01 1.6017317887786595e+02
52 -1.0807560922756177e+02 9.8142148985581755e+01 -5.3416845524164771e+01
53 -7.8594686660565699e+01 1.4847619046541915e+01 -2.1481917725901840e+02
54 1.6270626078454669e+01 3.3848716907900915e+01 8.7258351473752299e+01
55 2.0001178773512052e+01 -1.5788106239566429e+02 9.8553268898950421e+01
56 1.1776178598679007e+02 -1.4146138861571533e+01 -1.2902168255324324e+02
57 1.1001310418260427e+01 4.9854837951899043e+01 4.2723283838995378e+01
58 -1.3446293297451928e+02 -6.4026291305518242e+01 8.3220782826351268e+01
59 5.7480820920591668e+01 -5.2925006378894786e+01 -4.1280109521363109e+01
60 -2.9840109219026999e+01 1.2011707295697519e+02 -1.2229117904432887e+02
61 3.2515409458936332e+01 -1.2623339975548464e+02 -6.1862716855047999e+01
62 1.3257579453923380e+01 6.0276007594923783e+01 2.6035906927294644e+01
63 1.2042921036627455e+02 1.6386089692909756e+01 -9.8260527172630532e+01
64 7.3573620659404568e+01 6.9980998327504309e+01 -4.0464852761315164e+01
...

276
unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 29 Aug 2024
lammps_version: 2 Apr 2025
tags: slow, unstable
date_generated: Fri Nov 15 13:22:57 2024
date_generated: Fri Apr 25 19:44:15 2025
epsilon: 2e-10
skip_tests: kokkos_omp
prerequisites: ! |
@ -22,8 +22,8 @@ pre_commands: ! |
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 type/ratio 2 0.5 998877
set type 2 type/ratio 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
@ -36,142 +36,142 @@ pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -268.63677950571287
init_vdwl: -3524.467708131265
init_coul: -302.02867099328955
init_stress: ! |-
-1.0115766891336298e+03 -1.2088131753999489e+03 -8.2791874767348656e+02 -2.3899453277851464e+02 1.9901049958702231e+02 -6.5090424115686358e+02
-1.0677680011562386e+03 -6.1615943556624609e+02 -1.1905725617489425e+03 -1.7617473887006850e+02 -1.7857285218511987e+02 -4.5170589942510560e+02
init_forces: ! |2
1 -8.6436073169042203e+01 -2.4400814471028966e+01 1.0905778351740135e+02
2 -1.0912360851161381e+02 -1.7785390915789219e+02 -2.2174396944101937e+02
3 -1.7205686042941795e+02 1.8323463801374010e+02 1.3330073949860362e+01
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5 1.8037666038924445e+02 1.5258130212658664e+01 -8.1473951707266664e+01
6 1.3687016587487102e+02 -2.9993359047535205e+02 3.1610843762057812e+01
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8 -1.5098093043741406e+02 4.1651970160590970e+01 1.5340103366817354e+02
9 1.7340129928959293e+01 8.8054766076132950e+01 2.4310262794648661e+01
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64 1.0528416436964088e+02 1.1185676743727093e+02 7.6927706681792429e+01
run_vdwl: -3296.3468820327244
run_coul: -268.63661874354375
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63 6.9126087516350310e+01 2.4753540632189853e+01 -6.8251279263374286e+01
64 7.5813761812372633e+01 1.2796479366919257e+02 -5.4612837931889025e+01
run_vdwl: -3524.4640957298143
run_coul: -302.02896022824405
run_stress: ! |-
-1.0114879837664473e+03 -1.2087430287015966e+03 -8.2783958944769802e+02 -2.3908224870200783e+02 1.9895929948999779e+02 -6.5093393277361292e+02
-1.0678086159604027e+03 -6.1620656749535647e+02 -1.1906153739938306e+03 -1.7617109472932708e+02 -1.7857773773097585e+02 -4.5169485167493195e+02
run_forces: ! |2
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2 -1.0912275665241053e+02 -1.7786252590616218e+02 -2.2173930761917526e+02
3 -1.7205763157578019e+02 1.8323288100722453e+02 1.3329429976402201e+01
4 3.5076762638460409e+01 -5.4659870228622246e+01 8.8949923949362500e+01
5 1.8037851727311079e+02 1.5258819157296621e+01 -8.1471824505046186e+01
6 1.3693758232722558e+02 -2.9996076554788232e+02 3.1544103577304767e+01
7 -5.3040940882157734e+01 -1.2906590024224255e+02 -1.6365072194268137e+02
8 -1.5098199162393547e+02 4.1652246872814757e+01 1.5340185354669362e+02
9 1.7338937131206805e+01 8.8052623671376480e+01 2.4311464733168261e+01
10 8.3731216255426517e+01 1.4163544349001512e+02 1.2086773194932107e+02
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54 1.9889101907392639e+01 1.1514089230191617e+02 2.1269139330650734e+02
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58 8.0492196620158239e+01 -1.0419591141572728e+02 2.6806891754760034e+02
59 9.2411004115920647e+01 -5.4135175827278175e+01 -5.5622747906537299e+01
60 -9.1608544923073055e+01 1.8230848861644441e+02 -1.2723866663727966e+02
61 9.5327444014250529e-01 -2.6510578831570086e+01 -5.0649683499479599e+00
62 4.7811170825553390e+01 -2.0874556679482026e+01 -1.3364552038007898e+02
63 6.9125960676341720e+01 2.4754062628588279e+01 -6.8251054194541709e+01
64 7.5811425465168369e+01 1.2794306814554174e+02 -5.4642679206528861e+01
...

276
unittest/force-styles/tests/atomic-pair-reaxff.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 30 Jul 2021
lammps_version: 2 Apr 2025
tags: slow, unstable
date_generated: Mon Aug 23 20:32:03 2021
date_generated: Fri Apr 25 19:44:16 2025
epsilon: 2e-10
skip_tests:
prerequisites: ! |
@ -22,8 +22,8 @@ pre_commands: ! |
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 type/ratio 2 0.5 998877
set type 2 type/ratio 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
@ -36,142 +36,142 @@ pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -327.06551252279405
init_vdwl: -3524.467708131265
init_coul: -347.64664274403816
init_stress: ! |-
-1.0522112314759529e+03 -1.2629480788292253e+03 -8.6765541430727546e+02 -2.5149818635822436e+02 2.0624598409299585e+02 -6.4309968343216588e+02
-1.1051529177610175e+03 -6.9898054108727558e+02 -1.2354119890986140e+03 -1.8088602511205445e+02 -1.6771232489482543e+02 -4.4506735206412708e+02
init_forces: ! |2
1 -8.8484559491557576e+01 -2.5824737864578474e+01 1.0916228789487663e+02
2 -1.1227736122976231e+02 -1.8092349731667568e+02 -2.2420586526896210e+02
3 -1.7210817575849001e+02 1.8292439782308699e+02 1.3552618819720600e+01
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5 1.8144778146274754e+02 1.6797701000586258e+01 -8.1725507301126484e+01
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8 -1.5334883257588731e+02 4.0171483324130968e+01 1.5317461163041025e+02
9 1.8364155867633905e+01 8.1986572088188041e+01 2.8272397798080572e+01
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61 -3.3560907195792048e+01 -1.0076987083174087e+02 -7.4536106106935421e+01
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63 1.3294494001298756e+02 -1.2724568063770263e+02 -6.4886848316805384e+01
64 1.0738157273930983e+02 1.2062173788161350e+02 7.4541400611711396e+01
run_vdwl: -3296.346882377749
run_coul: -327.06539950739005
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2 -1.0096684921630010e+02 -1.1446632411858079e+02 2.7107768487143847e+01
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8 -8.9147833235527372e+01 -2.5164010033629589e+02 1.5630382929054508e+02
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run_vdwl: -3524.4640959547714
run_coul: -347.6469056590895
run_stress: ! |-
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run_forces: ! |2
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62 4.8013582816585995e+01 -2.2130955596579319e+01 -1.3288156575406396e+02
63 6.9406071621032808e+01 2.5581535425999185e+01 -6.8743205502411129e+01
64 7.7451429132741524e+01 1.3059935131137277e+02 -5.5603940263179993e+01
...

276
unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 30 Jul 2021
lammps_version: 2 Apr 2025
tags: slow, unstable
date_generated: Mon Aug 23 20:32:03 2021
date_generated: Fri Apr 25 19:44:17 2025
epsilon: 1e-11
skip_tests:
prerequisites: ! |
@ -22,8 +22,8 @@ pre_commands: ! |
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 type/ratio 2 0.5 998877
set type 2 type/ratio 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
@ -36,142 +36,142 @@ pair_coeff: ! |
* * ffield.reax.lg H C O
extract: ! ""
natoms: 64
init_vdwl: -2454.3149508399256
init_coul: -344.1380904917979
init_vdwl: -2496.1125481542695
init_coul: -368.6319568947483
init_stress: ! |2-
4.8195587070292204e+03 4.4865954368949615e+03 3.2679588293062939e+03 -1.8469678134590631e+03 7.6556385424846258e+02 -4.9517278307742424e+02
1.6869392467797309e+03 2.8301133922869371e+03 1.4880170784765373e+03 3.6646386308977796e+01 1.6609470513189149e+02 3.2809443028426597e+02
init_forces: ! |2
1 -1.9811664067580159e+02 -1.5618748554879568e+02 -1.0716617094919916e+02
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63 7.6073746968160677e+01 3.1305825710528662e+01 -9.3157490618910003e+01
64 -1.9685819879576993e+01 -8.1279780357037055e+01 2.0545752546275725e+01
...

272
unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: slow, unstable
date_generated: Fri Mar 18 22:29:51 2022
date_generated: Fri Apr 25 19:44:18 2025
epsilon: 2e-11
skip_tests:
prerequisites: ! |
@ -20,7 +20,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 type/ratio 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
@ -32,141 +32,141 @@ pair_coeff: ! |
extract: ! ""
natoms: 64
init_vdwl: -8975.381063460629
init_coul: 0.5928529868716559
init_coul: 0.6247056049568918
init_stress: ! |-
-1.1526162173764687e+03 -4.6218014500723211e+02 3.1954383274884714e+02 -2.2197591028227603e+03 3.4480244373669649e+02 -1.2644452447488172e+03
-1.1522003809498901e+03 -4.6289046577270688e+02 3.1962936291769955e+02 -2.2196074238560545e+03 3.4470387773772359e+02 -1.2645313903143790e+03
init_forces: ! |2
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64 -2.0021113303887074e+02 -1.1223202348830974e+02 3.0276216112541510e+02
run_vdwl: -8975.380420767826
run_coul: 0.5928530763135977
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run_vdwl: -8975.380279231855
run_coul: 0.6247057696351592
run_stress: ! |-
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run_forces: ! |2
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...

276
unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: slow, unstable, noWindows
date_generated: Fri Mar 18 22:17:41 2022
date_generated: Fri Apr 25 19:44:19 2025
epsilon: 1e-12
skip_tests:
prerequisites: ! |
@ -23,8 +23,8 @@ pre_commands: ! |
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 type/ratio 2 0.5 998877
set type 2 type/ratio 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
@ -37,142 +37,142 @@ pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3248.7357862540734
init_coul: -327.0655125227951
init_vdwl: -3462.1619265333566
init_coul: -347.646642744037
init_stress: ! |-
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init_forces: ! |2
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63 6.9406071564752736e+01 2.5581535338260785e+01 -6.8743205584880343e+01
64 7.6303354908211602e+01 1.2926893231393868e+02 -5.3945572382871710e+01
...

276
unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 2 Apr 2025
tags: slow, unstable, noWindows
date_generated: Fri Mar 18 22:17:41 2022
date_generated: Fri Apr 25 19:44:19 2025
epsilon: 1e-10
skip_tests:
prerequisites: ! |
@ -23,8 +23,8 @@ pre_commands: ! |
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 type/ratio 2 0.5 998877
set type 2 type/ratio 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
@ -37,142 +37,142 @@ pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506626616
init_coul: -327.0655125227951
init_vdwl: -3524.4677081314376
init_coul: -347.646642744037
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -3296.346882377935
run_coul: -327.0653995073889
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run_vdwl: -3524.464095954964
run_coul: -347.6469056590888
run_stress: ! |-
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run_forces: ! |2
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...

262
unittest/force-styles/tests/kspace-scafacos_direct.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 28 Jul 2021
date_generated: Thu Jul 29 13:45:54 2021
lammps_version: 2 Apr 2025
date_generated: Fri Apr 25 19:54:58 2025
epsilon: 7.5e-14
skip_tests: extract gpu intel omp opt single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -39,137 +39,137 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
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...

262
unittest/force-styles/tests/kspace-scafacos_ewald.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 28 Jul 2021
date_generated: Thu Jul 29 13:45:55 2021
lammps_version: 2 Apr 2025
date_generated: Fri Apr 25 19:54:59 2025
epsilon: 7.5e-14
skip_tests: extract gpu intel omp opt single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -39,137 +39,137 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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...

262
unittest/force-styles/tests/kspace-scafacos_fmm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 28 Jul 2021
date_generated: Thu Jul 29 13:59:36 2021
lammps_version: 2 Apr 2025
date_generated: Fri Apr 25 19:54:59 2025
epsilon: 7.5e-14
skip_tests: extract gpu intel omp opt single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -40,137 +40,137 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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18 1.4527852504972138e+01 1.1431892834689473e+01 2.9546046636210548e+00
19 4.1103051361258736e+00 4.7931559619486039e+00 2.9359247018981338e+00
20 3.7490504279619152e+00 1.1240141764619574e+01 3.5022143440280284e-01
21 4.6792878751421414e+00 1.7437978274317071e+01 3.9501167691174479e+00
22 2.8931353740453486e-01 1.4336300526524656e+01 4.6151428746571552e+00
23 1.2192591818130914e+01 1.7241001930993480e+01 9.5587819894779713e+00
24 1.0895337737198268e+01 2.3969910691403332e+01 4.9195544568268632e+00
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29 9.4551412207701109e+00 8.4780769507432705e+00 1.6699666678468059e+00
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33 1.4162640181722500e+01 1.5181293661370063e+01 7.3672813790850586e+00
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39 5.6927220753079242e+00 2.5903629577503025e+00 1.3336439965589250e+01
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48 1.3360811868696779e+01 4.6376961995144006e+00 8.0633260229781758e+00
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50 1.3550790897855681e+01 1.1297967676592275e+01 1.0035436005593128e+01
51 1.1347296318158177e+01 1.4352529714361703e+01 2.5339252480707597e+01
52 6.6168938544497919e+00 2.2517294265893874e+01 1.3669526540091804e+01
53 -8.0799271726069366e-01 1.2273403034380680e+01 5.5189964771917017e+00
54 1.6522271976730774e+00 2.4859882526534633e+01 2.5088259704620551e+01
55 6.6599671543284584e+00 9.7921053344185438e+00 1.3262494599330525e+01
56 1.3486474651973131e+01 2.2952288567928587e+01 1.6686625987114645e+01
57 1.6922264762741296e+01 1.4536131712917868e+01 1.3708486210764963e+01
58 8.6396455321068899e+00 1.0948030438159838e+01 1.1020929348032071e+01
59 1.9992994727894221e+01 1.6384409464583122e+01 2.2211428448933269e+01
60 1.0776118837369976e+01 1.0448011302703822e+01 7.2741757610491913e+00
61 9.3250305648893423e+00 1.1942619550306999e+01 1.0452024141195237e+01
62 9.4131521767964852e+00 1.2542579132010079e+01 1.2981302629838668e+01
63 1.1525456389481072e+01 1.0665088142388250e+01 1.3330928195872032e+01
64 1.2368827005358483e+01 1.2672236643121842e+01 9.1811306975964726e+00
...

262
unittest/force-styles/tests/kspace-scafacos_fmm_tuned.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 28 Jul 2021
date_generated: Thu Jul 29 13:50:59 2021
lammps_version: 2 Apr 2025
date_generated: Fri Apr 25 19:55:00 2025
epsilon: 7.5e-14
skip_tests: extract gpu intel omp opt single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -41,137 +41,137 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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2 1.5449500445625777e+01 3.9807925711395882e+00 3.8451554469155158e+00
3 3.7922392638729674e+00 8.3276903399611857e-01 3.4558923758723239e+00
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7 4.4364253542789553e+00 1.8829999380617202e+00 4.3927130682638200e+00
8 8.9995014275062033e+00 1.0319344496761227e+01 3.1326023537694150e+00
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64 1.2368132920942340e+01 1.2670792695031947e+01 9.1806994893753533e+00
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
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...

262
unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 28 Jul 2021
date_generated: Thu Jul 29 13:45:55 2021
lammps_version: 2 Apr 2025
date_generated: Fri Apr 25 19:55:01 2025
epsilon: 7.5e-14
skip_tests: extract gpu intel omp opt single
prerequisites: ! |
@ -21,7 +21,7 @@ pre_commands: ! |
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 type/ratio 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
@ -39,137 +39,137 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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...

2
unittest/python/python-numpy.py
View File

@ -153,7 +153,7 @@ class PythonNumpy(unittest.TestCase):
self.assertEqual(values[0,0], 0.5)
self.assertEqual(values[0,3], -0.5)
self.assertEqual(values[1,0], 1.5)
self.assertEqual(values[1,3], 1.5)
self.assertEqual(values[1,3], -1.5)
def testExtractAtom(self):
self.lmp.command("units lj")