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Merge branch 'master' into multi-comm-tiled

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This commit is contained in:
Axel Kohlmeyer
2020-08-03 22:37:23 -04:00
parent ea900b3482 6576c4cbf3
commit f4aede49dc
67 changed files with 3059 additions and 496 deletions
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17
unittest/force-styles/CMakeLists.txt
View File

@ -5,6 +5,23 @@ if(NOT YAML_FOUND)
return()
endif()
if(CMAKE_VERSION VERSION_LESS 3.12)
# adjust so we find Python 3 versions before Python 2 on old systems with old CMake
set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5)
find_package(PythonInterp) # Deprecated since version 3.12
if(PYTHONINTERP_FOUND)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif()
else()
find_package(Python COMPONENTS Interpreter)
endif()
if (Python_EXECUTABLE)
add_custom_target(check-tests
${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/check_tests.py
-s ${LAMMPS_SOURCE_DIR} -t ${CMAKE_CURRENT_SOURCE_DIR}/tests
COMMENT "Check completeness of force style tests")
endif()
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})

184
unittest/force-styles/check_tests.py Executable file
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@ -0,0 +1,184 @@
#!/usr/bin/env python3
import os, re, sys
from glob import glob
from argparse import ArgumentParser
parser = ArgumentParser(prog='check_tests.py',
description="Check force tests for completeness")
parser.add_argument("-v", "--verbose",
action='store_true',
help="Enable verbose output")
parser.add_argument("-t", "--tests",
help="Path to LAMMPS test YAML format input files")
parser.add_argument("-s", "--src",
help="Path to LAMMPS sources")
args = parser.parse_args()
verbose = args.verbose
src_dir = args.src
tests_dir = args.tests
LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
if not src_dir:
src_dir = os.path.join(LAMMPS_DIR , 'src')
if not tests_dir:
tests_dir = os.path.join(LAMMPS_DIR, 'unittest', 'force-styles', 'tests')
try:
src_dir = os.path.abspath(os.path.expanduser(src_dir))
tests_dir = os.path.abspath(os.path.expanduser(tests_dir))
except:
parser.print_help()
sys.exit(1)
if not os.path.isdir(src_dir):
sys.exit(f"LAMMPS source path {src_dir} does not exist")
if not os.path.isdir(tests_dir):
sys.exit(f"LAMMPS test inputs path {tests_dir} does not exist")
headers = glob(os.path.join(src_dir, '*', '*.h'))
headers += glob(os.path.join(src_dir, '*.h'))
angle = {}
bond = {}
compute = {}
dihedral = {}
dump = {}
fix = {}
improper = {}
kspace = {}
pair = {}
style_pattern = re.compile("(.+)Style\((.+),(.+)\)")
gpu = re.compile("(.+)/gpu$")
intel = re.compile("(.+)/intel$")
kokkos = re.compile("(.+)/kk$")
kokkos_skip = re.compile("(.+)/kk/(host|device)$")
omp = re.compile("(.+)/omp$")
opt = re.compile("(.+)/opt$")
removed = re.compile("(.*)Deprecated$")
def register_style(styles, name, info):
if name in styles:
styles[name]['gpu'] += info['gpu']
styles[name]['intel'] += info['intel']
styles[name]['kokkos'] += info['kokkos']
styles[name]['omp'] += info['omp']
styles[name]['opt'] += info['opt']
styles[name]['removed'] += info['removed']
else:
styles[name] = info
print("Parsing style names from C++ tree in: ", src_dir)
for header in headers:
if verbose: print("Checking ", header)
with open(header) as f:
for line in f:
matches = style_pattern.findall(line)
for m in matches:
# skip over internal styles w/o explicit documentation
style = m[1]
if style.isupper():
continue
# detect, process, and flag suffix styles:
info = { 'kokkos': 0, 'gpu': 0, 'intel': 0, \
'omp': 0, 'opt': 0, 'removed': 0 }
suffix = kokkos_skip.match(style)
if suffix:
continue
suffix = gpu.match(style)
if suffix:
style = suffix.groups()[0]
info['gpu'] = 1
suffix = intel.match(style)
if suffix:
style = suffix.groups()[0]
info['intel'] = 1
suffix = kokkos.match(style)
if suffix:
style = suffix.groups()[0]
info['kokkos'] = 1
suffix = omp.match(style)
if suffix:
style = suffix.groups()[0]
info['omp'] = 1
suffix = opt.match(style)
if suffix:
style = suffix.groups()[0]
info['opt'] = 1
deprecated = removed.match(m[2])
if deprecated:
info['removed'] = 1
# register style and suffix flags
if m[0] == 'Angle':
register_style(angle,style,info)
elif m[0] == 'Bond':
register_style(bond,style,info)
elif m[0] == 'Dihedral':
register_style(dihedral,style,info)
elif m[0] == 'Improper':
register_style(improper,style,info)
elif m[0] == 'KSpace':
register_style(kspace,style,info)
elif m[0] == 'Pair':
register_style(pair,style,info)
def check_tests(name,styles,yaml,search,skip=()):
yaml_files = glob(os.path.join(tests_dir, yaml))
tests = set()
missing = set()
search_pattern = re.compile(search)
for y in yaml_files:
if verbose: print("Checking: ",y)
with open(y) as f:
for line in f:
matches = search_pattern.findall(line)
for m in matches:
if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
for s in m[0].split():
if s in styles:
tests.add(s)
else:
tests.add(m[1])
for s in styles:
# known undocumented aliases we need to skip
if s in skip: continue
if not s in tests:
if not styles[s]['removed']:
if verbose: print("No test for %s style %s" % (name,s))
missing.add(s)
num_missing = len(missing)
total = len(styles)
num_tests = total - num_missing
print(f"\nTests available for {name} styles: {num_tests} of {total}")
print("No tests for: ", list(missing))
return num_missing
counter = 0
counter += check_tests('pair',pair,'*-pair-*.yaml',
'.*pair_style:\s*((\S+).*)?',skip=('meam','lj/sf'))
counter += check_tests('bond',bond,'bond-*.yaml',
'.*bond_style:\s*((\S+).*)?')
counter += check_tests('angle',angle,'angle-*.yaml',
'.*angle_style:\s*((\S+).*)?')
counter += check_tests('dihedral',dihedral,'dihedral-*.yaml',
'.*dihedral_style:\s*((\S+).*)?')
counter += check_tests('improper',improper,'improper-*.yaml',
'.*improper_style:\s*((\S+).*)?')
counter += check_tests('kspace',kspace,'kspace-*.yaml',
'.*kspace_style\s*((\S+).*)?')
total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
print(f"\nTotal tests missing: {counter} of {total}")

89
unittest/force-styles/tests/atomic-pair-born.yaml Normal file
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@ -0,0 +1,89 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Jul 30 03:30:06 202
epsilon: 5e-13
prerequisites: ! |
pair born
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: born 8.0
pair_coeff: ! |
* * 6.08 0.317 2.340 24.18 11.51
extract: ! ""
natoms: 32
init_vdwl: 836.893711811487
init_coul: 0
init_stress: ! |2-
2.1907762159508770e+03 2.1533146615415390e+03 2.1384803888060319e+03 3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01
init_forces: ! |2
1 6.1952278656609625e+00 1.6628887543469570e+01 2.3406241273969628e+00
2 -7.1498478250272974e+00 -1.9650729468423989e+01 1.3392331597463706e+01
3 -8.4302759991532952e+00 4.5935465074977714e+01 -1.1339628764311961e+01
4 6.6013347699419995e+00 -2.2770126898611998e+00 -1.4793531675390774e+01
5 8.8132464681297229e+00 3.2091565756514420e+01 1.0510805603350610e+01
6 1.0484038408463748e+01 9.4085458810652689e+00 -1.1561120732403498e+00
7 -1.4142880457618997e+01 2.1179702223374814e+01 -1.6277650983857441e+00
8 -1.6212550653790164e+01 -1.5776737518534750e+01 8.2546279217585035e+00
9 2.2842749772666266e+00 -1.5405998927734670e+01 -6.1169286615136649e+00
10 -5.6088561559285921e+00 -2.9980200955395699e+01 -2.8361114533155039e+01
11 -1.0796936404967482e+01 -1.4085775254255909e+01 1.0322820000470387e+01
12 4.9935473695250936e+00 -2.0508984017848242e+01 -3.9212800338387188e-01
13 -3.8342965060925644e+00 5.8453344255223003e+00 -1.1781310586322938e+01
14 1.2960559403161112e+01 -5.7879190752621907e+00 1.6324972340830911e+01
15 -7.5631698457336611e+00 7.5962132139231553e+00 -7.5008652746855180e+00
16 2.7227909176641056e+01 -2.2159697717922022e+01 9.0018115646343890e+00
17 9.6743623705665449e+00 3.1763667293227797e+01 1.7437438229370321e+00
18 -3.3175129754412701e+01 -5.7620879906320663e+00 -1.6758037406277673e+01
19 -3.4363169461589663e+01 -1.6361294228706516e+01 9.5257528857146188e+00
20 6.3606452908246656e+00 4.8320683138296658e+00 -7.1004418004298362e+00
21 3.7194448979025765e+01 1.0842684015015067e+01 3.9593216918575974e-01
22 4.0813085193467058e-01 -2.1849731691352865e+01 -1.5393240154689587e+00
23 9.0194539312342243e+00 2.7646519773287814e+01 -1.8893395925821068e+01
24 2.7633552340313585e+01 2.1176334996344043e+01 1.9050374400981202e+01
25 1.8215010599705714e+01 7.8343723407555865e-01 -1.1516192459397450e+01
26 -9.6728258529328315e+00 -3.3921248222992517e+01 2.9174727715069260e+01
27 1.0237099691004113e+01 1.1774417628369038e+00 9.0059613217903767e-01
28 5.7207612737003188e+00 1.2091973176094161e+01 1.6885831883966489e+01
29 8.0920152886696819e+00 2.3976025150348377e+01 -1.0543989422319544e+00
30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01
32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
run_vdwl: 808.581991307929
run_coul: 0
run_stress: ! |2-
2.1352577876164714e+03 2.1048336346087822e+03 2.0866093207888316e+03 1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00
run_forces: ! |2
1 4.3996728759831116e+00 1.3617808952853350e+01 3.9365269387608910e+00
2 -5.8870109187129227e+00 -1.6653786974892565e+01 1.0458442718468866e+01
3 -2.5384607642764081e+00 2.7976453386304165e+01 -7.9538384346985778e+00
4 2.6011652570379979e+00 3.4444982822291809e-01 -1.4078044299688214e+01
5 6.2739400167978490e+00 2.3321353952206238e+01 9.8524679762955127e+00
6 9.7615972917437634e+00 9.8314066166309821e+00 9.1579317972042351e-01
7 -8.4994423410616129e+00 1.7133945132359301e+01 -2.1335415687539081e+00
8 -1.4401879593786829e+01 -1.0717410919398073e+01 6.2772265942246497e+00
9 2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00
10 5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01
11 -8.3438231201666824e+00 -1.1773385047512056e+01 8.0911869578298905e+00
12 5.6018202198927955e+00 -1.3190833667603776e+01 3.2425752936252150e-01
13 -5.1665403937031575e+00 3.8641569820964516e+00 -8.0278457568777704e+00
14 1.1059028830337486e+01 -3.5867141219142817e-01 8.3359673389637585e+00
15 -7.0225257033738311e+00 3.4315031664638429e+00 -5.9505539807290697e+00
16 1.5086691796848593e+01 -1.7105542466895855e+01 6.8923022058483863e+00
17 7.7552246185118392e+00 2.3712928096926632e+01 -1.1565629751691666e+00
18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01
19 -2.2914820778853272e+01 -9.2271207471412673e+00 6.1677237945523231e+00
20 6.5866441066676380e+00 6.2266458578595580e+00 -6.7918108679194686e+00
21 2.5378769975471076e+01 6.5502175694342872e+00 2.7113928300966954e+00
22 1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00
23 3.9177677709068743e+00 1.6640247776368867e+01 -1.5217886244976798e+01
24 1.6292888686152281e+01 1.6539457853286358e+01 1.3246494291709737e+01
25 1.2399183978889422e+01 2.2450939828300065e+00 -8.4542270100046313e+00
26 -5.5487323330521612e+00 -2.0228255850187249e+01 1.8528693239502584e+01
27 7.5279483917695700e+00 -3.0072122179470506e+00 6.9304022265424459e-01
28 -3.8508457491974468e-01 9.5889969664907753e+00 1.3098728886480401e+01
29 5.7371217847825058e+00 1.5830079463104170e+01 -9.7700534543667272e-01
30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01
31 -3.9192345419264893e+00 -2.1509286285601934e+01 1.3203747851309895e+01
32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00
...

99
unittest/force-styles/tests/mol-pair-beck.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 06:07:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair beck
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: beck 8.0
pair_coeff: ! |
1 1 373819.598904137 28.2055530290112 2.54311150773344 6.45119303700108 1.00000009333875e-08
1 2 188732.867506666 1.58535069063336 1.80358763111607 9.22323106962691 1.00000503923374e-08
1 3 372929.117857172 62.5861808655412 2.89012293867672 5.65785853622366 1.00000008354245e-08
1 4 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
1 5 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
2 2 159049.022501004 0.00299336324397673 0.275490844625076 16.6523193856799 0.000241724498519473
2 3 187701.2954677 4.86307856902706 2.14815357618356 7.68261383618445 1e-08
2 4 218203.981020928 0.000517174660531575 0.734503042998842 34.4348522827006 0.0467412026179555
2 5 162661.754085342 3.63344256996623 2.09887538642021 7.87041640419657 1e-08
3 3 372527.864673419 126.509975185435 3.23969692979246 5.03860977983238 1.00000000000002e-08
3 4 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
3 5 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
4 4 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
4 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
5 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
extract: ! ""
natoms: 29
init_vdwl: 1878.87161628876
init_coul: 0
init_stress: ! |2-
3.9653395125210380e+02 4.0062392946132519e+02 6.5568989225726875e+02 -8.0274562500806340e+01 3.9101921977574932e+01 7.1424156350717041e+01
init_forces: ! |2
1 -5.7703646834698050e+00 5.3626172016870179e+01 6.8152387910710914e+01
2 3.2972883693554330e+01 2.7127338328953833e+01 -3.8807136567427719e+01
3 -2.7273505400223168e+01 -7.2478167792380944e+01 -2.8527510980666975e+01
4 -4.9898744257936931e+00 1.3271467298677848e+00 -3.5510969654421602e+00
5 -1.5648384097328307e+00 -2.5866799631089283e+00 7.2863838365040516e+00
6 -1.0509259404578629e+02 1.1445164975905497e+02 1.0101045574187836e+02
7 1.5802128298862650e+00 -3.2718969508533746e+01 -1.9014163535575057e+02
8 5.7381466679820239e+00 -9.5410413525412299e+00 4.9716540758835414e+01
9 1.4669628559561360e+01 1.5815629392761036e+01 6.4943029721503763e+01
10 7.2006072426160827e+01 -9.1181261471408064e+01 -2.6140930226507500e+01
11 -1.4254674931905045e+00 -3.6089051348772632e+00 -5.8874523413127919e+00
12 1.0370765843460225e+01 5.0880988911406568e+00 -4.4200327934790868e+00
13 5.2427725845253743e+00 -2.0797738254017344e+00 -9.5513881936631739e-02
14 -2.1585074775692910e+00 4.3694340284035832e-01 -5.5704491820766906e+00
15 -1.2710262081503493e-01 5.4608359993916062e+00 1.9363789742460555e+00
16 5.9266979438329479e+01 -4.5770631987062039e+01 -1.3469774569542506e+02
17 -5.3413316791000994e+01 3.6656719829847511e+01 1.4477990252599034e+02
18 -1.7286218526144932e-02 -3.1312817534938031e-02 2.8728876117982739e-02
19 -1.1418071473805484e-04 -7.4501117461350460e-04 2.0218942927258910e-03
20 -7.3114347573910866e-04 -8.4754152456110760e-04 6.2725822118262344e-04
21 -1.5041197012152466e+01 -1.7705538542232574e+01 5.0462229892412417e+01
22 -2.4299946569509171e+01 -5.8884958731428503e+00 -3.8123664488777571e+01
23 3.9330609003637541e+01 2.3606202438282068e+01 -1.2327299051707064e+01
24 9.4525747555402901e+00 -4.6443137746060543e+01 2.5696248674091098e+01
25 -3.3871891666174648e+01 5.4509030941351639e+00 -2.8477988659242413e+01
26 2.4407663679789692e+01 4.0980536518832679e+01 2.7585614335790378e+00
27 9.4354114467686365e+00 -5.0365804752932377e+01 1.8995723437358020e+01
28 -3.8516188448751151e+01 1.6552971779437446e+01 -2.6060734296883002e+01
29 2.9089205657689586e+01 3.3820165138501068e+01 7.0599695508939604e+00
run_vdwl: 1428.78447161318
run_coul: 0
run_stress: ! |2-
3.3133682607050150e+02 3.4060217164649231e+02 4.8454706072210047e+02 -7.9080499174653568e+01 3.3297144014338656e+01 5.7256788667282045e+01
run_forces: ! |2
1 -5.4915214039797142e-02 4.7086906901310535e+01 5.0231826339113674e+01
2 2.2274719163120999e+01 1.8191762273734572e+01 -2.5842857844720946e+01
3 -2.5724706716649820e+01 -5.4516330784364939e+01 -2.1349575519597128e+01
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5 -1.3807514198090951e+00 -2.2642849464423214e+00 6.7171018714111499e+00
6 -8.2592245387210966e+01 8.6983321760869828e+01 5.1323806931583903e+01
7 2.6798260757118104e+00 -2.3257244891331066e+01 -1.2266876330179147e+02
8 2.8150470064615405e+00 -4.3854243250382128e+00 4.6001621319998151e+01
9 1.0520851092946350e+01 1.0964067003857657e+01 4.5714683550670443e+01
10 5.8452770129703808e+01 -7.5387199282213828e+01 -2.4288657357568539e+01
11 -1.4986298700899252e+00 -3.3352660085872596e+00 -5.6314918332399992e+00
12 9.8819646623067161e+00 5.1023420678048312e+00 -4.9660765642879339e+00
13 4.9179046317794812e+00 -1.8634394522142279e+00 -7.3042165642329501e-02
14 -1.8942700959688847e+00 3.0617940045016334e-01 -4.8353794582874929e+00
15 -2.4550986071028169e-01 5.3431376753470570e+00 2.0111048989137132e+00
16 4.2373583844505298e+01 -3.5222126513219578e+01 -8.6552973189535123e+01
17 -3.5750086677468587e+01 2.4946889921492776e+01 9.7643619235526245e+01
18 -1.7159699819334771e-02 -3.1037092481215882e-02 2.8549213202403705e-02
19 -1.5013130414091906e-04 -7.7689283191413063e-04 2.0462361782961538e-03
20 -6.6913370393377079e-04 -7.8647498130642772e-04 6.0497538867195823e-04
21 -1.1365861419117126e+01 -1.2452736193977278e+01 3.7513739649609704e+01
22 -1.8376119645570274e+01 -4.6868518041054497e+00 -2.8327749791858562e+01
23 2.9731217125165866e+01 1.7152023756388417e+01 -9.1744585972541195e+00
24 9.6735461503659703e+00 -3.6675052680872092e+01 2.1693999493848398e+01
25 -2.8659710803514926e+01 4.3071613853577304e+00 -2.4297537006831149e+01
26 1.8974293551121786e+01 3.2356135651292043e+01 2.5800325028055706e+00
27 7.0065261991212431e+00 -3.7876324803641708e+01 1.3308628350888517e+01
28 -2.8378706931610381e+01 1.2353475951627091e+01 -1.8910569302499486e+01
29 2.1380572865116122e+01 2.5530170357525673e+01 5.5969489086824842e+00
...

98
unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 16:17:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/dsf
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/dsf 0.25 8.0
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
1 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: ! ""
natoms: 29
init_vdwl: 225.01325775005
init_coul: -116.262182085427
init_stress: ! |2-
4.6548476353031594e+02 4.5051121181207020e+02 7.8830780607527242e+02 -1.0070292272125850e+02 3.7932502866866969e+01 1.0553864562325985e+02
init_forces: ! |2
1 -4.4641074718374796e+00 6.5654664922425383e+01 8.4289201975265982e+01
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
4 -5.4326075691646452e+00 1.4750070332641836e+00 -4.1453377417337594e+00
5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00
6 -1.3458475468447563e+02 1.4573608496561206e+02 1.3350063946264041e+02
7 3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
8 7.7977506904524754e+00 -8.5382231680036949e+00 6.6109004772120187e+01
9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
12 1.4309767269332680e+01 5.0245809380075501e+00 -3.2735260664726580e+00
13 5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
14 -3.4645291929560251e+00 9.0208906948568557e-01 -6.1598725549849496e+00
15 1.6497973196839805e-01 5.7610138437210674e+00 1.0388423002469940e+00
16 7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
17 -7.2047911016472369e+01 5.3986247830551847e+01 1.8071845329505265e+02
18 5.4865434693949500e-01 5.4795093909080101e+00 -8.4742180617754297e+00
19 1.9220633751034331e+00 -1.0885665726844067e+00 5.9236082764536580e+00
20 -2.9954564482234325e+00 -4.2803216032204601e+00 4.4747365104553127e+00
21 -1.6525887219216475e+01 -1.6791180321860896e+01 5.2088959037553678e+01
22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
23 4.3840858038837126e+01 2.5199748035048120e+01 -1.1304867969464665e+01
24 9.7024935924746742e+00 -4.6652912712429462e+01 2.5828050400755373e+01
25 -3.8034229076586556e+01 3.3184478584168566e+00 -3.1022383460045887e+01
26 2.7759257897664870e+01 4.3090577628647004e+01 4.5508599095678770e+00
27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01
28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01
29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00
run_vdwl: 158.434782247931
run_coul: -114.493744545081
run_stress: ! |2-
3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01
run_forces: ! |2
1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01
2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00
5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00
6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01
7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01
9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00
13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00
15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00
16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02
18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00
19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00
20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00
21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01
22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00
24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01
25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01
26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00
27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01
28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01
29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00
...

104
unittest/force-styles/tests/mol-pair-born_coul_long.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:16:19 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair born/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: born/coul/long 8.0
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
1 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
init_vdwl: 225.01325775005
init_coul: 225.821815126925
init_stress: ! |2-
4.6612525076705970e+02 4.5192049348160413e+02 7.9054312633573579e+02 -1.0129685292097305e+02 3.7655412818406774e+01 1.0478181291601616e+02
init_forces: ! |2
1 -4.2744108696657284e+00 6.5642054220174600e+01 8.4068009807453279e+01
2 4.0209522738991524e+01 3.0391856867047554e+01 -4.8931501726018531e+01
3 -3.3540726727201140e+01 -9.0449991379969646e+01 -3.5301558961902948e+01
4 -5.4885785516674979e+00 1.4626410325625918e+00 -4.0890601577514216e+00
5 -2.2350694244866340e+00 -2.1239955108357229e+00 7.8825539289387105e+00
6 -1.3482330132644344e+02 1.4551263245490924e+02 1.3402989973949579e+02
7 3.2821840108461391e+00 -4.2934247997881961e+01 -2.4388195408927425e+02
8 7.8570446396925950e+00 -8.2133354808482881e+00 6.5769503711676535e+01
9 1.9839975225527176e+01 1.3822693055199764e+01 8.2044384466659267e+01
10 9.3004047787970450e+01 -1.1568985557673800e+02 -3.3734439422949272e+01
11 -2.4562223670903149e+00 -2.9027350576449842e+00 -6.9791139670583542e+00
12 1.4141624811437495e+01 5.2480395572860976e+00 -3.4118151593075097e+00
13 5.5944695575403918e+00 -2.2564544265065911e+00 -2.8118827955857439e-01
14 -3.3931143022076142e+00 8.3034748750308529e-01 -6.1327528170362529e+00
15 2.1513231264984170e-01 5.7084754154484214e+00 1.0852103600963141e+00
16 7.5247045252500030e+01 -5.8376865855933296e+01 -1.7489363552152381e+02
17 -7.2022974087191926e+01 5.4112668733461028e+01 1.8109983873628573e+02
18 3.5544895988910530e-01 4.7679027784675689e+00 -7.8535469573407681e+00
19 1.9896275190907127e+00 -7.2221980303425570e-01 5.5228414587297143e+00
20 -2.9131810081491945e+00 -3.9874699319589832e+00 4.1258384099958381e+00
21 -1.6536109476873264e+01 -1.7262815582954772e+01 5.2560362014878798e+01
22 -2.7766837293068246e+01 -7.7369146407508609e+00 -4.0489966668197241e+01
23 4.3884324282162424e+01 2.5418121543685544e+01 -1.1563355106794365e+01
24 9.7879250792814165e+00 -4.7514640949588845e+01 2.6203562251670416e+01
25 -3.8118664793017828e+01 3.6915814138403089e+00 -3.1203282882257977e+01
26 2.7765720379168265e+01 4.3564020156664597e+01 4.3785200934507502e+00
27 9.7332846217867477e+00 -5.1358714846286986e+01 1.9618771137954440e+01
28 -4.2804238729856415e+01 1.6023907654535410e+01 -2.8346190173060055e+01
29 3.3466051778384887e+01 3.5333314670147345e+01 8.7040657727458015e+00
run_vdwl: 158.335900653961
run_coul: 227.519481819007
run_stress: ! |2-
3.6506602865392705e+02 3.5585428642457043e+02 5.1680848895408769e+02 -9.2985899169663199e+01 3.2903363837288396e+01 7.6473482635305103e+01
run_forces: ! |2
1 3.4740172617853893e+00 5.4427033324580684e+01 5.7644048187576466e+01
2 2.4668392407879004e+01 1.7380373624357460e+01 -3.0485716215327244e+01
3 -3.0671694156204694e+01 -6.2331978604378747e+01 -2.4103728438777690e+01
4 -5.2737304109033136e+00 1.5284950793734031e+00 -3.9921020549772610e+00
5 -2.0255504833066849e+00 -1.7100714676635147e+00 7.2330108241256656e+00
6 -9.7881003717091190e+01 9.9614229288208861e+01 5.2490654156474861e+01
7 4.2990290258145141e+00 -2.6421621905184072e+01 -1.3451140515447671e+02
8 4.2808123463930654e+00 -1.4375940794230757e+00 5.7456664036334345e+01
9 1.3778430151101199e+01 6.0184722609919223e+00 5.3704099643714095e+01
10 6.9397552620698804e+01 -8.8421946595841248e+01 -2.9728905442422285e+01
11 -2.6530111571763122e+00 -2.6254018596334130e+00 -6.9016422340163635e+00
12 1.3488997362465982e+01 5.3096601150880707e+00 -3.9760994457769940e+00
13 5.2476610279725389e+00 -2.0217249662705470e+00 -2.9021868581776433e-01
14 -3.1782536776436952e+00 6.9912063047816420e-01 -5.2298939707220180e+00
15 5.1522494027486154e-02 5.5229847790669204e+00 1.1243205183142551e+00
16 4.7485119758688008e+01 -4.0801416705855239e+01 -9.5835977743002033e+01
17 -4.3156226701582234e+01 3.5026671569042200e+01 1.0362037405198822e+02
18 -2.8012973552465575e-01 4.4055401288274672e+00 -7.2872695683329436e+00
19 2.4157003450197561e+00 -4.9848024029387494e-01 5.6276528831835133e+00
20 -2.8096326399244522e+00 -3.8549902379653362e+00 3.5986613451324025e+00
21 -1.1657122861906318e+01 -1.0584977359194866e+01 3.5967701923811155e+01
22 -1.9631679798958608e+01 -5.8903274066726246e+00 -2.7738959603696525e+01
23 3.0820800484847599e+01 1.6933493022289102e+01 -7.6539257504549800e+00
24 9.5662786353806979e+00 -3.4566215520575597e+01 2.0565436064892801e+01
25 -3.0571269131120637e+01 2.3365486848985686e+00 -2.5139474053763223e+01
26 2.0369323073869168e+01 3.1959183261836142e+01 3.8804210831701780e+00
27 6.2843919087371987e+00 -3.5026306923410530e+01 1.2415954478371203e+01
28 -2.9249610449368891e+01 1.0572621478768298e+01 -1.8990193349027770e+01
29 2.3410886016031238e+01 2.4458626624555396e+01 6.5365125135026672e+00
...

104
unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:49:21 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair born/coul/long/cs
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: born/coul/long/cs 8.0
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"
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 225.01325774996
init_coul: 225.8219568135
init_stress: ! |2-
4.6612532882394908e+02 4.5192052917396808e+02 7.9054319074939190e+02 -1.0129681492289940e+02 3.7655430569637737e+01 1.0478181489333996e+02
init_forces: ! |2
1 -4.2744153188017648e+00 6.5642051070677638e+01 8.4068014756240260e+01
2 4.0209526531269645e+01 3.0391857354445044e+01 -4.8931506554487427e+01
3 -3.3540726632338320e+01 -9.0449991544925822e+01 -3.5301559135950264e+01
4 -5.4885787408098068e+00 1.4626413927392341e+00 -4.0890600610125682e+00
5 -2.2350695966401424e+00 -2.1239951778027737e+00 7.8825540186853154e+00
6 -1.3482330207865732e+02 1.4551263298471855e+02 1.3402990489578767e+02
7 3.2821849979891766e+00 -4.2934248423484533e+01 -2.4388195758491983e+02
8 7.8570413503775143e+00 -8.2133369078742398e+00 6.5769496000904411e+01
9 1.9839978057810491e+01 1.3822692554818181e+01 8.2044394226875383e+01
10 9.3004047979616047e+01 -1.1568985531607184e+02 -3.3734439871611798e+01
11 -2.4562222512540060e+00 -2.9027345404432436e+00 -6.9791136138665326e+00
12 1.4141625724043811e+01 5.2480396303432322e+00 -3.4118158253139437e+00
13 5.5944699278534591e+00 -2.2564552022446098e+00 -2.8118792059651726e-01
14 -3.3931141755344263e+00 8.3034702596014509e-01 -6.1327533932015559e+00
15 2.1513296036434645e-01 5.7084757006500695e+00 1.0852106975097289e+00
16 7.5247046243848146e+01 -5.8376865988123932e+01 -1.7489363906279294e+02
17 -7.2022976611103033e+01 5.4112672869477464e+01 1.8109983931571733e+02
18 3.5544746754291545e-01 4.7678958829916631e+00 -7.8535240508460191e+00
19 1.9896173789519522e+00 -7.2222581268550656e-01 5.5228276908304466e+00
20 -2.9131690254207827e+00 -3.9874571032635773e+00 4.1258289046695102e+00
21 -1.6536116750764815e+01 -1.7262823401446724e+01 5.2560386566105045e+01
22 -2.7766846901367295e+01 -7.7369168761756697e+00 -4.0489984380339102e+01
23 4.3884341189773366e+01 2.5418131724326450e+01 -1.1563361971716731e+01
24 9.7879299356896023e+00 -4.7514662747761378e+01 2.6203574081609510e+01
25 -3.8118679084288594e+01 3.6915851014275303e+00 -3.1203295256578755e+01
26 2.7765730082012016e+01 4.3564038523771224e+01 4.3785206667293091e+00
27 9.7332883747350500e+00 -5.1358738729048369e+01 1.9618779775225427e+01
28 -4.2804254672220495e+01 1.6023915870224371e+01 -2.8346201341747282e+01
29 3.3466063637323181e+01 3.5333330084781451e+01 8.7040684280919933e+00
run_vdwl: 158.335895231339
run_coul: 227.519590946073
run_stress: ! |2-
3.6506607872257132e+02 3.5585430695764273e+02 5.1680852475657628e+02 -9.2985872714206963e+01 3.2903372377353364e+01 7.6473485678822016e+01
run_forces: ! |2
1 3.4740152238342286e+00 5.4427032771462358e+01 5.7644050607261228e+01
2 2.4668393756802750e+01 1.7380371975594773e+01 -3.0485718210267223e+01
3 -3.0671694157343136e+01 -6.2331978911443215e+01 -2.4103728734957379e+01
4 -5.2737305972572290e+00 1.5284954213200210e+00 -3.9921019590551707e+00
5 -2.0255506489873780e+00 -1.7100711516331435e+00 7.2330108890907381e+00
6 -9.7881004390331213e+01 9.9614229340002908e+01 5.2490655374387138e+01
7 4.2990300026077959e+00 -2.6421621698995040e+01 -1.3451140443000605e+02
8 4.2808105473872988e+00 -1.4375943632156429e+00 5.7456661936974498e+01
9 1.3778431584771887e+01 6.0184702204278206e+00 5.3704103191084705e+01
10 6.9397552877966916e+01 -8.8421946235350703e+01 -2.9728905734571811e+01
11 -2.6530109984444792e+00 -2.6254014415901397e+00 -6.9016419112800671e+00
12 1.3488998124085498e+01 5.3096602787229177e+00 -3.9761002122411222e+00
13 5.2476613430945909e+00 -2.0217257375416988e+00 -2.9021832816849991e-01
14 -3.1782535244317880e+00 6.9912015288061879e-01 -5.2298944524058166e+00
15 5.1523123182285455e-02 5.5229850372892155e+00 1.1243208455267113e+00
16 4.7485119907805533e+01 -4.0801416340568281e+01 -9.5835978447194648e+01
17 -4.3156228306657582e+01 3.5026675166134119e+01 1.0362037180251906e+02
18 -2.8012897800988362e-01 4.4055353783012867e+00 -7.2872468427566126e+00
19 2.4156889918730302e+00 -4.9848725828795004e-01 5.6276381133609652e+00
20 -2.8096216871892175e+00 -3.8549785221452875e+00 3.5986530414095288e+00
21 -1.1657126871430725e+01 -1.0584981033486608e+01 3.5967715673523500e+01
22 -1.9631684014878374e+01 -5.8903283927395194e+00 -2.7738969060187113e+01
23 3.0820808736751285e+01 1.6933497811435625e+01 -7.6539300667680816e+00
24 9.5662821314537769e+00 -3.4566227662991835e+01 2.0565442898031403e+01
25 -3.0571276607412333e+01 2.3365514090736861e+00 -2.5139480816317924e+01
26 2.0369327324561425e+01 3.1959192933600814e+01 3.8804210385862645e+00
27 6.2843935073457615e+00 -3.5026320345857478e+01 1.2415958757322723e+01
28 -2.9249617779142788e+01 1.0572626231160866e+01 -1.8990198625607217e+01
29 2.3410891377992012e+01 2.4458634968439497e+01 6.5365136627063301e+00
...

104
unittest/force-styles/tests/mol-pair-born_coul_msm.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:17:29 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/msm
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
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
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 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
init_vdwl: 225.009623463391
init_coul: 114.131380823567
init_stress: ! |2-
4.6462918813446385e+02 4.4899642853749270e+02 7.8631555812755107e+02 -1.0022375678502866e+02 3.8087783960336296e+01 1.0611933533009946e+02
init_forces: ! |2
1 -4.6723261224668660e+00 6.5701645962102603e+01 8.4412589327695187e+01
2 4.0395442422812486e+01 3.0141607924568596e+01 -4.9169071035813957e+01
3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01
4 -5.3726052314941528e+00 1.4856907007116891e+00 -4.1900444408514659e+00
5 -2.1184692270616057e+00 -2.0517294329937981e+00 7.8248404545307251e+00
6 -1.3434686887227471e+02 1.4589993143586958e+02 1.3317608911480906e+02
7 2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02
8 7.6989933369348558e+00 -8.7777446495507263e+00 6.6292540139546105e+01
9 2.0040115867204552e+01 1.4119828793975080e+01 8.2000389230951342e+01
10 9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01
11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00
12 1.4462787741182396e+01 4.8670746269266143e+00 -3.2507550523105726e+00
13 5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01
14 -3.5242869843273863e+00 9.5162834714696631e-01 -6.1560476392546875e+00
15 1.1914633616965276e-01 5.7895660512190057e+00 1.0301278141889270e+00
16 7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02
17 -7.2053759563535166e+01 5.3840306817213474e+01 1.8041339619504487e+02
18 7.8956558407798627e-01 6.1014275840242931e+00 -8.9970202163964288e+00
19 1.8456876917207437e+00 -1.3991078906125181e+00 6.2358620148659005e+00
20 -3.1293946770382166e+00 -4.5663074955207463e+00 4.7514600744934903e+00
21 -1.6406749515304256e+01 -1.6501420409899136e+01 5.1644386660251392e+01
22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01
23 4.3750260684569071e+01 2.5045875846617850e+01 -1.1097655938205337e+01
24 9.6389348571380502e+00 -4.5960755334976632e+01 2.5705344553332495e+01
25 -3.7946729268568383e+01 3.0655306989902984e+00 -3.0929646313763389e+01
26 2.7688882325387258e+01 4.2709307251291918e+01 4.5814320636962496e+00
27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01
28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01
29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00
run_vdwl: 158.517821228768
run_coul: 115.962240913696
run_stress: ! |2-
3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01
run_forces: ! |2
1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01
2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01
3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01
4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00
5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00
6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01
7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02
8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01
9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01
10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01
11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00
12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00
13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01
14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00
15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00
16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01
17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02
18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00
19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00
20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00
21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01
22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01
23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00
24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01
25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01
26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00
27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01
28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01
29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00
...

98
unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 16:19:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/wolf
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/wolf 0.25 8.0
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
1 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: ! ""
natoms: 29
init_vdwl: 225.01325775005
init_coul: -115.714526063965
init_stress: ! |2-
4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527208e+02 -1.0070292272125866e+02 3.7932502866866926e+01 1.0553864562325973e+02
init_forces: ! |2
1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00
5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00
6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02
7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
8 7.7977506904524718e+00 -8.5382231680036949e+00 6.6109004772120187e+01
9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
12 1.4309767269332688e+01 5.0245809380075492e+00 -3.2735260664726571e+00
13 5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01
14 -3.4645291929560260e+00 9.0208906948568501e-01 -6.1598725549849505e+00
15 1.6497973196839799e-01 5.7610138437210665e+00 1.0388423002469944e+00
16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02
18 5.4865434693948656e-01 5.4795093909080039e+00 -8.4742180617754261e+00
19 1.9220633751034335e+00 -1.0885665726844067e+00 5.9236082764536597e+00
20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00
21 -1.6525887219216504e+01 -1.6791180321860907e+01 5.2088959037553671e+01
22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+01
23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01
24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01
25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01
26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678690e+00
27 9.4540809516248174e+00 -5.0442863407123866e+01 1.9202978230103987e+01
28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01
29 3.3595845049033741e+01 3.4856379135410300e+01 8.9087361003241199e+00
run_vdwl: 158.434782247931
run_coul: -113.929272955805
run_stress: ! |2-
3.6457599858106312e+02 3.5447775569312563e+02 5.1484466370894995e+02 -9.2184537777848604e+01 3.3327026119666925e+01 7.7318576297238266e+01
run_forces: ! |2
1 3.3128565928816602e+00 5.4462232338907683e+01 5.7819825620081396e+01
2 2.4741711089801687e+01 1.7215897652018725e+01 -3.0619730806082039e+01
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
4 -5.2186950995461059e+00 1.5388493910159626e+00 -4.0518642704153480e+00
5 -1.9740472219907386e+00 -1.6710869413430216e+00 7.2060846542775741e+00
6 -9.7531884089785308e+01 9.9793556580413565e+01 5.2098481038771922e+01
7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
8 4.0961464557336074e+00 -1.6859216412227553e+00 5.7786048678057305e+01
9 1.3898962563226151e+01 6.1784815300352349e+00 5.3698406201380600e+01
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00
12 1.3657116374147842e+01 5.0998174536259020e+00 -3.8311422196898794e+00
13 5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
14 -3.2502839177058052e+00 7.6870953022794208e-01 -5.2552653229769231e+00
15 2.5381417765427787e-03 5.5670489097503548e+00 1.0731442832077978e+00
16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02
18 -7.8633626956627622e-02 5.1621863754062316e+00 -7.8408453675787255e+00
19 2.3491071350704971e+00 -8.8427683425378700e-01 5.9940920406682503e+00
20 -2.9045058075719230e+00 -4.1696098186895822e+00 3.9210010976007812e+00
21 -1.1670443819074549e+01 -1.0138720509131064e+01 3.5558210752504799e+01
22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
23 3.0835222734122745e+01 1.6748088264051574e+01 -7.4052523774694468e+00
24 9.4619363908432472e+00 -3.3810430721396251e+01 2.0200434023345355e+01
25 -3.0551295230862216e+01 1.9603242823861455e+00 -2.4994048576690645e+01
26 2.0444751175621047e+01 3.1599870621201791e+01 4.0782746097595632e+00
27 6.0377133407499528e+00 -3.4167133913114654e+01 1.2057831650379898e+01
28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01
29 2.3619323491389729e+01 2.4015398350159284e+01 6.7599228374505591e+00
...

3
unittest/force-styles/tests/mol-pair-buck.yaml
View File

@ -6,8 +6,7 @@ prerequisites: ! |
atom full
pair buck
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
post_commands: ! ""
input_file: in.fourmol
pair_style: buck 8.0
pair_coeff: ! |

98
unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:31:23 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: buck/coul/cut 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: -127.494586297384
init_stress: ! |2-
2.5863608558254202e+02 2.4421107389249406e+02 4.0362378648954996e+02 -5.5156272856721458e+01 2.2411618642204040e+01 4.9674518003116084e+01
init_forces: ! |2
1 -1.9215977039269518e+00 3.8327698006784210e+01 4.9178647900962069e+01
2 2.3937160866267181e+01 1.7263843971514429e+01 -2.9685232853760215e+01
3 -1.9538693288616706e+01 -5.0841729209436153e+01 -2.0136673637909158e+01
4 -4.1575236677226561e+00 1.1168092690685802e+00 -3.3059034128103928e+00
5 -1.7255024061427953e+00 -1.5152015129534349e+00 5.9998586059703740e+00
6 -6.9107156263963546e+01 7.3304363044491950e+01 6.3097434754883871e+01
7 -2.2064334536417901e-01 -2.0706085338768261e+01 -1.2599204546663641e+02
8 1.0597659596108002e+00 -2.2237214343256948e+00 3.7483135512349278e+01
9 1.2213188952062762e+01 5.5275926702617060e+00 4.7632535366850099e+01
10 4.8190006781180045e+01 -6.2437955326586511e+01 -1.8122589406926082e+01
11 -2.1741421418262483e+00 -1.8901993545135005e+00 -5.4589920250505424e+00
12 1.2063685859204098e+01 3.2668196360747177e+00 -2.4233659429129024e+00
13 4.0516864957559404e+00 -1.7710458211042985e+00 -8.9058024323245194e-02
14 -3.0496005256548986e+00 8.1468307315989685e-01 -4.7071607256429040e+00
15 1.1571474572505394e-01 4.4496397839412971e+00 6.6895241984068177e-01
16 3.9990724655248947e+01 -3.2660823428667968e+01 -8.7462713494491098e+01
17 -3.8459109600504263e+01 3.0653570832821188e+01 9.1074510421488654e+01
18 1.2559406726495568e+00 6.6433014290464181e+00 -9.8855474908708061e+00
19 1.6183936001053492e+00 -1.6593074503026537e+00 5.6556122168378300e+00
20 -3.4524261171510435e+00 -3.1791505616876279e+00 4.2591865207827935e+00
21 -8.2944920922163661e+00 -1.1258153436578551e+01 2.5928587475434199e+01
22 -1.6058227127523779e+01 -3.1828645835044944e+00 -2.0801744019498948e+01
23 2.3846966868387621e+01 1.3187249744963264e+01 -4.5990739323905521e+00
24 4.5032610539750468e+00 -2.3594551566560884e+01 1.6242343190136669e+01
25 -2.0929297827749689e+01 8.3634125272465010e-01 -1.6661113470380506e+01
26 1.5500659239309243e+01 2.1874998828392467e+01 1.5358237192812847e+00
27 3.8010449618361193e+00 -2.5225906069759308e+01 9.1910688014900863e+00
28 -2.2825681053936801e+01 6.6017216011110555e+00 -1.4642565228293659e+01
29 1.9765892450982200e+01 1.8278061950393514e+01 6.0260822255895716e+00
run_vdwl: 121.856393385066
run_coul: -132.208728911611
run_stress: ! |2-
2.3125182102458243e+02 2.1339994512939825e+02 3.2671928824491391e+02 -5.5590836481435034e+01 2.1510391807758335e+01 4.5472434046733817e+01
run_forces: ! |2
1 1.1881449892602052e+00 3.5106122776547423e+01 4.0158213733825264e+01
2 1.8286210753030140e+01 1.2244505151482874e+01 -2.2856770151080624e+01
3 -1.8984511986402570e+01 -4.2043595713968330e+01 -1.6662333552279158e+01
4 -3.9424600872367410e+00 1.0955028554496196e+00 -3.2183514834253617e+00
5 -1.6051624807395641e+00 -1.3050339704931941e+00 5.6207089737638505e+00
6 -5.8812419652334910e+01 6.1006132019094501e+01 4.0337748094949021e+01
7 6.9299847832349259e-01 -1.6743893619428093e+01 -9.4686810382320601e+01
8 -2.1649048101506507e-01 5.3397423481739215e-01 3.6104142207143440e+01
9 1.0319255366929131e+01 2.4885919412387101e+00 3.8244903850529852e+01
10 4.2001448354405532e+01 -5.5214819512158982e+01 -1.7594446275643907e+01
11 -2.1882879636010388e+00 -1.5910385954413280e+00 -5.1342698509067706e+00
12 1.1700702478279300e+01 3.2384810392846015e+00 -2.8336017206317168e+00
13 3.8378471898524991e+00 -1.6168285269932376e+00 -9.7036856366087665e-02
14 -2.9003248321168602e+00 7.1772985275257628e-01 -4.1080900073982880e+00
15 5.0986111577585175e-03 4.3376468890691573e+00 7.0133665401351142e-01
16 3.2555738069691309e+01 -2.8292980330312258e+01 -6.6469220705154200e+01
17 -3.0837699761406267e+01 2.6099558232150681e+01 7.0370832566711698e+01
18 7.1641063383744930e-01 6.3080560590285568e+00 -9.2994236124820144e+00
19 2.0358803834906478e+00 -1.4124766011339269e+00 5.7276692683591479e+00
20 -3.3886536051008265e+00 -3.0917531062901746e+00 3.7001261648209476e+00
21 -7.1585971086166760e+00 -9.3916902644191929e+00 2.1548450946267980e+01
22 -1.3981734139850046e+01 -2.6871092686313132e+00 -1.7368834085034397e+01
23 2.0607997725263967e+01 1.0837995076119388e+01 -3.6163728877215422e+00
24 5.1237915797245899e+00 -2.1238476890527103e+01 1.5583764424677460e+01
25 -2.0194569425183815e+01 4.9546340276310419e-01 -1.6167812445696601e+01
26 1.4111221903086335e+01 1.9872766797363060e+01 1.6620168869180629e+00
27 3.3782946851552094e+00 -2.0843578612239945e+01 7.2913155553433198e+00
28 -1.9227004697378661e+01 5.8450195379361123e+00 -1.2470074811516804e+01
29 1.6876875019495472e+01 1.5245729146939324e+01 5.5322195003345218e+00
...

103
unittest/force-styles/tests/mol-pair-buck_coul_long.yaml Normal file
View File

@ -0,0 +1,103 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:33:03 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/coul/long 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: 225.821815126925
init_stress: ! |2-
2.6268452425769624e+02 2.4453034296967044e+02 4.2238505666906292e+02 -4.9838202342760439e+01 2.3794887708191297e+01 5.6299161015968700e+01
init_forces: ! |2
1 -1.4474037223079452e+00 3.7999183865453027e+01 4.9063402692498379e+01
2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01
3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370622e+01
4 -4.2902698449218182e+00 1.1246083725774108e+00 -3.2386594179892856e+00
5 -1.8673395690321795e+00 -1.5566621157655756e+00 6.0081947200605752e+00
6 -6.9623879032280797e+01 7.3169301174687973e+01 6.3504461792907826e+01
7 2.4976052383703592e-02 -2.0564774352429865e+01 -1.2606741654717769e+02
8 1.1999204132552697e+00 -1.8702541375667618e+00 3.7422573588357821e+01
9 1.2011007394777419e+01 5.3887621673616595e+00 4.7397746849038590e+01
10 4.8240765271078935e+01 -6.2509801734119279e+01 -1.8154762092646049e+01
11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465956e+00
12 1.1614107033774024e+01 3.5496527510716396e+00 -2.2649460905190848e+00
13 4.3603055296190742e+00 -1.7673745770018572e+00 -2.5815702008392233e-01
14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359605e+00
15 2.4918583415812323e-01 4.4128459374226523e+00 6.2377876373979291e-01
16 4.0306843599015671e+01 -3.2805117791041909e+01 -8.8341496083770977e+01
17 -3.8536199265195116e+01 3.0773683317223291e+01 9.2201615614046020e+01
18 3.5425773688078988e-01 4.7680468970639582e+00 -7.8548098344622934e+00
19 1.9901672339942540e+00 -7.2127458892809015e-01 5.5218640044973126e+00
20 -2.9133512950138183e+00 -3.9874404871658258e+00 4.1253618631279894e+00
21 -8.8844116266297668e+00 -8.3728466486540007e+00 2.7527584224905240e+01
22 -1.5742524376274758e+01 -4.8230856186441251e+00 -2.1626092613857772e+01
23 2.4211616028772323e+01 1.3610517090014445e+01 -5.3978666004875357e+00
24 5.3555806194711391e+00 -2.4300719514690595e+01 1.3582566605825983e+01
25 -2.1457590669049726e+01 1.0103860336556316e+00 -1.7195992447430289e+01
26 1.5538192651088655e+01 2.3034564973883331e+01 2.9963400042574082e+00
27 4.6275296350353301e+00 -2.6304782126946165e+01 9.9375753439373486e+00
28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01
29 1.9107819420519249e+01 1.8640384533413339e+01 5.2191851174899595e+00
run_vdwl: 121.726025515065
run_coul: 226.519738503438
run_stress: ! |2-
2.3590204527232930e+02 2.1786393126646044e+02 3.4555759318888516e+02 -4.8490269243807084e+01 2.2044769313031058e+01 5.0730483761672595e+01
run_forces: ! |2
1 1.5698395725255632e+00 3.4705556898309830e+01 4.0148491866687017e+01
2 1.8094875652358763e+01 1.2213630078485197e+01 -2.2605062548525957e+01
3 -1.8970349974421204e+01 -4.2047722899416314e+01 -1.6680481083122142e+01
4 -4.0730430309457528e+00 1.1077146510796576e+00 -3.1425822003985977e+00
5 -1.7469087373654009e+00 -1.3413009601224979e+00 5.6286880883787322e+00
6 -5.9373579553237860e+01 6.0904871315190007e+01 4.0745560815144948e+01
7 9.5244057493357503e-01 -1.6629783568045990e+01 -9.4751671277804491e+01
8 -5.2492178373685479e-02 8.2699339057486621e-01 3.5936464226984832e+01
9 1.0123263972386875e+01 2.3916817645843187e+00 3.8071793104925966e+01
10 4.2031045095599453e+01 -5.5269901976988372e+01 -1.7617529134712779e+01
11 -2.0952561898940187e+00 -1.6935815390946372e+00 -5.1512427397552836e+00
12 1.1255682986610847e+01 3.5014143175130537e+00 -2.7019794585819308e+00
13 4.1367916699665335e+00 -1.6074665893708489e+00 -2.5938631878569418e-01
14 -2.7211635378819987e+00 6.2995917240926558e-01 -4.1812665894137560e+00
15 1.3850219876212774e-01 4.3143675373140447e+00 6.6656278185689377e-01
16 3.2834764837529342e+01 -2.8386832139907479e+01 -6.7144586519238246e+01
17 -3.0854759910701400e+01 2.6148951816432504e+01 7.1307049881498244e+01
18 -2.1756807799842454e-01 4.3443600520466976e+00 -7.4141279833337226e+00
19 2.4152971434356765e+00 -4.3993293029158609e-01 5.6618008951619228e+00
20 -2.8256323844508793e+00 -3.8503505970848262e+00 3.6226831451184687e+00
21 -7.7979007642415388e+00 -6.3680923555356408e+00 2.2973695774273427e+01
22 -1.3550747679201207e+01 -4.3873029016943512e+00 -1.8044475303852892e+01
23 2.0908983051842561e+01 1.1185886498098533e+01 -4.3920068262594638e+00
24 6.0257564312999392e+00 -2.1770275627355794e+01 1.2877121314067731e+01
25 -2.0654126913428446e+01 6.5561692975690544e-01 -1.6655661388994947e+01
26 1.4031287466748058e+01 2.0860799256575362e+01 3.1333900079652808e+00
27 4.0575741331511228e+00 -2.1951936355694336e+01 7.9047074667543615e+00
28 -1.9856066053289215e+01 6.2812958827502214e+00 -1.2673997852836846e+01
29 1.6213490198280610e+01 1.5671380879482207e+01 4.7380478567989384e+00
...

104
unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml Normal file
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@ -0,0 +1,104 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 08:36:45 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: buck/coul/msm 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: 226.465163473713
init_stress: ! |2-
2.6217223817480522e+02 2.4398322761761119e+02 4.2145301245028469e+02 -4.9520774663735487e+01 2.4077558427717523e+01 5.6176686601157868e+01
init_forces: ! |2
1 -1.3612342552978220e+00 3.7909060286159267e+01 4.9085082764621667e+01
2 2.3384237617804189e+01 1.6578021556655582e+01 -2.9200205053508675e+01
3 -1.9508282117948774e+01 -5.0839662734296446e+01 -2.0148561655103677e+01
4 -4.2930801564872265e+00 1.1255473254979382e+00 -3.2382742736470407e+00
5 -1.8877720380059577e+00 -1.5461570903475677e+00 6.0118689548541830e+00
6 -6.9589084749026085e+01 7.3118756927051336e+01 6.3231771334210471e+01
7 -4.3724871335865292e-02 -2.0532324533041741e+01 -1.2592639037046813e+02
8 1.2648881771246683e+00 -1.8786992646127081e+00 3.7593093258171066e+01
9 1.2005271628774135e+01 5.3525296254412540e+00 4.7408988016202606e+01
10 4.8222747575363414e+01 -6.2496088450414845e+01 -1.8169669037695034e+01
11 -2.1105378066035065e+00 -1.9658359658074545e+00 -5.5150469163105340e+00
12 1.1661458001278147e+01 3.4698278379554428e+00 -2.1478928080178994e+00
13 4.3695170389235267e+00 -1.7548352635670732e+00 -2.8776610558846555e-01
14 -2.9000866600077493e+00 7.5292541582614581e-01 -4.8122502463774639e+00
15 2.3866544210097013e-01 4.4342895397381499e+00 5.7974073697843775e-01
16 4.0260804920218717e+01 -3.2786734505684542e+01 -8.8162851681529972e+01
17 -3.8501159131475156e+01 3.0778512895587767e+01 9.1944594492016193e+01
18 3.0801880440615237e-01 4.9132078056488648e+00 -8.1683038515224116e+00
19 2.0372330247567172e+00 -7.8344722174261450e-01 5.7300336837057255e+00
20 -2.9205040066053636e+00 -4.0408507047551110e+00 4.2766322240054420e+00
21 -8.8758130576947298e+00 -8.1407343529264882e+00 2.7233741565175436e+01
22 -1.5713544083150392e+01 -4.9120837817353022e+00 -2.1424487689922053e+01
23 2.4121976082940886e+01 1.3519097827294384e+01 -5.2358829438607426e+00
24 5.3286664511158159e+00 -2.4073959159127980e+01 1.3330235366046221e+01
25 -2.1443057901243794e+01 9.2275387140334386e-01 -1.7061835525979092e+01
26 1.5531992012034367e+01 2.2886553694303810e+01 3.0943152624172980e+00
27 4.5726620680707963e+00 -2.6041323711122949e+01 9.8983244066517280e+00
28 -2.3279647768186493e+01 7.5396562185096743e+00 -1.5121646456861377e+01
29 1.9119389758156409e+01 1.8491995912109910e+01 5.2026425513360959e+00
run_vdwl: 121.764878699463
run_coul: 227.174468571459
run_stress: ! |2-
2.3542362350854432e+02 2.1732857470978792e+02 3.4472872871544200e+02 -4.8097476436750938e+01 2.2369545314645602e+01 5.0594671233200948e+01
run_forces: ! |2
1 1.6703129529188125e+00 3.4615582607988060e+01 4.0156155487042973e+01
2 1.8087345537075151e+01 1.2247204990680453e+01 -2.2665758471508582e+01
3 -1.8969092698810176e+01 -4.2052594493213547e+01 -1.6679347422023483e+01
4 -4.0762667520270668e+00 1.1088205577625916e+00 -3.1416367224964117e+00
5 -1.7678353724119078e+00 -1.3301897054473499e+00 5.6330370956881159e+00
6 -5.9319268507752213e+01 6.0841537480092008e+01 4.0526115553361379e+01
7 8.8197849278017915e-01 -1.6601884583255984e+01 -9.4662430990127262e+01
8 -9.0664542798844002e-03 8.3849196112176427e-01 3.6094764212959127e+01
9 1.0122083928370071e+01 2.3532006764935063e+00 3.8098586062348510e+01
10 4.2012980601056533e+01 -5.5259625245129641e+01 -1.7635039095700673e+01
11 -2.1198968586681946e+00 -1.6662336986889545e+00 -5.1830106293186446e+00
12 1.1303967282261448e+01 3.4217489934165921e+00 -2.5868228383514604e+00
13 4.1464470139290048e+00 -1.5944726495865951e+00 -2.8930972653980136e-01
14 -2.7453263746156091e+00 6.5881424768576058e-01 -4.2024319297101744e+00
15 1.2798850726417882e-01 4.3346698713149454e+00 6.2227752479031195e-01
16 3.2800909379922267e+01 -2.8372092411729398e+01 -6.7005163968173846e+01
17 -3.0833546436884490e+01 2.6162284883577250e+01 7.1085692250425879e+01
18 -2.6243189073280659e-01 4.4893832376191423e+00 -7.7149617889642652e+00
19 2.4655330016857104e+00 -4.9990485216883768e-01 5.8662127723815907e+00
20 -2.8386657032986222e+00 -3.9057484936458429e+00 3.7658352426302830e+00
21 -7.8025665187305808e+00 -6.1434141193403526e+00 2.2713506699381345e+01
22 -1.3535975224784096e+01 -4.4827843399063267e+00 -1.7867515969273331e+01
23 2.0843097978764426e+01 1.1110852346733548e+01 -4.2354694728748186e+00
24 6.0068797217371701e+00 -2.1571306718840283e+01 1.2644273378870498e+01
25 -2.0661723875999876e+01 5.7300982588680638e-01 -1.6538850991387701e+01
26 1.4038902406895604e+01 2.0734396551962067e+01 3.2302015846198913e+00
27 4.0044507075362379e+00 -2.1705500021459482e+01 7.8803384605089679e+00
28 -1.9812970429932285e+01 6.1603163670174572e+00 -1.2629825517655037e+01
29 1.6241755586731013e+01 1.5535436733060664e+01 4.7205792090965915e+00
...

91
unittest/force-styles/tests/mol-pair-gauss.yaml Normal file
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@ -0,0 +1,91 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 20:26:38 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair gauss
pre_commands: ! ""
post_commands: ! |
pair_modify mix geometric
input_file: in.fourmol
pair_style: gauss 8.0
pair_coeff: ! |
1 1 0.02 0.176
2 2 0.005 1.1
2 4 0.005 4.4
3 3 0.02 0.107421875
4 4 0.015 0.114464099895942
5 5 0.015 0.114464099895942
extract: ! |
a 2
natoms: 29
init_vdwl: -0.386420923215596
init_coul: 0
init_stress: ! |-
-2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01 6.1866130132872003e-02 6.6571531323592207e-03 2.4462489698253043e-02
init_forces: ! |2
1 6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02
2 -4.2811279269361156e-03 -6.1319457093740913e-03 3.5655172207420469e-03
3 1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03
4 9.2022857012287029e-03 -9.6636513433784451e-04 5.6358203169252627e-03
5 4.8130601322131554e-03 3.8754733051119977e-03 -9.5295063547545852e-03
6 1.1694684866979214e-02 -1.1545676479204194e-04 8.9573160065516636e-03
7 9.2903486979032928e-03 2.0412909476071818e-03 2.0895988031881762e-02
8 8.2241496648224888e-03 3.2282787725485093e-03 -5.5984923599097887e-03
9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02
10 -3.3216915418810807e-03 1.5165769941583293e-02 -1.2109299141022656e-03
11 2.8660819158744734e-03 8.4275110632676224e-03 9.5049639732687780e-03
12 -2.2598101552834836e-02 -4.9601916039375389e-03 8.4003031140324341e-03
13 -9.4516726881566388e-03 1.4305285400726016e-03 1.5058333996407797e-03
14 -3.4864885985541323e-04 -1.8689531090578431e-03 1.0873765307790662e-02
15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03
16 -1.1020969725836332e-02 1.9784791088106480e-02 -1.1275809663597147e-02
17 -3.3419871860029715e-03 8.2289097839403427e-03 -1.8738857919511739e-02
18 -4.3521806872305014e-03 -7.8656826681131678e-03 6.5687503046006051e-03
19 9.2492265214090606e-04 7.1711662533072390e-04 5.6458533331792311e-04
20 -1.0085043451939246e-03 -9.3005491274762285e-04 5.0547579022850204e-05
21 -1.1667863590836469e-03 4.2902548011202451e-03 -2.0499762074924696e-03
22 3.1557118123179237e-03 9.5184863190457439e-04 3.9782856889301653e-03
23 -4.4281270696133268e-03 -2.5346995221498434e-03 7.5785922268409691e-04
24 -3.0622009464357529e-03 1.9851728054262412e-03 -6.5546361368900791e-03
25 3.7063223755402488e-03 -2.7523325480129519e-04 2.6231087574901247e-03
26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04
27 1.3703266730383692e-03 6.2247400367154799e-03 -2.6349027873549895e-03
28 4.1766990025931270e-03 -1.2043760854333907e-03 2.6647558305012602e-03
29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03
run_vdwl: -0.385719521571276
run_coul: 0
run_stress: ! |-
-2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01 6.1590688961780077e-02 6.4710641726297407e-03 2.3860454991976896e-02
run_forces: ! |2
1 6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02
2 -4.2961292258735032e-03 -6.1061479512316179e-03 3.4551164581031772e-03
3 1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03
4 9.1297675704199062e-03 -9.2076983650763843e-04 5.6840784353467486e-03
5 4.8219769409920893e-03 3.8775965045406420e-03 -9.4999301521243983e-03
6 1.1609395172886160e-02 -1.6632611491897907e-04 8.8250864738019970e-03
7 9.2908574507960771e-03 2.0985971946703226e-03 2.0875679703349952e-02
8 8.2759269711901937e-03 3.2662972774544475e-03 -5.5734651879111030e-03
9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02
10 -3.3641016068010651e-03 1.5129181364746619e-02 -1.1518357751169970e-03
11 2.8587329807512056e-03 8.3847827232913473e-03 9.4470919859432449e-03
12 -2.2597109016745633e-02 -4.9138934453695823e-03 8.5228034828072150e-03
13 -9.3773477120218055e-03 1.3383307270982115e-03 1.4498073944369861e-03
14 -3.2078148525200705e-04 -1.7694120286299623e-03 1.0809373712305968e-02
15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03
16 -1.0974266662518333e-02 1.9734995902988880e-02 -1.1223816880544343e-02
17 -3.3460215145044428e-03 8.1754449563126684e-03 -1.8717672604331326e-02
18 -4.4353904552827620e-03 -7.9518043425390473e-03 6.6190908651599786e-03
19 8.6941905763071418e-04 6.7650975132080727e-04 5.6027618284191876e-04
20 -8.7479291857212624e-04 -8.1183654654835304e-04 2.8482497810329193e-05
21 -1.1799787391022290e-03 4.1795656349224598e-03 -1.9487781014492240e-03
22 3.1900249662174147e-03 9.9110559625285627e-04 3.9154102410000361e-03
23 -4.4537086142730992e-03 -2.4503511342288857e-03 7.2603134815082612e-04
24 -3.0597697342257743e-03 1.8858645847803469e-03 -6.4766291832782374e-03
25 3.7186580773971665e-03 -1.6137182737049823e-04 2.6515841867995930e-03
26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04
27 1.3269926264425885e-03 6.2138292007353785e-03 -2.5379560415173348e-03
28 4.2062291078341146e-03 -1.1839109861043232e-03 2.6401605387391131e-03
29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03
...

99
unittest/force-styles/tests/mol-pair-lennard_mdf.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Jul 30 11:43:01 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lennard/mdf
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: lennard/mdf 6.5 8.0
pair_coeff: ! |
1 1 4768.37158203125 19.53125
1 2 33.0002002739906 1.148916015625
1 3 22973.5604278016 42.87055906125
1 4 16088.5533432005 33.3863396081125
1 5 16088.5533432005 33.3863396081125
2 2 0.02 0.02
2 3 294.233100455466 3.43064484
2 4 4.8828125e-06 0.0003125
2 5 190.825740216415 2.57106933958137
3 3 92233.7203685478 85.89934592
3 4 66122.1953250058 67.6836765582081
3 5 66122.1953250058 67.6836765582081
4 4 47259.767027313 53.25022086
4 5 47259.767027313 53.25022086
5 5 47259.767027313 53.25022086
extract: ! |
a 2
natoms: 29
init_vdwl: 749.238128769917
init_coul: 0
init_stress: ! |2-
2.1793844857971999e+03 2.1988910807167222e+03 4.6653956464347129e+03 -7.5956623392527081e+02 2.4752218664716132e+01 6.6652254832700407e+02
init_forces: ! |2
1 -2.3333456445729308e+01 2.6994541715130174e+02 3.3272836403600138e+02
2 1.5828554631286457e+02 1.3025008843150334e+02 -1.8629682358090739e+02
3 -1.3528903744071818e+02 -3.8704313350789715e+02 -1.4568978426110166e+02
4 -7.8711102183152653e+00 2.1350433612475337e+00 -5.5954483189689057e+00
5 -2.5176757267276115e+00 -4.0521510680612840e+00 1.2152704057983788e+01
6 -8.3190657145323701e+02 9.6394157585967673e+02 1.1509101058588756e+03
7 5.8203391152120780e+01 -3.3609018510471799e+02 -1.7179623897115050e+03
8 1.4451392646293473e+02 -1.0927476052490431e+02 3.9990594285329564e+02
9 7.9156945404948118e+01 8.5273009664329706e+01 3.5032175683823232e+02
10 5.3118875274635047e+02 -6.1040990309251686e+02 -1.8355872279721592e+02
11 -2.3530151263226644e+00 -5.9077525030323867e+00 -9.6590611210259372e+00
12 1.7527040556419166e+01 1.0633031637151417e+01 -7.9253531066396325e+00
13 8.0986456357509482e+00 -3.2098047359651849e+00 -1.4896595191878603e-01
14 -3.3852718245345126e+00 6.8637005694452435e-01 -8.7507089611400559e+00
15 -2.0454759617429094e-01 8.4846189340026168e+00 3.0131599324912615e+00
16 4.6326331422454814e+02 -3.3087729037420274e+02 -1.1893030196750653e+03
17 -4.5334322511776759e+02 3.1554322933650400e+02 1.2058421140909506e+03
18 -1.8856205920908232e-02 -3.3657380846641591e-02 3.1345559228195895e-02
19 3.2119183384465589e-04 -2.4442950403900178e-04 1.7531402321548882e-03
20 -9.9797590977484174e-04 -1.0244014514626872e-03 3.9741350958193128e-04
21 -7.1566239135890754e+01 -8.1615637646874490e+01 2.2589575706544480e+02
22 -1.0808841110845918e+02 -2.6193795811011739e+01 -1.6957912582510812e+02
23 1.7964463249215564e+02 1.0782103141601063e+02 -5.6305809828670455e+01
24 3.6591395075232896e+01 -2.1181605371471514e+02 1.1218279667490484e+02
25 -1.4851496073494792e+02 2.3907129094414373e+01 -1.2485640713592730e+02
26 1.1191134635354324e+02 1.8789782100385878e+02 1.2650134235513654e+01
27 5.1810629413951034e+01 -2.2705426061698427e+02 9.0848881987846823e+01
28 -1.8041314536249808e+02 7.7534100857114538e+01 -1.2206963127965679e+02
29 1.2861063445049953e+02 1.4952718810862598e+02 3.1216037810340779e+01
run_vdwl: 146.142938771306
run_coul: 0
run_stress: ! |2-
6.2607827422370826e+02 6.7185771646959927e+02 4.8484269825432062e+02 -3.1994971119380659e+02 -2.8453599030981216e+01 1.2292331223237372e+02
run_forces: ! |2
1 1.2964000396689146e+01 8.0892267678816864e+01 6.0323237031964297e+01
2 1.8550219067108042e+01 1.4016234288534708e+01 -2.2757514465613156e+01
3 -2.4823731194481803e+02 1.0508770689878342e+02 8.6172340602494984e+01
4 -8.6006937785047128e+00 3.1744103796518282e+00 -6.2092116768831902e+00
5 -1.7308376426194816e+00 -2.5575752575563615e+00 1.0273464022561958e+01
6 1.1683409017502134e+02 -9.8726850559552091e+01 -1.4208744781635963e+02
7 3.8041358692158358e+00 -1.0705007215066624e+01 -4.2399446322832375e+01
8 -1.9935799766053112e+01 1.9886787977710259e+01 5.5348128888062327e+01
9 1.1205806049421172e+01 1.3198926774269228e+01 4.9879830296866828e+01
10 6.4812479379225579e+01 -7.6374990958105826e+01 -7.5660080738756506e+01
11 -6.2988692484756150e+00 -8.0952467316475403e+00 -1.6391401801081937e+01
12 1.4369329449673979e+01 1.2193215509952948e+01 -8.2527090649331516e+00
13 7.3377104327473912e+00 -2.7954976458396401e+00 -1.0299311972585752e-01
14 -2.7952420267096518e+00 4.3889411992317034e-01 -7.1100894724883545e+00
15 -3.9779622065865505e-01 8.1106030137207288e+00 3.0711098878236167e+00
16 5.2787474086118777e+01 -6.7733534176990759e+01 1.5088298239601448e+01
17 -1.4633177660642183e+01 1.0014392510695107e+01 4.0799972741104774e+01
18 -1.8058839496734813e-02 -3.1846480759107010e-02 2.9996583084227670e-02
19 2.5788523138616643e-04 -2.4689081230698301e-04 1.6839267797863844e-03
20 -8.8284959462040197e-04 -9.1548924391997993e-04 3.8796476197999974e-04
21 -9.9361952309492949e+00 -1.2017775020353746e+01 3.8871115643964693e+01
22 -1.8317763935337126e+01 -4.4399886451888442e+00 -2.9440610409402939e+01
23 2.8242484527873138e+01 1.6470730701095345e+01 -9.4179941582837472e+00
24 1.2413262420490618e+01 -3.6423612222048455e+01 2.3794298924499856e+01
25 -3.0031415092604043e+01 5.3796434394870465e+00 -2.5778439006629586e+01
26 1.7604732980064579e+01 3.1032191967689151e+01 1.9586447754505298e+00
27 3.4727551332751974e+00 -3.8994887375138603e+01 1.1702853254878343e+01
28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988220e+01
29 2.2007795730451438e+01 2.7247258188486931e+01 5.4673625160789685e+00
...

90
unittest/force-styles/tests/mol-pair-lj_cubic.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 13:39:00 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cubic
pre_commands: ! ""
post_commands: ! |
pair_modify mix geometric
input_file: in.fourmol
pair_style: lj/cubic
pair_coeff: ! |
1 1 0.02 2.0
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 166.005266308562
init_coul: 0
init_stress: ! |2-
4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02
init_forces: ! |2
1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01
2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01
3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01
4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01
5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01
6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02
7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02
8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02
9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01
10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01
11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01
12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01
13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03
14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01
15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01
16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02
17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02
18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02
19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04
20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04
21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01
22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01
23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00
24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01
25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01
26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00
27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01
28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01
29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00
run_vdwl: 79.459582219472
run_coul: 0
run_stress: ! |2-
2.8197379297818031e+02 3.0260558095059764e+02 3.8765574362116956e+02 -1.0905901632823100e+02 3.0930722299390514e+01 5.9721064287049053e+01
run_forces: ! |2
1 5.7364816733270043e+00 4.8826091245220319e+01 4.0484055230609655e+01
2 1.5152543625514337e+01 1.2330478535741458e+01 -1.7629500449007072e+01
3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01
4 -5.5101442494614994e-01 1.6279902820586076e-01 -4.0083522160429147e-01
5 -1.6314686953713331e-01 -2.7035079466371192e-01 8.3673889091302278e-01
6 -1.0091977557231503e+02 9.9705750812750679e+01 2.7903332958229683e+01
7 2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01
8 7.4406947659069260e+00 -9.3083477405389781e-01 5.9587690755476338e+01
9 9.2198929941443168e+00 1.0023247338277198e+01 4.0746752969806359e+01
10 8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01
11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01
12 1.6881949522637432e+00 6.7402869524616305e-01 -9.0424908298899653e-01
13 5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03
14 -2.1326514213286024e-01 3.2884447390125957e-02 -5.3175547144697932e-01
15 -3.5029703079029570e-02 6.0353442532597712e-01 2.3165386387703416e-01
16 3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01
17 -3.0297787034018821e+01 2.1146243292953393e+01 8.2614363246853188e+01
18 -1.6270158686193692e-02 -2.7332194137397819e-02 2.6134484038471462e-02
19 4.5449712778471369e-04 3.9472342243307532e-04 1.0871666744021695e-04
20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04
21 -8.2830369813115379e+00 -8.8565148940098286e+00 2.6034439647522099e+01
22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01
23 2.1059019400008562e+01 1.2133139760262798e+01 -6.4329066782858337e+00
24 7.2400848235609949e+00 -2.6724510040594957e+01 1.5960418840724049e+01
25 -2.1148553033910595e+01 3.1132710884148063e+00 -1.7903420226707137e+01
26 1.3900713253902822e+01 2.3607710307365942e+01 1.9310149243610120e+00
27 5.4940239114605429e+00 -2.6311053976203734e+01 9.5893098426576113e+00
28 -2.0254974355059364e+01 8.7487110559286130e+00 -1.3477284741487235e+01
29 1.4766811979998725e+01 1.7565534755378685e+01 3.8867004920868924e+00
...

93
unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:48:33 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/debye
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/debye 1.4 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 2
natoms: 29
init_vdwl: 749.23722617441
init_coul: -26.0958890796496
init_stress: ! |2-
2.1596680537714560e+03 2.1799981387253574e+03 4.6420976545835829e+03 -7.6548350425867341e+02 2.0048144081872266e+01 6.6900821136809998e+02
init_forces: ! |2
1 -2.1829139026870742e+01 2.7064090787392780e+02 3.3119491111196254e+02
2 1.5701754868052237e+02 1.2915961355740393e+02 -1.8489536498584783e+02
3 -1.3529855662941199e+02 -3.8710248987714789e+02 -1.4570422854462174e+02
4 -7.8370180878499447e+00 2.1941829183448611e+00 -5.5731999279844171e+00
5 -2.5604667413116657e+00 -3.7584026560692037e+00 1.2141377263583280e+01
6 -8.3082613113549087e+02 9.6232088297431142e+02 1.1485380707197723e+03
7 5.8015532373328760e+01 -3.3547193450229724e+02 -1.7157486431136676e+03
8 1.4411475199393811e+02 -1.0771137463981212e+02 4.0207982036802639e+02
9 7.9332915670561178e+01 8.3368945687049433e+01 3.4898045366987913e+02
10 5.3103587657532114e+02 -6.1013475638134821e+02 -1.8359858525273583e+02
11 -2.5819817041309627e+00 -5.6592345215670683e+00 -9.8130740736211717e+00
12 1.8079447155615767e+01 1.0555578493149470e+01 -7.8662734482997472e+00
13 7.9183961366567415e+00 -3.0824345890463416e+00 -1.9055304325808839e-01
14 -3.6470428533107682e+00 7.9579182109691604e-01 -8.5565994833123149e+00
15 -1.7375580223319070e-01 8.2687200488019936e+00 2.7827741877487497e+00
16 4.6250324350984891e+02 -3.3052085054344798e+02 -1.1867602687515969e+03
17 -4.5302555964617352e+02 3.1620743522091743e+02 1.2027851267183514e+03
18 3.1172057919590007e-01 2.1927191249988613e+00 -7.2635277186353235e+00
19 2.4846964827604721e+00 1.1632394735827003e+00 4.3705944220623305e+00
20 -2.9403626543958659e+00 -3.4280064246787560e+00 3.2052011002407634e+00
21 -6.9510130589665437e+01 -7.8974435798421439e+01 2.1840960585319743e+02
22 -1.0605448087623037e+02 -2.6074908368204387e+01 -1.6454879058655996e+02
23 1.7552669371316256e+02 1.0509195046614212e+02 -5.3815090431420394e+01
24 3.5026426418405592e+01 -2.0499013986138579e+02 1.0826037595354416e+02
25 -1.4491033706711323e+02 2.2203688472100755e+01 -1.2143934630149379e+02
26 1.0977789988421326e+02 1.8272879163898688e+02 1.3038079797413314e+01
27 5.0678817618137757e+01 -2.1955868715215880e+02 8.8185424604605416e+01
28 -1.7648528302762318e+02 7.4689185913776114e+01 -1.1909838750514861e+02
29 1.2585627905014329e+02 1.4488602163099455e+02 3.0900117397816587e+01
run_vdwl: 147.037481382738
run_coul: -20.1396343068848
run_stress: ! |2-
6.1398311849820323e+02 6.5650378455092607e+02 4.7137690161054064e+02 -3.2151120852672523e+02 -2.9570968547778616e+01 1.2424694343279589e+02
run_forces: ! |2
1 1.3656133179073334e+01 8.0616522225015075e+01 5.9787740302241787e+01
2 1.8262033273818670e+01 1.3821167826707487e+01 -2.2481138367950884e+01
3 -2.4696376905768912e+02 1.0400184139427286e+02 8.5553136859879714e+01
4 -8.6517952963319953e+00 3.2781731694128835e+00 -6.2006727512600381e+00
5 -1.8277213518969997e+00 -2.2560960623185209e+00 1.0356813604086874e+01
6 1.1608487236138744e+02 -9.8399758360108862e+01 -1.4233144177572672e+02
7 3.8113653005996682e+00 -1.0499207826060230e+01 -4.2018625863609152e+01
8 -1.9893408596978592e+01 2.0489771831848163e+01 5.6229297988676983e+01
9 1.1824584724858680e+01 1.1195851879728872e+01 5.0139753693178491e+01
10 6.4554997939405595e+01 -7.6012639785135818e+01 -7.5542376502726427e+01
11 -6.5748733588681647e+00 -7.7990959880951172e+00 -1.6575485595249791e+01
12 1.4948937065846792e+01 1.2042990120717016e+01 -8.1891280989530770e+00
13 7.1968271507898942e+00 -2.6556913166996550e+00 -1.6475347720452121e-01
14 -3.1471276485632989e+00 5.7382783420357153e-01 -6.9252291084669633e+00
15 -4.2751360019494283e-01 7.8775503859408849e+00 2.8504190622534749e+00
16 5.2517152292875338e+01 -6.7579893612621319e+01 1.5789380652455790e+01
17 -1.5010925963976343e+01 1.1385435455720447e+01 3.9487236133316003e+01
18 -1.6058487306952166e-01 1.8341667176067371e+00 -6.9227011741431905e+00
19 2.7669821917014534e+00 1.3639552565299315e+00 4.4799861516830930e+00
20 -2.8203542331384761e+00 -3.2814628693165981e+00 2.8519909470358940e+00
21 -9.0662706850320856e+00 -1.0832588571643534e+01 3.5533172888070368e+01
22 -1.7803051058649928e+01 -4.5676701546936922e+00 -2.7335747130829528e+01
23 2.6812396157412302e+01 1.5459928438900373e+01 -8.1258919568836152e+00
24 1.1683664199640521e+01 -3.3377687787214661e+01 2.2030233455002143e+01
25 -2.8943396971892735e+01 4.3197033192717331e+00 -2.4606011114273198e+01
26 1.7093642657859082e+01 2.8976406535796528e+01 2.3495982101517199e+00
27 2.9540767016519176e+00 -3.5544695703269284e+01 1.0562622773069535e+01
28 -2.4164991452937812e+01 1.0332761765377002e+01 -1.6088852658796529e+01
29 2.1288118952299396e+01 2.5236433880127677e+01 5.5066728549716784e+00
...

91
unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:52:20 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/dsf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/dsf 0.25 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 749.23722617441
init_coul: -116.262344977046
init_stress: ! |2-
2.1559690526332674e+03 2.1546429476013286e+03 4.6244180998551219e+03 -7.5447402365545327e+02 1.8504455808808729e+01 6.7695730267452313e+02
init_forces: ! |2
1 -2.0808156386128875e+01 2.6957086130791299e+02 3.3326090971318513e+02
2 1.5814551930199607e+02 1.2722638191213301e+02 -1.8778417877357992e+02
3 -1.3528789408394141e+02 -3.8713169635665440e+02 -1.4565938153660241e+02
4 -7.8963289859331054e+00 2.1653613891950414e+00 -5.8931480934049096e+00
5 -3.0072182835505123e+00 -3.3464805910182025e+00 1.2050899730334212e+01
6 -8.3016883890559086e+02 9.6028173042198296e+02 1.1478145203564982e+03
7 5.7955227078482942e+01 -3.3539342136531616e+02 -1.7138119542632849e+03
8 1.4288599649816368e+02 -1.0506436966810415e+02 4.0261390713648416e+02
9 8.0884177926504492e+01 7.9628273791154371e+01 3.5170902116717753e+02
10 5.3092815485210508e+02 -6.1000616611715566e+02 -1.8382754774630030e+02
11 -3.2875398598292747e+00 -4.8096411322346020e+00 -1.0279557931929599e+01
12 2.0556137619248652e+01 9.9272748180430774e+00 -6.3580770931863322e+00
13 7.9845491508141011e+00 -3.1636482583498609e+00 -3.5177655945698394e-01
14 -4.5111986680277605e+00 1.1147206464951147e+00 -8.8738875068593419e+00
15 9.9620160740770874e-02 8.3369984383424995e+00 1.9558442246440959e+00
16 4.6247936237926092e+02 -3.3126238940620402e+02 -1.1872242337538216e+03
17 -4.5578949897782940e+02 3.2158614787482321e+02 1.1988210681189319e+03
18 5.4743180359302468e-01 5.4780648950666855e+00 -8.4728526417802055e+00
19 1.9226706737089745e+00 -1.0877183795948022e+00 5.9231411537706347e+00
20 -2.9958935389994625e+00 -4.2805725974254187e+00 4.4743849915310800e+00
21 -6.9654911235763876e+01 -7.6773975602253969e+01 2.1651975133017490e+02
22 -1.0630306626457015e+02 -2.6929397440473721e+01 -1.6338764301979273e+02
23 1.7547923090211452e+02 1.0420740357305588e+02 -5.2564346675296100e+01
24 3.4938527958193191e+01 -2.0179165973053423e+02 1.0678920320676332e+02
25 -1.4537840319930277e+02 2.0599963211501457e+01 -1.2126452947861416e+02
26 1.0986722946047200e+02 1.8094872474834830e+02 1.3832472715810626e+01
27 4.9510151487508807e+01 -2.1610573882407331e+02 8.6754624199142910e+01
28 -1.7591376903728431e+02 7.2834345714474324e+01 -1.1830263576328773e+02
29 1.2681873017384437e+02 1.4324062272686339e+02 3.1536002792748356e+01
run_vdwl: 147.008060446671
run_coul: -110.026726248646
run_stress: ! |2-
6.0820780927891394e+02 6.2909366518094589e+02 4.5592745072763000e+02 -3.0875653496511961e+02 -2.9254620305019234e+01 1.3119770070557351e+02
run_forces: ! |2
1 1.5134473114100514e+01 7.9297375288186558e+01 6.1698262280418547e+01
2 1.9492353335707506e+01 1.2180224387103351e+01 -2.5467933105054531e+01
3 -2.4608896877947512e+02 1.0335292833233845e+02 8.5076026047718685e+01
4 -8.8270143737980895e+00 3.3293325207604409e+00 -6.5208673798885481e+00
5 -2.3322397786389115e+00 -1.8342325065262206e+00 1.0393567860829311e+01
6 1.1541029697740895e+02 -9.9127814712810391e+01 -1.4177223344434583e+02
7 4.1974993705709425e+00 -1.0742404842162358e+01 -4.1304879342671640e+01
8 -2.0077233371171015e+01 2.2552627740809307e+01 5.6805752978480058e+01
9 1.3672700264225048e+01 6.2632211758933467e+00 5.3086665987173134e+01
10 6.4044904525894978e+01 -7.5494440377997009e+01 -7.5591655350112489e+01
11 -7.3602635664814038e+00 -6.8054310848539128e+00 -1.7159096031151137e+01
12 1.7518728056100517e+01 1.1390706161715798e+01 -6.5432337738239106e+00
13 7.2750817186047101e+00 -2.6817325061683714e+00 -4.3336909964440545e-01
14 -4.2823789423712100e+00 9.0575384542264037e-01 -7.1761774369663138e+00
15 -2.8162090674887824e-01 7.8029123227039587e+00 1.9463933868866656e+00
16 5.2669772525281886e+01 -6.8368610583394442e+01 1.3871320318988881e+01
17 -1.8329251167834933e+01 1.7480034704749944e+01 3.6736048055583765e+01
18 -4.8101459939687513e-01 5.6390181965229216e+00 -7.0115511912932771e+00
19 2.3578384879920895e+00 -1.3232181252999953e+00 5.7361264856213143e+00
20 -2.8026159459670557e+00 -4.2259620416431369e+00 3.7472616397975669e+00
21 -9.8227228644506184e+00 -8.7706594518178385e+00 3.5182632283387818e+01
22 -1.8061043512597657e+01 -5.3220336438674192e+00 -2.6849515155237750e+01
23 2.7161077168088735e+01 1.4826995938586842e+01 -7.4311155016693373e+00
24 1.1514028586814977e+01 -3.1384307041140335e+01 2.0791376280617694e+01
25 -2.9773910254299999e+01 3.0778136679510091e+00 -2.4785715622181414e+01
26 1.7398251997633054e+01 2.8016682306841474e+01 3.0305957884268930e+00
27 1.9298037775719799e+00 -3.3193477501971017e+01 9.6773389871286284e+00
28 -2.4055552109743736e+01 8.9967277703321518e+00 -1.5744714093244385e+01
29 2.2799020266979589e+01 2.4161970059734259e+01 6.0126881462259378e+00
...

90
unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 14:17:47 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/wolf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/wolf 0.25 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 749.23722617441
init_coul: -115.714526063965
init_stress: ! |2-
2.1559691230537778e+03 2.1546429802806128e+03 4.6244181596469462e+03 -7.5447399644881307e+02 1.8504482547246504e+01 6.7695730365957650e+02
init_forces: ! |2
1 -2.0808159366113301e+01 2.6957085627556881e+02 3.3326091186409838e+02
2 1.5814552251663437e+02 1.2722638533470216e+02 -1.8778418186792376e+02
3 -1.3528789397830889e+02 -3.8713169629058189e+02 -1.4565938158191668e+02
4 -7.8963291786874441e+00 2.1653618682046223e+00 -5.8931479296969549e+00
5 -3.0072184111780342e+00 -3.3464799315384419e+00 1.2050900215889801e+01
6 -8.3016884156625963e+02 9.6028173293429586e+02 1.1478145222997418e+03
7 5.7955226384344677e+01 -3.3539342089035546e+02 -1.7138119612808478e+03
8 1.4288599715633461e+02 -1.0506437305740384e+02 4.0261390470309573e+02
9 8.0884180878372575e+01 7.9628273903445660e+01 3.5170902931849406e+02
10 5.3092815505649810e+02 -6.1000616661152947e+02 -1.8382754791839582e+02
11 -3.2875402100513678e+00 -4.8096402553620416e+00 -1.0279557931310421e+01
12 2.0556137810359335e+01 9.9272737143900578e+00 -6.3580767270175160e+00
13 7.9845501688259626e+00 -3.1636483961622188e+00 -3.5177660453980525e-01
14 -4.5111994339547987e+00 1.1147207059824420e+00 -8.8738880008011343e+00
15 9.9620102747657605e-02 8.3369989895995555e+00 1.9558445969812261e+00
16 4.6247936308866321e+02 -3.3126238919181316e+02 -1.1872242369266742e+03
17 -4.5578949996988541e+02 3.2158614938384039e+02 1.1988210714836878e+03
18 5.4743055161645371e-01 5.4780591815082325e+00 -8.4728359012845793e+00
19 1.9226609847346732e+00 -1.0877243406719046e+00 5.9231308015420181e+00
20 -2.9958830141876396e+00 -4.2805617795160336e+00 4.4743793370157681e+00
21 -6.9654915138781291e+01 -7.6773981505897808e+01 2.1651976711566067e+02
22 -1.0630307579443770e+02 -2.6929399973923410e+01 -1.6338765604483254e+02
23 1.7547924478995122e+02 1.0420741190881466e+02 -5.2564350006330692e+01
24 3.4938531057260420e+01 -2.0179167399146553e+02 1.0678921149588115e+02
25 -1.4537841557799754e+02 2.0599963742107246e+01 -1.2126454014021749e+02
26 1.0986723868307301e+02 1.8094873853659178e+02 1.3832474525814424e+01
27 4.9510154330081832e+01 -2.1610575460234838e+02 8.6754629656822544e+01
28 -1.7591378266570788e+02 7.2834350327804387e+01 -1.1830264456265071e+02
29 1.2681874074605287e+02 1.4324063401171372e+02 3.1536006009714757e+01
run_vdwl: 147.008057550173
run_coul: -109.411993197965
run_stress: ! |2-
6.0820784761336290e+02 6.2909367646211854e+02 4.5592747121783481e+02 -3.0875651605601536e+02 -2.9254604713703628e+01 1.3119770190009501e+02
run_forces: ! |2
1 1.5134473196301899e+01 7.9297372642048387e+01 6.1698261607518290e+01
2 1.9492354063491280e+01 1.2180225814150159e+01 -2.5467933293207761e+01
3 -2.4608897019259976e+02 1.0335292874082795e+02 8.5076026454062657e+01
4 -8.8270147103313903e+00 3.3293331495059153e+00 -6.5208672113494437e+00
5 -2.3322399271900935e+00 -1.8342317405423807e+00 1.0393568418565797e+01
6 1.1541029951927480e+02 -9.9127817108479533e+01 -1.4177223658797249e+02
7 4.1974984913950211e+00 -1.0742403001406398e+01 -4.1304879171141707e+01
8 -2.0077234922620988e+01 2.2552628467874136e+01 5.6805753445670071e+01
9 1.3672702035007825e+01 6.2632192141841729e+00 5.3086668384005144e+01
10 6.4044904397682686e+01 -7.5494440461564480e+01 -7.5591655488264394e+01
11 -7.3602640356129116e+00 -6.8054301152790835e+00 -1.7159096070543988e+01
12 1.7518728594475672e+01 1.1390704850320676e+01 -6.5432336920221772e+00
13 7.2750827371955040e+00 -2.6817325502156359e+00 -4.3336915876618881e-01
14 -4.2823797713588414e+00 9.0575393460082532e-01 -7.1761777836347234e+00
15 -2.8162107618009602e-01 7.8029127584300211e+00 1.9463937752641929e+00
16 5.2669770930132493e+01 -6.8368608525725733e+01 1.3871323292392928e+01
17 -1.8329249948630331e+01 1.7480034937441982e+01 3.6736045842799314e+01
18 -4.8101494694124480e-01 5.6390132977311653e+00 -7.0115344414881982e+00
19 2.3578280811370878e+00 -1.3232246833708847e+00 5.7361157467409898e+00
20 -2.8026057371621729e+00 -4.2259515213575769e+00 3.7472565742152164e+00
21 -9.8227230053510546e+00 -8.7706613544879826e+00 3.5182635435421481e+01
22 -1.8061047413316121e+01 -5.3220347857558936e+00 -2.6849518874783598e+01
23 2.7161081898168934e+01 1.4826998706582364e+01 -7.4311157820847571e+00
24 1.1514028919324179e+01 -3.1384309863154904e+01 2.0791377972802547e+01
25 -2.9773914267061652e+01 3.0778124815551657e+00 -2.4785719485435660e+01
26 1.7398255476045538e+01 2.8016686360772457e+01 3.0305971280808950e+00
27 1.9298046896192673e+00 -3.3193481194535309e+01 9.6773399225664285e+00
28 -2.4055556840788153e+01 8.9967283754341736e+00 -1.5744716788519868e+01
29 2.2799023765892649e+01 2.4161973174416243e+01 6.0126898291090143e+00
...

93
unittest/force-styles/tests/mol-pair-lj_expand.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 14:23:58 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/expand
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/expand 8.0
pair_coeff: ! |
1 1 0.02 2.0 0.2
2 2 0.005 0.9 0.05
2 4 0.005 0.5 0.0
3 3 0.02 3.0 0.1
4 4 0.015 2.8 0.2
5 5 0.015 3.0 0.1
extract: ! |
epsilon 2
sigma 2
delta 2
natoms: 29
init_vdwl: 869.656344368552
init_coul: 0
init_stress: ! |2-
2.6149341679527661e+03 2.4651524709198543e+03 6.9894859705680365e+03 -7.6909378034189785e+02 -1.7265844171013239e+02 1.1086801931546745e+03
init_forces: ! |2
1 -4.9878122503810872e+01 2.2872990723855798e+02 3.4368542907127500e+02
2 1.7586678181764429e+02 1.4471911643287231e+02 -2.0699099182613350e+02
3 -1.2509984796132211e+02 -3.6790091921700440e+02 -1.3721982779318401e+02
4 -3.8333838554466113e+00 1.0309454896141763e+00 -2.7266033991472547e+00
5 -1.2997647212308270e+00 -2.1269491668970559e+00 6.1515390574067021e+00
6 -9.2366652265389212e+02 1.2326579277667861e+03 2.2678666889538281e+03
7 1.0284030884984543e+02 -5.6479837727620372e+02 -2.8591441658628451e+03
8 1.6970785095260220e+02 -1.4669495106664698e+02 3.8219071293117327e+02
9 9.0007653623391732e+01 9.6946439385339971e+01 3.9831322398687576e+02
10 5.5237745347693499e+02 -6.2011464450038147e+02 -1.8837198235891518e+02
11 -1.1643333528721298e+00 -2.9342459063397426e+00 -4.7990707523827840e+00
12 7.7614996014826803e+00 4.2494162473743833e+00 -3.3242112935925650e+00
13 3.8716439892399950e+00 -1.5356894123024070e+00 -7.0810874230311738e-02
14 -1.6390627494405290e+00 3.3036716478669353e-01 -4.2239177272982387e+00
15 -1.0126374195441018e-01 4.0736008973938738e+00 1.4482318777909229e+00
16 7.2330855370055008e+02 -5.0765144063530613e+02 -1.9023796622795021e+03
17 -7.1903028710405056e+02 5.0104340216734545e+02 1.9095845432261774e+03
18 -1.7150738829017968e-02 -2.7783261522075688e-02 2.4661828851699673e-02
19 2.7435053972021142e-04 -2.3936983571390328e-06 1.0740403365249039e-03
20 -6.9924407121760214e-04 -6.7858464787771760e-04 2.3737657840070317e-04
21 -1.0877422050215735e+02 -1.2327803921619302e+02 3.3921123739052558e+02
22 -1.6209423673265218e+02 -3.9281781167009385e+01 -2.5430821866532972e+02
23 2.7086139380036491e+02 1.6256805672942514e+02 -8.4895436190253065e+01
24 5.3189619644797098e+01 -3.1928260088316540e+02 1.6758174394438498e+02
25 -2.2206755381100328e+02 3.5748449127831321e+01 -1.8669001511952405e+02
26 1.6886735000935209e+02 2.8352549096344302e+02 1.9088828192264852e+01
27 8.0791097396502110e+01 -3.4145820848332988e+02 1.3823799113869208e+02
28 -2.7341726154320116e+02 1.1750274135971229e+02 -1.8499697414648216e+02
29 1.9263223000268806e+02 2.2396045020016581e+02 4.6755745272658565e+01
run_vdwl: 105.769870653234
run_coul: 0
run_stress: ! |2-
5.5919886341401138e+02 5.9056277429748297e+02 3.1556412799897203e+02 -3.2712598325824143e+02 -5.7456535749279233e+01 1.3388321144586834e+02
run_forces: ! |2
1 1.2622577840854714e+01 7.2306152095506903e+01 5.1769027477994335e+01
2 1.5111286588611829e+01 1.1521466961735610e+01 -1.8434221843849684e+01
3 -2.9785865257622436e+02 1.5761055970006069e+02 1.0159294246172287e+02
4 -4.3795721911063037e+00 1.5878306538385780e+00 -3.1596999407686672e+00
5 -9.5071790273647028e-01 -1.4384908245629466e+00 5.4249439302793379e+00
6 1.9467784787513247e+02 -1.6889033651714735e+02 -1.5959182509696740e+02
7 5.5989145131974816e-01 -2.9221015393805496e+00 -1.4498033502167790e+01
8 -3.0623870714029255e+01 3.0924217565886220e+01 4.0597797245425369e+01
9 8.5808028467165798e+00 1.0656401306446934e+01 3.9380906132616040e+01
10 7.1399064824194994e+01 -7.6240017026572815e+01 -6.2756068590520222e+01
11 -3.6075629424513789e+00 -4.5730802480655965e+00 -9.2804470665442800e+00
12 6.6930673996903005e+00 5.1681293769967382e+00 -3.7755027135657038e+00
13 3.5483144276309622e+00 -1.3439679938041256e+00 -5.3395540960037874e-02
14 -1.3689466943334485e+00 2.2046638215986786e-01 -3.4984532715968801e+00
15 -1.8924963590809024e-01 4.0245776731453899e+00 1.5176965343067166e+00
16 3.1183467182781921e+01 -4.2137510917953882e+01 1.9157672319256250e+01
17 -5.3668488492829391e+00 3.5478069644324060e+00 1.5597950165237275e+01
18 -1.6449475041133567e-02 -2.6608771633793087e-02 2.2963405901219255e-02
19 2.3563475613184851e-04 -5.7083898477123822e-06 1.0194085847430878e-03
20 -6.1262823675532394e-04 -5.9264442034338664e-04 2.2734457428664768e-04
21 -6.5968572733843196e+00 -8.4218337453890193e+00 2.8199418649066065e+01
22 -1.3103053873612744e+01 -3.1051875366645176e+00 -2.1422496054647837e+01
23 1.9691608113258347e+01 1.1536423242212930e+01 -6.7678787066037884e+00
24 9.6021427524893372e+00 -2.5736123640772611e+01 1.7476473623252115e+01
25 -2.1697758784945854e+01 4.1408174402756943e+00 -1.8717977235982890e+01
26 1.2083784780634586e+01 2.1585943205769777e+01 1.2200057474152532e+00
27 1.3277093755251768e+00 -2.8209541991146107e+01 7.8324357336334520e+00
28 -1.7285320765557636e+01 8.1620186911777957e+00 -1.1711536653507673e+01
29 1.5963673213253486e+01 2.0052587846257904e+01 3.8760560384175684e+00
...

90
unittest/force-styles/tests/mol-pair-lj_smooth.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:34:30 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/smooth
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/smooth 8.0 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 749.235620806206
init_coul: 0
init_stress: ! |2-
2.1793844379835768e+03 2.1988922741449392e+03 4.6653980846747309e+03 -7.5956502661369655e+02 2.4751855764033625e+01 6.6652015106265185e+02
init_forces: ! |2
1 -2.3333378790343556e+01 2.6994573087559155e+02 3.3272828375786872e+02
2 1.5828554511743937e+02 1.3025008486396493e+02 -1.8629682090724560e+02
3 -1.3528898599245824e+02 -3.8704318190372862e+02 -1.4568981198404830e+02
4 -7.8711077520716843e+00 2.1350503289890881e+00 -5.5954538819467858e+00
5 -2.5176733037359735e+00 -4.0521531460179592e+00 1.2152702376465506e+01
6 -8.3190665562047570e+02 9.6394165349388823e+02 1.1509101492424434e+03
7 5.8203416066164436e+01 -3.3609013622052356e+02 -1.7179626006587682e+03
8 1.4451392646293453e+02 -1.0927476052490422e+02 3.9990594285329485e+02
9 7.9156945283109010e+01 8.5273009784086483e+01 3.5032175698457496e+02
10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
11 -2.3530157262824205e+00 -5.9077640101985134e+00 -9.6590723962425908e+00
12 1.7527155197359406e+01 1.0633119514682480e+01 -7.9254397903886158e+00
13 8.0986409234757879e+00 -3.2098088482427687e+00 -1.4896397620358903e-01
14 -3.3852721312308827e+00 6.8636182628521725e-01 -8.7507191225148926e+00
15 -2.0454999188607303e-01 8.4846165523012154e+00 3.0131615419840623e+00
16 4.6326331471821715e+02 -3.3087730568105320e+02 -1.1893030173273087e+03
17 -4.5334322060815100e+02 3.1554297957057543e+02 1.2058423415969289e+03
18 -1.8829068902179034e-02 -3.3301733897135796e-02 3.0889146495891126e-02
19 3.1925284944966307e-04 -2.3715330554589001e-04 1.7428356735664362e-03
20 -9.9572559015300658e-04 -1.0276219625486355e-03 3.6937823641094427e-04
21 -7.1566317792176022e+01 -8.1615722646485025e+01 2.2589580380521406e+02
22 -1.0808841116768072e+02 -2.6193796618424045e+01 -1.6957912540840840e+02
23 1.7964463681018702e+02 1.0782102891816716e+02 -5.6305811112193297e+01
24 3.6591344282775346e+01 -2.1181597503451698e+02 1.1218316009481127e+02
25 -1.4851496568744088e+02 2.3907130650001214e+01 -1.2485640750225686e+02
26 1.1191134278484607e+02 1.8789783997897328e+02 1.2650141917542651e+01
27 5.1810556888375629e+01 -2.2705478382763954e+02 9.0849114461863849e+01
28 -1.8041315308300508e+02 7.7534078237359694e+01 -1.2206962621857849e+02
29 1.2861063646262821e+02 1.4952717884185427e+02 3.1216037219026877e+01
run_vdwl: 146.140201104582
run_coul: 0
run_stress: ! |2-
6.2607869255854428e+02 6.7185935716209224e+02 4.8484672980964689e+02 -3.1994875670441837e+02 -2.8454125838604742e+01 1.2292130538864528e+02
run_forces: ! |2
1 1.2964027666668644e+01 8.0892473836186625e+01 6.0323178333978760e+01
2 1.8550227128203201e+01 1.4016237299764452e+01 -2.2757522969597570e+01
3 -2.4823735994055684e+02 1.0508780865668027e+02 8.6172401416640668e+01
4 -8.6006897788338179e+00 3.1744185838912187e+00 -6.2092171417158557e+00
5 -1.7308351659069339e+00 -2.5575770135257994e+00 1.0273461780840321e+01
6 1.1683407005002351e+02 -9.8726827964031244e+01 -1.4208743884798838e+02
7 3.8041578104045111e+00 -1.0704952899782750e+01 -4.2399882223710534e+01
8 -1.9935816442375188e+01 1.9886802580668885e+01 5.5348114205810440e+01
9 1.1205804476223435e+01 1.3198927883778676e+01 4.9879830771072960e+01
10 6.4812481447547484e+01 -7.6374989318931966e+01 -7.5660087772570876e+01
11 -6.2988689994396125e+00 -8.0952570014100260e+00 -1.6391410822211562e+01
12 1.4369425065670107e+01 1.2193286965194813e+01 -8.2527851907755192e+00
13 7.3377072687712763e+00 -2.7955027860950659e+00 -1.0299063707022700e-01
14 -2.7952431432511928e+00 4.3888488369497097e-01 -7.1101002094132086e+00
15 -3.9779897756476146e-01 8.1106017384357578e+00 3.0711122406850242e+00
16 5.2787469708283275e+01 -6.7733541455041035e+01 1.5088305872904641e+01
17 -1.4633172234372394e+01 1.0014125749436921e+01 4.0800214573633710e+01
18 -1.8028153526068517e-02 -3.1478003036874300e-02 2.9497503702109903e-02
19 2.5608665018438527e-04 -2.4060786218484977e-04 1.6747466032127258e-03
20 -8.8119691756921635e-04 -9.1957330234813809e-04 3.6010929876267243e-04
21 -9.9361885123522189e+00 -1.2017934732110618e+01 3.8871119112785586e+01
22 -1.8317762559806862e+01 -4.4399907151191718e+00 -2.9440612297434306e+01
23 2.8242479060889675e+01 1.6470727201178818e+01 -9.4179917526157304e+00
24 1.2413241765502574e+01 -3.6423445235111693e+01 2.3794829786222476e+01
25 -3.0031404924460354e+01 5.3796420063449064e+00 -2.5778429443332506e+01
26 1.7604730358636736e+01 3.1032212583348112e+01 1.9586506054247899e+00
27 3.4726778116541972e+00 -3.8995406248953039e+01 1.1703140923859431e+01
28 -2.5472483864251586e+01 1.1754686271616464e+01 -1.7174775925733577e+01
29 2.2007778188486551e+01 2.7247227314092985e+01 5.4673532507069602e+00
...

90
unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:34:30 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/smooth
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/smooth 8.0 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 749.235620806206
init_coul: 0
init_stress: ! |2-
2.1793844379835768e+03 2.1988922741449392e+03 4.6653980846747309e+03 -7.5956502661369655e+02 2.4751855764033625e+01 6.6652015106265185e+02
init_forces: ! |2
1 -2.3333378790343556e+01 2.6994573087559155e+02 3.3272828375786872e+02
2 1.5828554511743937e+02 1.3025008486396493e+02 -1.8629682090724560e+02
3 -1.3528898599245824e+02 -3.8704318190372862e+02 -1.4568981198404830e+02
4 -7.8711077520716843e+00 2.1350503289890881e+00 -5.5954538819467858e+00
5 -2.5176733037359735e+00 -4.0521531460179592e+00 1.2152702376465506e+01
6 -8.3190665562047570e+02 9.6394165349388823e+02 1.1509101492424434e+03
7 5.8203416066164436e+01 -3.3609013622052356e+02 -1.7179626006587682e+03
8 1.4451392646293453e+02 -1.0927476052490422e+02 3.9990594285329485e+02
9 7.9156945283109010e+01 8.5273009784086483e+01 3.5032175698457496e+02
10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
11 -2.3530157262824205e+00 -5.9077640101985134e+00 -9.6590723962425908e+00
12 1.7527155197359406e+01 1.0633119514682480e+01 -7.9254397903886158e+00
13 8.0986409234757879e+00 -3.2098088482427687e+00 -1.4896397620358903e-01
14 -3.3852721312308827e+00 6.8636182628521725e-01 -8.7507191225148926e+00
15 -2.0454999188607303e-01 8.4846165523012154e+00 3.0131615419840623e+00
16 4.6326331471821715e+02 -3.3087730568105320e+02 -1.1893030173273087e+03
17 -4.5334322060815100e+02 3.1554297957057543e+02 1.2058423415969289e+03
18 -1.8829068902179034e-02 -3.3301733897135796e-02 3.0889146495891126e-02
19 3.1925284944966307e-04 -2.3715330554589001e-04 1.7428356735664362e-03
20 -9.9572559015300658e-04 -1.0276219625486355e-03 3.6937823641094427e-04
21 -7.1566317792176022e+01 -8.1615722646485025e+01 2.2589580380521406e+02
22 -1.0808841116768072e+02 -2.6193796618424045e+01 -1.6957912540840840e+02
23 1.7964463681018702e+02 1.0782102891816716e+02 -5.6305811112193297e+01
24 3.6591344282775346e+01 -2.1181597503451698e+02 1.1218316009481127e+02
25 -1.4851496568744088e+02 2.3907130650001214e+01 -1.2485640750225686e+02
26 1.1191134278484607e+02 1.8789783997897328e+02 1.2650141917542651e+01
27 5.1810556888375629e+01 -2.2705478382763954e+02 9.0849114461863849e+01
28 -1.8041315308300508e+02 7.7534078237359694e+01 -1.2206962621857849e+02
29 1.2861063646262821e+02 1.4952717884185427e+02 3.1216037219026877e+01
run_vdwl: 146.140201104582
run_coul: 0
run_stress: ! |2-
6.2607869255854428e+02 6.7185935716209224e+02 4.8484672980964689e+02 -3.1994875670441837e+02 -2.8454125838604742e+01 1.2292130538864528e+02
run_forces: ! |2
1 1.2964027666668644e+01 8.0892473836186625e+01 6.0323178333978760e+01
2 1.8550227128203201e+01 1.4016237299764452e+01 -2.2757522969597570e+01
3 -2.4823735994055684e+02 1.0508780865668027e+02 8.6172401416640668e+01
4 -8.6006897788338179e+00 3.1744185838912187e+00 -6.2092171417158557e+00
5 -1.7308351659069339e+00 -2.5575770135257994e+00 1.0273461780840321e+01
6 1.1683407005002351e+02 -9.8726827964031244e+01 -1.4208743884798838e+02
7 3.8041578104045111e+00 -1.0704952899782750e+01 -4.2399882223710534e+01
8 -1.9935816442375188e+01 1.9886802580668885e+01 5.5348114205810440e+01
9 1.1205804476223435e+01 1.3198927883778676e+01 4.9879830771072960e+01
10 6.4812481447547484e+01 -7.6374989318931966e+01 -7.5660087772570876e+01
11 -6.2988689994396125e+00 -8.0952570014100260e+00 -1.6391410822211562e+01
12 1.4369425065670107e+01 1.2193286965194813e+01 -8.2527851907755192e+00
13 7.3377072687712763e+00 -2.7955027860950659e+00 -1.0299063707022700e-01
14 -2.7952431432511928e+00 4.3888488369497097e-01 -7.1101002094132086e+00
15 -3.9779897756476146e-01 8.1106017384357578e+00 3.0711122406850242e+00
16 5.2787469708283275e+01 -6.7733541455041035e+01 1.5088305872904641e+01
17 -1.4633172234372394e+01 1.0014125749436921e+01 4.0800214573633710e+01
18 -1.8028153526068517e-02 -3.1478003036874300e-02 2.9497503702109903e-02
19 2.5608665018438527e-04 -2.4060786218484977e-04 1.6747466032127258e-03
20 -8.8119691756921635e-04 -9.1957330234813809e-04 3.6010929876267243e-04
21 -9.9361885123522189e+00 -1.2017934732110618e+01 3.8871119112785586e+01
22 -1.8317762559806862e+01 -4.4399907151191718e+00 -2.9440612297434306e+01
23 2.8242479060889675e+01 1.6470727201178818e+01 -9.4179917526157304e+00
24 1.2413241765502574e+01 -3.6423445235111693e+01 2.3794829786222476e+01
25 -3.0031404924460354e+01 5.3796420063449064e+00 -2.5778429443332506e+01
26 1.7604730358636736e+01 3.1032212583348112e+01 1.9586506054247899e+00
27 3.4726778116541972e+00 -3.8995406248953039e+01 1.1703140923859431e+01
28 -2.5472483864251586e+01 1.1754686271616464e+01 -1.7174775925733577e+01
29 2.2007778188486551e+01 2.7247227314092985e+01 5.4673532507069602e+00
...

101
unittest/force-styles/tests/mol-pair-morse.yaml Normal file
View File

@ -0,0 +1,101 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 06:16:31 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair morse
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: morse 8.0
pair_coeff: ! |
1 1 0.0202798941614106 2.78203488021395 2.725417159299
1 2 0.0101167811264648 3.9793050302425 1.90749569018897
1 3 0.0202934330695928 2.43948720203264 3.10711749999622
1 4 0.0175731334238374 2.48316585521317 3.05258880102438
1 5 0.0175731334238374 2.48316585521317 3.05258880102438
2 2 0.00503064360487288 6.98433077606902 1.08960295117864
2 3 0.0101296013842819 3.31380153807866 2.28919067558352
2 4 0.00497405122588691 14.0508902925745 0.544416409093563
2 5 0.00877114211614446 3.39491256196178 2.23466262511073
3 3 0.0203039874239943 2.17204344301477 3.48881895084762
3 4 0.0175825321440736 2.20660439192238 3.43428999287994
3 5 0.0175825321440736 2.20660439192238 3.43428999287994
4 4 0.0152259201379927 2.24227873774009 3.37976131582396
4 5 0.0152259201379927 2.24227873774009 3.37976131582396
5 5 0.0152259201379927 2.24227873774009 3.37976131582396
extract: ! |
d0 2
r0 2
alpha 2
natoms: 29
init_vdwl: 110.576232937435
init_coul: 0
init_stress: ! |2-
2.0965665191613445e+02 2.1015016148935857e+02 3.3202348338929278e+02 -3.7942645585905737e+01 2.3588839570240719e+01 3.0835781103486081e+01
init_forces: ! |2
1 -3.0480709682095291e+00 2.7921974214223393e+01 3.5405527986630240e+01
2 1.7192246011605949e+01 1.4143557581964945e+01 -2.0236514219963393e+01
3 -1.4198381874505039e+01 -3.5992271344052199e+01 -1.4439948093223382e+01
4 -3.5571543951760378e+00 9.2208514222948379e-01 -2.5349681979265641e+00
5 -1.1301072604381039e+00 -1.9175172428719969e+00 5.0830194514731000e+00
6 -4.9081805568959687e+01 5.2933353796629611e+01 4.4324761269395573e+01
7 -6.5863605652531099e-01 -1.4367994789105403e+01 -9.1085594736166968e+01
8 1.1150814663539945e+00 -4.4339848027140745e+00 2.5401313726452997e+01
9 7.4783930935585099e+00 8.0676720300724192e+00 3.3115612041326422e+01
10 3.3188057087805312e+01 -4.4107422610166623e+01 -1.2533250518474816e+01
11 -9.8644754290833137e-01 -2.5309184688937494e+00 -4.1172191243363931e+00
12 7.4159383282914888e+00 3.1970607429103959e+00 -3.0999788719467620e+00
13 3.7535455060420184e+00 -1.4897927831796498e+00 -6.7477453138761703e-02
14 -1.5383546573660172e+00 3.0912292773683270e-01 -3.9556251534581324e+00
15 -8.5848624302640286e-02 3.9007406257232056e+00 1.3813013511575942e+00
16 2.9105970512226857e+01 -2.3344116920416919e+01 -6.1783782227189036e+01
17 -2.4933891137219714e+01 1.6819234606512570e+01 6.9127580001745855e+01
18 -2.0466341468976017e-02 -3.1692658930835456e-02 2.7200875857396303e-02
19 2.4436291614709680e-04 2.0012903546655865e-04 1.5669678987210038e-04
20 -2.8081947382904829e-04 -2.4223818750341089e-04 -4.8875360531423443e-05
21 -7.8516016151835446e+00 -9.3115965162962890e+00 2.6685444742267407e+01
22 -1.2867736365517779e+01 -3.1182930699032401e+00 -2.0188464469818594e+01
23 2.0716179059506484e+01 1.2433662272926973e+01 -6.4932678012996510e+00
24 5.1336976022525898e+00 -2.4468540227978909e+01 1.3657836286125587e+01
25 -1.7989393885274840e+01 2.8952531921359532e+00 -1.5124698757796281e+01
26 1.2846154844200846e+01 2.1568770430469140e+01 1.4520235357388371e+00
27 4.7651790357913413e+00 -2.6604506061914726e+01 9.9133183430581937e+00
28 -2.0185283324331216e+01 8.6749457172768381e+00 -1.3657622292205492e+01
29 1.5422773526309053e+01 1.7931256324764902e+01 3.7433644842857023e+00
run_vdwl: 98.4173659727247
run_coul: 0
run_stress: ! |2-
1.9601409825764244e+02 1.9700352340793867e+02 2.9154284456666102e+02 -3.7890862068884516e+01 2.2194711647529434e+01 2.9595945401409004e+01
run_forces: ! |2
1 -1.2307232908171140e+00 2.6447499604123792e+01 3.0470800988824852e+01
2 1.4299083252799704e+01 1.1826264809267556e+01 -1.6429998371091589e+01
3 -1.4157388308806942e+01 -3.1600857564116438e+01 -1.2693607798578579e+01
4 -3.3658701232884636e+00 8.8274427095692809e-01 -2.4548191697219108e+00
5 -1.0445920667596209e+00 -1.7759542284198366e+00 4.8041006695477559e+00
6 -4.3663248915575750e+01 4.6750257813837699e+01 3.2568898523181730e+01
7 -1.1941585252067125e-01 -1.2508304303814786e+01 -7.4567460991176873e+01
8 -2.8365089471509214e-01 -2.4283979863317655e+00 2.4825226034160149e+01
9 6.4234184494220852e+00 6.6360503305956495e+00 2.7951975466134691e+01
10 3.0610662535207027e+01 -4.1069618937762037e+01 -1.2566492808646194e+01
11 -9.5038761635530500e-01 -2.2898897318967251e+00 -3.7835192659808552e+00
12 7.2054240205507911e+00 3.1352365394706498e+00 -3.4732363827171837e+00
13 3.5724625921834581e+00 -1.3512903536346499e+00 -5.3544979287141810e-02
14 -1.3844723448954175e+00 2.2392513620749629e-01 -3.5288110787305649e+00
15 -1.6704585547662304e-01 3.8585136572758363e+00 1.4472031468930326e+00
16 2.5395500733365513e+01 -2.1203013326039397e+01 -5.1476844050837393e+01
17 -2.1109003525403882e+01 1.4497432185225815e+01 5.8945083044906688e+01
18 -2.0411066352797054e-02 -3.1623199720373009e-02 2.7105749669223678e-02
19 1.8505526918757687e-04 1.5148739166929051e-04 1.4466635015436468e-04
20 -2.1725954571798952e-04 -1.8964940343340269e-04 -3.4850035544525785e-05
21 -7.1560637225634522e+00 -7.8117345647459393e+00 2.3472478984082034e+01
22 -1.1620561400949969e+01 -2.9918170109617419e+00 -1.7768473766611599e+01
23 1.8773358841033328e+01 1.0807449311421589e+01 -5.7001611255271971e+00
24 5.8670747051779903e+00 -2.2854071160991367e+01 1.3389356812028607e+01
25 -1.7841968973681702e+01 2.5813804372924047e+00 -1.5089203976763809e+01
26 1.1965180488998783e+01 2.0268154591354669e+01 1.6847641157829507e+00
27 4.4982247159202604e+00 -2.3705153120939599e+01 8.3847072928631317e+00
28 -1.7971511804048767e+01 7.7287341482634551e+00 -1.1947618540558626e+01
29 1.3475957631829143e+01 1.5978120816092874e+01 3.5619816618400466e+00
...

91
unittest/force-styles/tests/mol-pair-soft.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 06:22:52 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: soft 8.0
pair_coeff: ! |
1 1 0.4 4.0
2 2 0.1 2.0
2 4 0.1 1.0
3 3 0.4 3.2
4 4 0.3 3.1
5 5 0.3 3.1
extract: ! |
a 2
natoms: 29
init_vdwl: 1.84744817921225
init_coul: 0
init_stress: ! |2-
2.6985212108047096e+00 1.8929069643988077e+00 1.7058942753638846e+00 -6.5932149182557875e-01 6.7921581099237543e-02 -3.2192722305869170e-01
init_forces: ! |2
1 2.8065059411338959e-02 1.4475400640818467e-01 6.2167976642541665e-02
2 3.5911509159733825e-02 7.5792446542598854e-02 -1.6618358082877357e-02
3 -1.4978210463219779e-01 6.4481690232657984e-02 4.0565044686902113e-02
4 -7.6956178069581604e-02 5.6986638675930908e-03 -4.0814530409352151e-02
5 -4.0306591454846857e-02 -4.0167644420758424e-02 7.2397076865240495e-02
6 -2.7680420938296790e-01 2.5803299543823072e-02 -7.6840385376372625e-02
7 -2.4311862474414389e-01 6.9534442210756123e-02 -2.5757742214265328e-01
8 -1.4609308552009195e-01 3.5839567510574058e-02 8.7965658071998507e-02
9 -2.2929283546198997e-02 5.7589458497830828e-02 1.4659458498861072e-01
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11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
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13 8.7385440814045964e-02 1.4369146254701298e-02 -3.2854342757696768e-02
14 5.4238600872785710e-02 1.2802731437212927e-02 -1.1831929886630289e-01
15 1.2787389224046808e-01 1.0432267515211492e-01 7.7710287049113339e-04
16 9.3724777378964522e-02 -2.2611686804396253e-01 1.2700219209206529e-01
17 2.1704452138768593e-02 -8.0574301376769353e-02 1.7555546790510568e-01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 -1.5429553120582700e-02 -1.3201999530845885e-02 -3.8812356720092350e-03
20 1.5429553120582700e-02 1.3201999530845885e-02 3.8812356720092350e-03
21 -5.9237200537052750e-03 -7.4084310160892428e-03 2.2124250397136089e-02
22 -2.9672881568896178e-02 -1.1298549967770084e-02 -2.4947019320590125e-02
23 3.5596601622601455e-02 1.8706980983859325e-02 2.8227689234540335e-03
24 5.0712775121559053e-03 -1.9757475974717414e-02 1.1753823978318308e-02
25 -3.1967679147319392e-02 -7.0718964196126964e-03 -2.2042768641089366e-02
26 2.6896401635163485e-02 2.6829372394330111e-02 1.0288944662771058e-02
27 2.6771292067361979e-03 -2.1880100266431633e-02 7.4597018341065590e-03
28 -3.4007977163362471e-02 1.3475065504780902e-03 -1.9395024081220218e-02
29 3.1330847956626273e-02 2.0532593715953545e-02 1.1935322247113659e-02
run_vdwl: 1.83829828942125
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
1 2.7626736118196951e-02 1.4393320832535667e-01 6.1549716299969727e-02
2 3.6117855438409743e-02 7.4101092202603608e-02 -1.5982378744262574e-02
3 -1.4724464325147221e-01 6.3219011620168297e-02 4.0388108895068615e-02
4 -7.6142171668294706e-02 5.6496466639128981e-03 -4.0386869007112844e-02
5 -4.0845938192134723e-02 -3.9805571389576196e-02 7.1745451157293180e-02
6 -2.7527768022693161e-01 2.5778246462400661e-02 -7.7040603979213237e-02
7 -2.4250670528501000e-01 6.8897598543317229e-02 -2.5678447165959417e-01
8 -1.4768375175165319e-01 3.4263039142501096e-02 8.6711776256619397e-02
9 -2.4526067920006105e-02 5.8596447742611704e-02 1.4573287230011606e-01
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11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
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15 1.3339128203385975e-01 1.0558053320609068e-01 2.3707977032699952e-05
16 9.4366892717143866e-02 -2.2462180300122347e-01 1.2495235545192762e-01
17 2.2006631662853070e-02 -7.9908294230480917e-02 1.7497290857984224e-01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 -1.3898431312129608e-02 -1.2070560777062287e-02 -3.3245364297847099e-03
20 1.3898431312129608e-02 1.2070560777062287e-02 3.3245364297847099e-03
21 -5.8721416852572598e-03 -6.8221851033155260e-03 2.1661339404847622e-02
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23 3.5510364576675703e-02 1.8075009297220598e-02 2.7964051311091332e-03
24 5.0213385208849031e-03 -1.9249804126643937e-02 1.1342934749424504e-02
25 -3.2261395726667752e-02 -7.9697928334289368e-03 -2.2443097170728836e-02
26 2.7240057205782847e-02 2.7219596960072874e-02 1.1100162421304330e-02
27 2.8815022657343505e-03 -2.1811274153260882e-02 7.0034740967186253e-03
28 -3.4289853071041654e-02 1.1414224698740975e-03 -1.9420628895038074e-02
29 3.1408350805307308e-02 2.0669851683386784e-02 1.2417154798319450e-02
...

93
unittest/force-styles/tests/mol-pair-ufm.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 07:56:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair ufm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: ufm 8.0
pair_coeff: ! |
1 1 45 1
2 2 2.5 0.5
2 4 1.25 0.3
3 3 90 1.2
4 4 50 1.2
5 5 50 1.2
extract: ! |
epsilon 2
sigma 2
scale 2
natoms: 29
init_vdwl: 15.9448178985075
init_coul: 0
init_stress: ! |2-
1.9732282556036175e+01 1.9835191003877362e+01 2.7171236603180098e+01 -6.0276271530964340e+00 2.5967187784084929e+00 -8.1372045900773349e-01
init_forces: ! |2
1 4.5504248628334903e-01 3.4810456499439786e+00 2.2933676689669587e+00
2 7.6305168829957026e-01 6.3530317978445050e-01 -8.9036825876478831e-01
3 -1.8690601375791762e+00 -2.1645243477399765e+00 -6.8190730045491799e-01
4 -4.9060182878861497e-01 6.5876976602437076e-02 -3.5503868870755761e-01
5 -2.0102869525213915e-01 -3.8949773372359570e-01 6.2535384203678079e-01
6 -2.6274409039041418e+00 2.4336497785248898e+00 1.0369661611270873e+00
7 -1.3560259995068289e+00 -1.2772656392333670e-01 -7.1023140339542641e+00
8 -6.4025705488694629e-01 1.0679865652191836e-01 4.5451315353321204e+00
9 2.9507058002930570e-01 3.4981430259329627e-01 1.3803472304944715e+00
10 1.6374694484178089e+00 -3.0558458419429053e+00 -1.3354748713256701e+00
11 -1.0758177441827732e-01 -3.4994788188976184e-01 -5.1197568645668567e-01
12 2.5492171186156019e+00 6.5886771199024263e-01 -1.0862959541524593e+00
13 4.7621167365961320e-01 -1.8587205385870362e-01 -1.0222940193228331e-02
14 -1.7603608882946584e-01 4.3504499871130406e-02 -5.0281518244465484e-01
15 4.5361490089936077e-02 5.1848034510437291e-01 1.5415051650370429e-01
16 2.1328814585282205e+00 -2.1866672606821682e+00 -2.4060706185663778e+00
17 -8.9999804484173351e-01 1.4743507307760853e-01 4.8534606303597769e+00
18 1.2106041473247691e-02 1.8842262895887824e-02 -8.5584514737465592e-03
19 -1.3385261603705734e-04 -1.1135664238248275e-04 -4.7773605824832037e-05
20 1.4175280884626526e-04 1.2599331315280051e-04 1.4735526619335452e-05
21 -3.0992491483280571e-01 -3.7873259082555194e-01 1.1107164955435957e+00
22 -5.3868102728249767e-01 -1.3058785720297120e-01 -8.4490111696627568e-01
23 8.4861881376462789e-01 5.0930289141035923e-01 -2.6583104815819147e-01
24 2.3873703064906404e-01 -1.0027550706486636e+00 5.8324803300429706e-01
25 -7.6174385767345199e-01 1.2255216806610444e-01 -6.4030765955815661e-01
26 5.2462722077066415e-01 8.8068125955598875e-01 5.9367518146113858e-02
27 1.6145714500530384e-01 -1.1022323446883984e+00 3.9068430664596004e-01
28 -8.1023255837556163e-01 3.4809165087801702e-01 -5.4818142230389000e-01
29 6.4875279039251865e-01 7.5412850363458084e-01 1.5750233339920508e-01
run_vdwl: 15.8616853432207
run_coul: 0
run_stress: ! |2-
1.9704622560525500e+01 1.9754158723084281e+01 2.6918293581501548e+01 -5.9193995790449732e+00 2.5978531689912998e+00 -6.8056943099087752e-01
run_forces: ! |2
1 4.6903795102238893e-01 3.4471790043074155e+00 2.2640326341430215e+00
2 7.6427680253286634e-01 6.4702697653716934e-01 -8.6215350378922051e-01
3 -1.8902490585622824e+00 -2.1559409924348119e+00 -6.9086875111459189e-01
4 -4.7430793207488930e-01 6.2813433399308227e-02 -3.5076010872032221e-01
5 -1.9879364631586235e-01 -3.8501258616973499e-01 6.1824037742347249e-01
6 -2.5716612036374440e+00 2.4177563896101719e+00 1.0062676333138174e+00
7 -1.3347634312538770e+00 -1.4511347465531174e-01 -6.9675921787319837e+00
8 -7.1498788348429509e-01 1.5391724346667593e-01 4.4685151545430370e+00
9 2.9615072254263686e-01 3.3708016766855387e-01 1.3713681175110519e+00
10 1.6655332876219688e+00 -3.0788062316905531e+00 -1.3504181585572872e+00
11 -1.0306905364905536e-01 -3.3356589147782040e-01 -4.8759025549290741e-01
12 2.5169000137107895e+00 6.4582882727212410e-01 -1.1056167824067793e+00
13 4.7054556829988514e-01 -1.7465871278068992e-01 -8.8125330381007318e-03
14 -1.7032572507595736e-01 3.5259835099716995e-02 -4.8334906008812817e-01
15 4.2767520433916968e-02 5.2350958298539818e-01 1.6209825101785580e-01
16 2.1143962306578636e+00 -2.1840227122816378e+00 -2.4240301278985545e+00
17 -8.9533735300142869e-01 1.6722226177508540e-01 4.8470364684175822e+00
18 1.2261297596017708e-02 1.9073134618042799e-02 -8.6622912414690278e-03
19 -9.2155271780368733e-05 -7.6243732200517104e-05 -3.8917607684509680e-05
20 8.7189700241686489e-05 7.8281328511723715e-05 9.4703340946688672e-06
21 -3.1869976742612299e-01 -3.5843123331627225e-01 1.1070634590860970e+00
22 -5.5867106087024820e-01 -1.4541411463906775e-01 -8.4593741645822229e-01
23 8.7738409629915826e-01 5.0382698964562944e-01 -2.6114213167044648e-01
24 2.6498504176502491e-01 -1.0258227472014936e+00 6.0360128434208293e-01
25 -8.0774237261472659e-01 1.1152388846740779e-01 -6.8104225005845753e-01
26 5.4439728655438058e-01 9.1478096833295830e-01 7.9776496092276342e-02
27 1.7993245937868463e-01 -1.1162011028189709e+00 3.7656761514775627e-01
28 -8.3013122622639413e-01 3.5173620238034337e-01 -5.5033868810132658e-01
29 6.5017640134854016e-01 7.6445285630405291e-01 1.7377619360333854e-01
...

89
unittest/force-styles/tests/mol-pair-yukawa.yaml Normal file
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@ -0,0 +1,89 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 18:01:12 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair yukawa
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: yukawa 2.0 8.0
pair_coeff: ! |
1 1 100.0
2 2 1.0
2 4 0.2
3 3 350.0
4 4 250.0
5 5 250.0
extract: ! ""
natoms: 29
init_vdwl: 12.1140092545333
init_coul: 0
init_stress: ! |2-
1.5340283897676171e+01 1.5286756739439106e+01 2.0087158519042458e+01 -4.8365264950233238e+00 1.3285673835968570e+00 -4.5678403668669543e-01
init_forces: ! |2
1 2.3869404989361082e-01 2.4974819612535493e+00 1.4483647655555152e+00
2 4.3730528059976720e-01 4.1898104214730286e-01 -4.8664683716446089e-01
3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01
4 -3.4346983861500635e-01 2.2942122345247163e-02 -2.3551452546509499e-01
5 -1.8012880393025041e-01 -2.3749729580708490e-01 4.0400600035542561e-01
6 -2.1639702900477360e+00 1.8980939399760934e+00 1.2714184627324070e+00
7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00
8 -3.8827955221479316e-01 3.1426728532389085e-02 2.8394041351918178e+00
9 1.5368263344978775e-01 2.1865490459365688e-01 8.8769541289220777e-01
10 1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01
11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01
12 1.9044005469032417e+00 4.0834439156564895e-01 -6.5603032625832958e-01
13 3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02
14 -1.7682143171145703e-02 4.8159764902001065e-02 -3.9838676151917851e-01
15 1.7475186441612350e-01 3.8040978212159116e-01 5.4401174874445610e-02
16 1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00
17 -7.4058571445730048e-01 1.2831409932683097e-01 3.8350153767982564e+00
18 8.8747566236698133e-02 1.4330079958611378e-01 -9.6006094654911278e-02
19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02
20 1.6425234257211201e-02 1.5552452664103624e-02 -1.5423196983825205e-03
21 -1.7755994496717462e-01 -2.5448522901203424e-01 6.6811268477306107e-01
22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01
23 5.3935430069767432e-01 3.2087311244015737e-01 -1.5937976712249299e-01
24 1.7128322642385302e-01 -6.0775234175455051e-01 3.9943742593156972e-01
25 -4.6938148762176046e-01 7.5551014829863247e-02 -3.8064722986340110e-01
26 3.3714308699883677e-01 5.5247445857621902e-01 4.3854186832049238e-02
27 9.4797146110160047e-02 -6.8646247310384589e-01 2.4639304651374588e-01
28 -5.1616210292097298e-01 2.1221625027252755e-01 -3.4651058440874610e-01
29 4.1219979792460537e-01 4.6817817771676995e-01 1.0395196284048441e-01
run_vdwl: 12.0568557171451
run_coul: 0
run_stress: ! |2-
1.5330000071826197e+01 1.5239894051288136e+01 1.9897262789051808e+01 -4.7587838511570570e+00 1.3293139763213948e+00 -3.6500487827547595e-01
run_forces: ! |2
1 2.4975440071812444e-01 2.4792701761727871e+00 1.4325644398779867e+00
2 4.3722176194250578e-01 4.2270920801895068e-01 -4.7047803648254372e-01
3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01
4 -3.3441758497253044e-01 2.1746063589894216e-02 -2.3341724720843662e-01
5 -1.7902515320967879e-01 -2.3570567001146420e-01 4.0022831379592089e-01
6 -2.1131663779213752e+00 1.8738175513340289e+00 1.2185758983803003e+00
7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00
8 -4.5689695827862370e-01 7.2729060242302149e-02 2.7897946190178557e+00
9 1.5181644796517385e-01 2.1252275080244398e-01 8.8106700117376502e-01
10 1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01
11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01
12 1.8849845925556798e+00 4.0051218037170749e-01 -6.6606866421666999e-01
13 3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02
14 -1.7055234529525065e-02 4.3269029062384674e-02 -3.8697701850574379e-01
15 1.7869578995751320e-01 3.8596685663725833e-01 5.7300850943067409e-02
16 1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00
17 -7.3877483193751703e-01 1.4523777955675660e-01 3.8371392727298597e+00
18 8.9747195983243683e-02 1.4449283346224664e-01 -9.6968621917516526e-02
19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02
20 1.4949572105708266e-02 1.4324580084895622e-02 -1.4930986692723782e-03
21 -1.8461121263224514e-01 -2.4356169781155593e-01 6.6889447440320360e-01
22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01
23 5.6011812529580063e-01 3.1907494235924094e-01 -1.5756674673910209e-01
24 1.9136147522334027e-01 -6.2910044529930087e-01 4.1784800880923728e-01
25 -5.0574657365861708e-01 6.9048712650996977e-02 -4.1281223901052716e-01
26 3.5337381289277175e-01 5.8004107025814688e-01 5.7416816758216777e-02
27 1.0755942410536246e-01 -6.9796191232134375e-01 2.3910802875620396e-01
28 -5.3147795503156714e-01 2.1552315291984012e-01 -3.4983801773915779e-01
29 4.1477974685606378e-01 4.7639437139883750e-01 1.1453806474945682e-01
...

88
unittest/force-styles/tests/mol-pair-zbl.yaml Normal file
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@ -0,0 +1,88 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 1 14:40:56 202
epsilon: 1e-12
prerequisites: ! |
atom full
pair zbl
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: zbl 6.0 8.0
pair_coeff: ! |
1 1 6 6
2 2 7 7
3 3 2 2
4 4 8 8
5 5 8 8
extract: ! ""
natoms: 29
init_vdwl: 7659.78864729282
init_coul: 0
init_stress: ! |2-
1.0415582590870607e+04 7.6650834162083220e+03 1.0439252856553290e+04 2.5596048044422173e+03 3.0124819851995339e+03 3.1820337888462433e+02
init_forces: ! |2
1 -2.2542994003957543e+02 -5.1060098681617667e+01 4.0347857424780489e+02
2 3.4577083359698162e+02 3.3685520680037718e+02 -3.5822575606113577e+02
3 6.7803524822805150e+02 3.5041605742952918e+01 -3.5973365717787033e+02
4 -8.1435483737017864e+02 2.2040302503488724e+02 -5.9600496971807377e+02
5 -2.1098149794828873e+02 -3.3211419169403018e+02 1.0436613835448372e+03
6 -8.2890414951676959e+01 1.2662872377402863e+02 4.4419168854059973e+02
7 -3.4933561767489557e+01 -1.2862615656113786e+02 -7.5679157616565556e+02
8 -1.4121263369322625e+02 -1.1033902272425101e+02 -3.6118069120365419e+02
9 9.6548819116815508e+01 2.0268102520680853e+02 6.9609771093543122e+02
10 8.2081861458362894e+01 2.1490650712233170e+02 6.7445716255836055e+02
11 -2.7501689233760135e+02 -6.4133498620939258e+02 -8.2553901088867485e+02
12 -2.3615488711480938e+02 -3.7888289335691354e+02 4.2996850297343212e+02
13 9.8935291305371584e+02 -3.9189750474549146e+02 1.7018311700058804e+00
14 -3.2832071820042842e+02 9.7497535588805903e+01 -1.0618621904436229e+03
15 2.3055758343906216e+01 1.0120518405325419e+03 3.8891597588280223e+02
16 3.2227084064879330e+02 -3.2695798347441854e+02 -3.9821352740167811e+02
17 -1.9854909421955128e+02 1.0232019867884715e+02 6.4706977243713209e+02
18 -1.1566572082702035e+02 -5.0501643104534077e+02 1.7898174341428191e+03
19 -1.0355702113877055e+03 -6.8475355459343962e+02 -1.1421488215661611e+03
20 1.1567674196196679e+03 1.2055449851050330e+03 -6.6488194022913558e+02
21 -5.1058544802526296e+02 -6.2261629140978403e+02 1.8034429453697849e+03
22 -1.0303570756215665e+03 -2.8539796910931136e+02 -1.4390448865116666e+03
23 1.5447003640765877e+03 9.0276889248204111e+02 -3.6857689984703075e+02
24 3.7449672053766920e+02 -1.6372851095368626e+03 9.3992532704319444e+02
25 -1.3650957109281208e+03 1.2266441813281180e+02 -1.1043056560675363e+03
26 9.9428420996192301e+02 1.5187168737580159e+03 1.7245912236800172e+02
27 2.8071648439996488e+02 -1.7944615572570910e+03 6.4638439317319535e+02
28 -1.4822931703357754e+03 5.2788334997428888e+02 -9.7294220179957915e+02
29 1.1993303417258362e+03 1.2647795624653104e+03 3.2787996069407274e+02
run_vdwl: 1597.67938098158
run_coul: 0
run_stress: ! |2-
2.2131788132852066e+03 2.2584320728186476e+03 2.7465571540710180e+03 -2.8644772512795839e+02 -1.8548106098712325e-01 3.1461651502100391e+01
run_forces: ! |2
1 -3.3397827266233826e+01 9.2719545607910007e+01 1.2564487829192640e+02
2 7.2935903882937254e+01 9.6314224427719935e+01 -7.3446962912029434e+01
3 -1.3017211282527197e+02 8.2009932327349446e+01 2.3509558716835954e+01
4 -1.1360941255175152e+02 2.5171965717762198e+01 -6.6147621394233397e+01
5 -5.2699653220814930e+01 -3.7263837943923370e+01 1.1724677805654935e+02
6 -1.8145530220345751e+01 -9.4294775999163303e+00 8.0828014072607658e+01
7 -4.4188635874992706e+01 -5.4261241330323671e+01 -3.3346599907912366e+02
8 -2.7183677992414690e+01 -2.3268547683291182e+01 3.7324606242905666e+01
9 1.0606951289675619e+01 7.4914137900025480e+01 1.6151489059667983e+02
10 -8.4154190777535746e+01 -1.4037604345380635e+02 2.3135227572074236e+01
11 -4.0298192926874684e+01 -1.0434794609504070e+02 -9.0083998147218509e+01
12 1.3937116170542836e+02 9.4226613013197877e+01 -7.8644408408283610e+01
13 1.3213694350083796e+02 -3.3906965043667526e+01 -8.0092372719519851e+00
14 1.6151643690612822e+01 2.1088000961637619e+01 -1.3705543456388733e+02
15 3.3570667553727567e+01 1.2909477821460365e+02 3.6360533691970794e+01
16 2.0156880902174672e+02 -2.5009607151098638e+02 -1.0889674623429238e+02
17 -7.5809448797016898e+01 1.9040931443108217e+01 2.9609170051581680e+02
18 8.4136814114318614e+00 -7.1697152333493825e+00 6.7566829269964614e+01
19 -4.3086952586539617e+01 -2.1527634266490139e+01 -6.1527721947855987e+01
20 4.1990309443939729e+01 4.5473990311662398e+01 -3.0042800660705627e+01
21 -1.8052080726424052e+01 -2.8549862755166224e+01 7.5406885748417210e+01
22 -3.5594417055460326e+01 -9.5139205858225218e+00 -5.9814008330995456e+01
23 5.7725140267424919e+01 3.2145578672846270e+01 -2.0354406160061416e+01
24 2.1766991303226565e+01 -7.0004990850740526e+01 4.5951723753706908e+01
25 -4.9101066522934538e+01 2.0527583186968833e+01 -2.9978487509696063e+01
26 3.4338908953712291e+01 6.0717750996678035e+01 3.5720436041120567e+00
27 8.0099050107556398e+00 -7.9876654894156658e+01 2.5402516730363104e+01
28 -5.2671989874270409e+01 2.4309289636209993e+01 -3.5589881297164752e+01
29 3.9578172183424321e+01 5.1838586829000988e+01 1.3501527053568978e+01
...

2
unittest/formats/test_atom_styles.cpp
View File

@ -33,6 +33,8 @@
#if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0)
#if defined(__INTEL_COMPILER)
#define _do_nothing
#elif defined(__clang__)
#pragma clang optimize off
#elif defined(__GNUC__)
#if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
#pragma GCC optimize("no-var-tracking-assignments", "O0")