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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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29
.github/codecov.yml vendored Normal file
View File

@ -0,0 +1,29 @@
comment: false
coverage:
notify:
slack:
default:
url: "secret:HWZbvgtc6OD7F3v3PfrK3/rzCJvScbh69Fi1CkLwuHK0+wIBIHVR+Q5i7q6F9Ln4OChbiRGtYAEUUsT8/jmBu4qDpIi8mx746codc0z/Z3aafLd24pBrCEPLvdCfIZxqPnw3TuUgGhwmMDZf0+thg8YNUr/MbOZ7Li2L6+ZbYuA="
threshold: 10%
only_pulls: false
branches:
- "master"
flags:
- "unit"
paths:
- "src"
status:
project:
default:
branches:
- "master"
paths:
- "src"
informational: true
patch:
default:
branches:
- "master"
paths:
- "src"
informational: true

15
cmake/Modules/Testing.cmake
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@ -23,14 +23,17 @@ if(ENABLE_TESTING)
OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
include(CheckCXXCompilerFlag)
set(CMAKE_CUSTOM_LINKER_DEFAULT default)
check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER)
check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER)
check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER)
if(HAVE_LLD_LINKER)
check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG)
check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG)
check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER_FLAG)
find_program(HAVE_LLD_LINKER_BIN lld ld.lld)
find_program(HAVE_GOLD_LINKER_BIN ld.gold)
find_program(HAVE_BFD_LINKER_BIN ld.bfd)
if(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN)
set(CMAKE_CUSTOM_LINKER_DEFAULT lld)
elseif(HAVE_GOLD_LINKER)
elseif(HAVE_GOLD_LINKER_FLAG AND HAVE_GOLD_LINKER_BIN)
set(CMAKE_CUSTOM_LINKER_DEFAULT gold)
elseif(HAVE_BFD_LINKER)
elseif(HAVE_BFD_LINKER_FLAG AND HAVE_BFD_LINKER_BIN)
set(CMAKE_CUSTOM_LINKER_DEFAULT bfd)
endif()
set(CMAKE_CUSTOM_LINKER_VALUES lld gold bfd default)

18
doc/src/Errors_warnings.rst
View File

@ -118,6 +118,24 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
incorrect periodic images of atoms in interaction lists. To avoid, either use
:doc:`pair style zero <pair_zero>` with a suitable cutoff or use :doc:`comm_modify cutoff <comm_modify>`.
*Communication cutoff is shorter than a bond length based estimate. This may lead to errors.*
Since LAMMPS stores topology data with individual atoms, all atoms
comprising a bond, angle, dihedral or improper must be present on any
sub-domain that "owns" the atom with the information, either as a
local or a ghost atom. The communication cutoff is what determines up
to what distance from a sub-domain boundary ghost atoms are created.
The communication cutoff is by default the largest non-bonded cutoff
plus the neighbor skin distance, but for short or non-bonded cutoffs
and/or long bonds, this may not be sufficient. This warning indicates
that there is an increased risk of a simulation stopping unexpectedly
because of Bond/Angle/Dihedral/Improper atoms missing. It can be
silenced by manually setting the communication cutoff via
:doc:`comm_modify cutoff <comm_modify>`. However, since the
heuristic used to determine the estimate is not always accurate, it
is not changed automatically and the warning may be ignored depending
on the specific system being simulated.
*Communication cutoff is too small for SNAP micro load balancing, increased to %lf*
Self-explanatory.

6
doc/src/pair_ufm.rst
View File

@ -94,10 +94,8 @@ of a run:
**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
For atom type pairs I,J and I != J, the A coefficient and cutoff
distance for this pair style can be mixed. A is always mixed via a
*geometric* rule. The cutoff is mixed according to the pair_modify
mix value. The default mix value is *geometric*\ . See the
For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff
distance for this pair style can be mixed. The default mix value is *geometric*\ . See the
"pair_modify" command for details.
This pair style support the :doc:`pair_modify <pair_modify>` shift option for the energy of the pair interaction.

104
doc/utils/check-packages.py
View File

@ -1,16 +1,14 @@
#!/usr/bin/env python3
from __future__ import print_function
import os, re, sys
from glob import glob
from argparse import ArgumentParser
import os, re, sys
parser = ArgumentParser(prog='check-packages.py',
description="Check package table completeness")
parser.add_argument("-v", "--verbose",
action='store_const',
const=True, default=False,
action='store_true',
help="Enable verbose output")
parser.add_argument("-d", "--doc",
@ -20,20 +18,28 @@ parser.add_argument("-s", "--src",
args = parser.parse_args()
verbose = args.verbose
src = args.src
doc = args.doc
src_dir = args.src
doc_dir = args.doc
if not args.src or not args.doc:
parser.print_help()
sys.exit(1)
LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
if not os.path.isdir(src):
sys.exit("LAMMPS source path %s does not exist" % src)
if not src_dir:
src_dir = os.path.join(LAMMPS_DIR , 'src')
if not os.path.isdir(doc):
sys.exit("LAMMPS documentation source path %s does not exist" % doc)
if not doc_dir:
doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
pkgdirs = glob(os.path.join(src, '[A-Z][A-Z]*'))
if not src_dir or not doc_dir:
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(doc_dir):
sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
pkgdirs = glob(os.path.join(src_dir, '[A-Z][A-Z]*'))
dirs = re.compile(".*/([0-9A-Z-]+)$")
user = re.compile("USER-.*")
@ -45,53 +51,51 @@ usrpkg = []
# folder, and is not called 'MAKE' is a package
for d in pkgdirs:
pkg = dirs.match(d).group(1)
if not os.path.isdir(os.path.join(src,pkg)): continue
if pkg in ['DEPEND','MAKE','STUBS']: continue
if user.match(pkg):
usrpkg.append(pkg)
else:
stdpkg.append(pkg)
pkg = dirs.match(d).group(1)
if not os.path.isdir(os.path.join(src_dir, pkg)): continue
if pkg in ['DEPEND','MAKE','STUBS']: continue
if user.match(pkg):
usrpkg.append(pkg)
else:
stdpkg.append(pkg)
print("Found %d standard and %d user packages" % (len(stdpkg),len(usrpkg)))
print(f"Found {len(stdpkg)} standard and {len(usrpkg)} user packages")
counter = 0
fp = open(os.path.join(doc,'Packages_standard.rst'))
text = fp.read()
fp.close()
matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
with open(os.path.join(doc_dir, 'Packages_standard.rst')) as fp:
text = fp.read()
matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
for p in stdpkg:
if not p in matches:
++counter
print("Standard package %s missing in Packages_standard.rst"
% p)
counter += 1
print(f"Standard package {p} missing in Packages_standard.rst")
fp = open(os.path.join(doc,'Packages_user.rst'))
text = fp.read()
fp.close()
matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
with open(os.path.join(doc_dir, 'Packages_user.rst')) as fp:
text = fp.read()
matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
for p in usrpkg:
if not p in matches:
++counter
print("User package %s missing in Packages_user.rst"
% p)
counter += 1
print(f"User package {p} missing in Packages_user.rst")
fp = open(os.path.join(doc,'Packages_details.rst'))
text = fp.read()
fp.close()
matches = re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
with open(os.path.join(doc_dir, 'Packages_details.rst')) as fp:
text = fp.read()
matches = set(re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
for p in stdpkg:
if not p in matches:
++counter
print("Standard package %s missing in Packages_details.rst"
% p)
matches = re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
if not p in matches:
counter += 1
print(f"Standard package {p} missing in Packages_details.rst")
matches = set(re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
for p in usrpkg:
if not p in matches:
++counter
print("User package %s missing in Packages_details.rst"
% p)
if not p in matches:
counter +=1
print(f"User package {p} missing in Packages_details.rst")
if counter:
print("Found %d issue(s) with package lists" % counter)
print(f"Found {counter} issue(s) with package lists")

275
doc/utils/check-styles.py
View File

@ -1,16 +1,14 @@
#!/usr/bin/env python3
from __future__ import print_function
import os, re, sys
from glob import glob
from argparse import ArgumentParser
import os, re, sys
parser = ArgumentParser(prog='check-styles.py',
description="Check style table completeness")
parser.add_argument("-v", "--verbose",
action='store_const',
const=True, default=False,
action='store_true',
help="Enable verbose output")
parser.add_argument("-d", "--doc",
@ -20,21 +18,29 @@ parser.add_argument("-s", "--src",
args = parser.parse_args()
verbose = args.verbose
src = args.src
doc = args.doc
src_dir = args.src
doc_dir = args.doc
if not args.src or not args.doc:
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 doc_dir:
doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
if not src_dir or not doc_dir:
parser.print_help()
sys.exit(1)
if not os.path.isdir(src):
sys.exit("LAMMPS source path %s does not exist" % src)
if not os.path.isdir(src_dir):
sys.exit(f"LAMMPS source path {src_dir} does not exist")
if not os.path.isdir(doc):
sys.exit("LAMMPS documentation source path %s does not exist" % doc)
if not os.path.isdir(doc_dir):
sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
headers = glob(os.path.join(src, '*', '*.h'))
headers += glob(os.path.join(src, '*.h'))
headers = glob(os.path.join(src_dir, '*', '*.h'))
headers += glob(os.path.join(src_dir, '*.h'))
angle = {}
atom = {}
@ -54,6 +60,7 @@ reader = {}
region = {}
total = 0
style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)")
upper = re.compile("[A-Z]+")
gpu = re.compile("(.+)/gpu$")
intel = re.compile("(.+)/intel$")
@ -63,132 +70,125 @@ omp = re.compile("(.+)/omp$")
opt = re.compile("(.+)/opt$")
removed = re.compile("(.*)Deprecated$")
def register_style(list,style,info):
if style in list.keys():
list[style]['gpu'] += info['gpu']
list[style]['intel'] += info['intel']
list[style]['kokkos'] += info['kokkos']
list[style]['omp'] += info['omp']
list[style]['opt'] += info['opt']
list[style]['removed'] += info['removed']
def register_style(styles, name, info):
if name in styles:
for key, value in info.items():
styles[name][key] += value
else:
list[style] = info
styles[name] = info
def add_suffix(list,style):
def add_suffix(styles, name):
suffix = ""
if list[style]['gpu']:
if styles[name]['gpu']:
suffix += 'g'
if list[style]['intel']:
if styles[name]['intel']:
suffix += 'i'
if list[style]['kokkos']:
if styles[name]['kokkos']:
suffix += 'k'
if list[style]['omp']:
if styles[name]['omp']:
suffix += 'o'
if list[style]['opt']:
if styles[name]['opt']:
suffix += 't'
if suffix:
return style + ' (' + suffix + ')'
return f"{name} ({suffix})"
else:
return style
return name
def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set()):
with open(os.path.join(dirname, filename)) as f:
text = f.read()
matches = re.findall(pattern, text, re.MULTILINE)
def check_style(file,dir,pattern,list,name,suffix=False,skip=()):
f = os.path.join(dir, file)
fp = open(f)
text = fp.read()
fp.close()
matches = re.findall(pattern,text,re.MULTILINE)
counter = 0
for c in list.keys():
for c in styles:
# known undocumented aliases we need to skip
if c in skip: continue
s = c
if suffix: s = add_suffix(list,c)
if suffix: s = add_suffix(styles, c)
if not s in matches:
if not list[c]['removed']:
print("%s style entry %s" % (name,s),
"is missing or incomplete in %s" % file)
if not styles[c]['removed']:
print(f"{name} style entry {s} is missing or incomplete in {filename}")
counter += 1
return counter
for h in headers:
if verbose: print("Checking ", h)
fp = open(h)
text = fp.read()
fp.close()
matches = re.findall("(.+)Style\((.+),(.+)\)",text,re.MULTILINE)
for m in matches:
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]
total += 1
if upper.match(style):
continue
# skip over internal styles w/o explicit documentation
style = m[1]
total += 1
if upper.match(style):
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
# 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] == 'Atom':
register_style(atom,style,info)
elif m[0] == 'Body':
register_style(body,style,info)
elif m[0] == 'Bond':
register_style(bond,style,info)
elif m[0] == 'Command':
register_style(command,style,info)
elif m[0] == 'Compute':
register_style(compute,style,info)
elif m[0] == 'Dihedral':
register_style(dihedral,style,info)
elif m[0] == 'Dump':
register_style(dump,style,info)
elif m[0] == 'Fix':
register_style(fix,style,info)
elif m[0] == 'Improper':
register_style(improper,style,info)
elif m[0] == 'Integrate':
register_style(integrate,style,info)
elif m[0] == 'KSpace':
register_style(kspace,style,info)
elif m[0] == 'Minimize':
register_style(minimize,style,info)
elif m[0] == 'Pair':
register_style(pair,style,info)
elif m[0] == 'Reader':
register_style(reader,style,info)
elif m[0] == 'Region':
register_style(region,style,info)
else:
print("Skipping over: ",m)
# register style and suffix flags
if m[0] == 'Angle':
register_style(angle,style,info)
elif m[0] == 'Atom':
register_style(atom,style,info)
elif m[0] == 'Body':
register_style(body,style,info)
elif m[0] == 'Bond':
register_style(bond,style,info)
elif m[0] == 'Command':
register_style(command,style,info)
elif m[0] == 'Compute':
register_style(compute,style,info)
elif m[0] == 'Dihedral':
register_style(dihedral,style,info)
elif m[0] == 'Dump':
register_style(dump,style,info)
elif m[0] == 'Fix':
register_style(fix,style,info)
elif m[0] == 'Improper':
register_style(improper,style,info)
elif m[0] == 'Integrate':
register_style(integrate,style,info)
elif m[0] == 'KSpace':
register_style(kspace,style,info)
elif m[0] == 'Minimize':
register_style(minimize,style,info)
elif m[0] == 'Pair':
register_style(pair,style,info)
elif m[0] == 'Reader':
register_style(reader,style,info)
elif m[0] == 'Region':
register_style(region,style,info)
else:
print("Skipping over: ",m)
print("""Parsed style names w/o suffixes from C++ tree in %s:
@ -202,44 +202,45 @@ print("""Parsed style names w/o suffixes from C++ tree in %s:
Reader styles: %3d Region styles: %3d
----------------------------------------------------
Total number of styles (including suffixes): %d""" \
% (src, len(angle), len(atom), len(body), len(bond), \
% (src_dir, len(angle), len(atom), len(body), len(bond), \
len(command), len(compute), len(dihedral), len(dump), \
len(fix), len(improper), len(integrate), len(kspace), \
len(minimize), len(pair), len(reader), len(region), total))
counter = 0
counter += check_style('Commands_all.rst',doc,":doc:`(.+) <.+>`",
counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",
command,'Command',suffix=False)
counter += check_style('Commands_compute.rst',doc,":doc:`(.+) <compute.+>`",
counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",
compute,'Compute',suffix=True)
counter += check_style('compute.rst',doc,":doc:`(.+) <compute.+>` -",
counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",
compute,'Compute',suffix=False)
counter += check_style('Commands_fix.rst',doc,":doc:`(.+) <fix.+>`",
fix,'Fix',skip=('python'),suffix=True)
counter += check_style('fix.rst',doc,":doc:`(.+) <fix.+>` -",
fix,'Fix',skip=('python'),suffix=False)
counter += check_style('Commands_pair.rst',doc,":doc:`(.+) <pair.+>`",
counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",
fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=True)
counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",
fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=False)
counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",
pair,'Pair',skip=('meam','lj/sf'),suffix=True)
counter += check_style('pair_style.rst',doc,":doc:`(.+) <pair.+>` -",
counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) <pair.+>` -",
pair,'Pair',skip=('meam','lj/sf'),suffix=False)
counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <bond.+>`",
counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <bond.+>`",
bond,'Bond',suffix=True)
counter += check_style('bond_style.rst',doc,":doc:`(.+) <bond.+>` -",
counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) <bond.+>` -",
bond,'Bond',suffix=False)
counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <angle.+>`",
counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <angle.+>`",
angle,'Angle',suffix=True)
counter += check_style('angle_style.rst',doc,":doc:`(.+) <angle.+>` -",
counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) <angle.+>` -",
angle,'Angle',suffix=False)
counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <dihedral.+>`",
counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <dihedral.+>`",
dihedral,'Dihedral',suffix=True)
counter += check_style('dihedral_style.rst',doc,":doc:`(.+) <dihedral.+>` -",
counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) <dihedral.+>` -",
dihedral,'Dihedral',suffix=False)
counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <improper.+>`",
counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <improper.+>`",
improper,'Improper',suffix=True)
counter += check_style('improper_style.rst',doc,":doc:`(.+) <improper.+>` -",
counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) <improper.+>` -",
improper,'Improper',suffix=False)
counter += check_style('Commands_kspace.rst',doc,":doc:`(.+) <kspace_style>`",
counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) <kspace_style>`",
kspace,'KSpace',suffix=True)
if counter:

31
lib/gpu/lal_ufm.cpp
View File

@ -10,7 +10,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : pl.rodolfo@gmail.com
dekoning@ifi.unicamp.br
***************************************************************************/
@ -38,7 +38,7 @@ template <class numtyp, class acctyp>
UFMT::~UFM() {
clear();
}
template <class numtyp, class acctyp>
int UFMT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
@ -46,9 +46,9 @@ int UFMT::bytes_per_atom(const int max_nbors) const {
template <class numtyp, class acctyp>
int UFMT::init(const int ntypes,
double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset,
double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3,
double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -78,11 +78,11 @@ int UFMT::init(const int ntypes,
uf1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2,
host_cutsq);
host_cutsq);
uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4,
host_offset);
this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf2,
host_offset);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
@ -96,18 +96,17 @@ int UFMT::init(const int ntypes,
template <class numtyp, class acctyp>
void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset) {
double **host_uf2, double **host_uf3, double **host_offset) {
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<_lj_types*_lj_types; i++)
host_write[i]=0.0;
this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2,
host_cutsq);
this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4,
this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf2,
host_offset);
}
@ -145,7 +144,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
vflag=1;
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
@ -157,12 +156,12 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
&vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom);
}

23
lib/gpu/lal_ufm.h
View File

@ -10,7 +10,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : pl.rodolfo@gmail.com
dekoning@ifi.unicamp.br
***************************************************************************/
@ -32,7 +32,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
*
*
* Returns:
* - 0 if successful
* - -1 if fix gpu not found
@ -41,16 +41,15 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double **host_cutsq,
double **host_uf1, double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void reinit(const int ntypes, double **host_cutsq,
double **host_uf1, double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset);
void reinit(const int ntypes, double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_offset);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear();
@ -65,7 +64,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
/// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq
UCL_D_Vec<numtyp4> uf1;
/// uf3.x = uf3, uf3.y = uf4, uf3.z = offset
/// uf3.x = uf3, uf3.y = uf2, uf3.z = offset
UCL_D_Vec<numtyp4> uf3;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
@ -73,7 +72,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
/// Number of atom types
int _lj_types;
private:

33
lib/gpu/lal_ufm_ext.cpp
View File

@ -10,7 +10,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : pl.rodolfo@gmail.com
dekoning@ifi.unicamp.br
***************************************************************************/
@ -30,10 +30,10 @@ static UFM<PRECISION,ACC_PRECISION> UFMLMF;
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **offset, double *special_lj, const int inum, const int nall,
const int max_nbors, const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen) {
double **host_uf2, double **host_uf3, double **offset,
double *special_lj, const int inum, const int nall,
const int max_nbors, const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen) {
UFMLMF.clear();
gpu_mode=UFMLMF.device->gpu_mode();
double gpu_split=UFMLMF.device->particle_split();
@ -57,8 +57,8 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
int init_ok=0;
if (world_me==0)
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
host_uf4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
UFMLMF.device->world_barrier();
if (message)
@ -74,12 +74,12 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
offset, special_lj, inum, nall, 300, maxspecial,
cell_size, gpu_split, screen);
UFMLMF.device->gpu_barrier();
if (message)
if (message)
fprintf(screen,"Done.\n");
}
if (message)
@ -94,19 +94,18 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
// Copy updated coeffs from host to device
// ---------------------------------------------------------------------------
void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **offset) {
double **host_uf2, double **host_uf3, double **offset) {
int world_me=UFMLMF.device->world_me();
int gpu_rank=UFMLMF.device->gpu_rank();
int procs_per_gpu=UFMLMF.device->procs_per_gpu();
if (world_me==0)
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
UFMLMF.device->world_barrier();
for (int i=0; i<procs_per_gpu; i++) {
if (gpu_rank==i && world_me!=0)
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
UFMLMF.device->gpu_barrier();
}
}
@ -125,8 +124,8 @@ int ** ufml_gpu_compute_n(const int ago, const int inum_full,
return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success);
}
}
void ufml_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,

8
src/GPU/pair_ufm_gpu.cpp
View File

@ -43,13 +43,13 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition
int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **host_uf2, double **host_uf3,
double **offset, double *special_lj, const int nlocal,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **host_uf2, double **host_uf3,
double **offset);
void ufml_gpu_clear();
@ -166,7 +166,7 @@ void PairUFMGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
@ -185,7 +185,7 @@ void PairUFMGPU::reinit()
{
Pair::reinit();
ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset);
}
/* ---------------------------------------------------------------------- */

4
src/MC/fix_widom.h
View File

@ -32,7 +32,7 @@ class FixWidom : public Fix {
int setmask();
void init();
void pre_exchange();
void attempt_atomic_insertion();
void attempt_molecule_insertion();
@ -207,7 +207,7 @@ is on.
E: Cannot use fix Widom in a 2d simulation
Fix Widom is set up to run in 3d only. No 2d simulations with fix Widom
Fix Widom is set up to run in 3d only. No 2d simulations with fix Widom
are allowed.
E: Could not find fix Widom exclusion group ID

3
src/OPT/pair_ufm_opt.cpp
View File

@ -58,7 +58,7 @@ void PairUFMOpt::eval()
typedef struct { double x,y,z; } vec3_t;
typedef struct {
double cutsq,uf1,uf2,uf3,uf4,scale,offset;
double cutsq,uf1,uf2,uf3,scale,offset;
double _pad[2];
} fast_alpha_t;
@ -91,7 +91,6 @@ void PairUFMOpt::eval()
a.uf1 = uf1[i+1][j+1];
a.uf2 = uf2[i+1][j+1];
a.uf3 = uf3[i+1][j+1];
a.uf4 = uf4[i+1][j+1];
a.scale = scale[i+1][j+1];
a.offset = offset[i+1][j+1];
}

52
src/USER-MISC/pair_lennard_mdf.cpp
View File

@ -32,11 +32,11 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairLJ_AB_MDF::PairLJ_AB_MDF(LAMMPS *lmp) : Pair(lmp) {}
PairLennardMDF::PairLennardMDF(LAMMPS *lmp) : Pair(lmp) {}
/* ---------------------------------------------------------------------- */
PairLJ_AB_MDF::~PairLJ_AB_MDF()
PairLennardMDF::~PairLennardMDF()
{
if (allocated) {
memory->destroy(setflag);
@ -56,7 +56,7 @@ PairLJ_AB_MDF::~PairLJ_AB_MDF()
/* ---------------------------------------------------------------------- */
void PairLJ_AB_MDF::compute(int eflag, int vflag)
void PairLennardMDF::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@ -153,7 +153,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag)
allocate all arrays
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::allocate()
void PairLennardMDF::allocate()
{
allocated = 1;
int n = atom->ntypes;
@ -180,7 +180,7 @@ void PairLJ_AB_MDF::allocate()
global settings
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::settings(int narg, char **arg)
void PairLennardMDF::settings(int narg, char **arg)
{
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
@ -207,7 +207,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg)
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::coeff(int narg, char **arg)
void PairLennardMDF::coeff(int narg, char **arg)
{
if (narg != 4 && narg != 6)
error->all(FLERR,"Incorrect args for pair coefficients");
@ -248,7 +248,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg)
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairLJ_AB_MDF::init_one(int i, int j)
double PairLennardMDF::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
@ -259,6 +259,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
lj3[i][j] = aparm[i][j];
lj4[i][j] = bparm[i][j];
cut[j][i] = cut[i][j];
cut_inner[j][i] = cut_inner[i][j];
cut_inner_sq[j][i] = cut_inner_sq[i][j];
lj1[j][i] = lj1[i][j];
@ -273,7 +274,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::write_restart(FILE *fp)
void PairLennardMDF::write_restart(FILE *fp)
{
write_restart_settings(fp);
@ -294,7 +295,7 @@ void PairLJ_AB_MDF::write_restart(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::read_restart(FILE *fp)
void PairLennardMDF::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
@ -324,7 +325,7 @@ void PairLJ_AB_MDF::read_restart(FILE *fp)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
void PairLennardMDF::write_restart_settings(FILE *fp)
{
fwrite(&mix_flag,sizeof(int),1,fp);
}
@ -333,7 +334,7 @@ void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
void PairLennardMDF::read_restart_settings(FILE *fp)
{
int me = comm->me;
if (me == 0) {
@ -342,9 +343,32 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void PairLennardMDF::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g %g\n",i,aparm[i][i],bparm[i][i]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void PairLennardMDF::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
fprintf(fp,"%d %d %g %g %g %g\n",
i,j,aparm[i][j],bparm[i][j],
cut_inner[i][j],cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
double PairLennardMDF::single(int /*i*/, int /*j*/, int itype, int jtype,
double rsq,
double /*factor_coul*/, double factor_lj,
double &fforce)
@ -368,7 +392,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
dt = 30.* d*d * dd*dd * rr / dp;
forcelj = forcelj*tt + philj*dt;
philj *= dt;
philj *= tt;
}
fforce = factor_lj*forcelj*r2inv;
@ -378,7 +402,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
/* ---------------------------------------------------------------------- */
void *PairLJ_AB_MDF::extract(const char *str, int &dim)
void *PairLennardMDF::extract(const char *str, int &dim)
{
dim = 2;
if (strcmp(str,"a") == 0) return (void *) aparm;

14
src/USER-MISC/pair_lennard_mdf.h
View File

@ -13,21 +13,21 @@
#ifdef PAIR_CLASS
PairStyle(lennard/mdf,PairLJ_AB_MDF)
PairStyle(lennard/mdf,PairLennardMDF)
#else
#ifndef LMP_PAIR_LJ_AB_MDF_H
#define LMP_PAIR_LJ_AB_MDF_H
#ifndef LMP_PAIR_LENNARD_MDF_H
#define LMP_PAIR_LENNARD_MDF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJ_AB_MDF : public Pair {
class PairLennardMDF : public Pair {
public:
PairLJ_AB_MDF(class LAMMPS *);
virtual ~PairLJ_AB_MDF();
PairLennardMDF(class LAMMPS *);
virtual ~PairLennardMDF();
virtual void compute(int, int);
void settings(int, char **);
@ -37,6 +37,8 @@ class PairLJ_AB_MDF : public Pair {
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);

2
src/USER-OMP/pair_buck_coul_cut_omp.cpp
View File

@ -137,7 +137,7 @@ void PairBuckCoulCutOMP::eval(int iifrom, int iito, ThrData * const thr)
forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
} else forcebuck = 0.0;
fpair = (forcecoul + factor_lj*forcebuck)*r2inv;
fpair = (factor_coul*forcecoul + factor_lj*forcebuck)*r2inv;
fxtmp += delx*fpair;
fytmp += dely*fpair;

14
src/USER-OMP/pair_gauss_omp.cpp
View File

@ -80,8 +80,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,forcelj,factor_lj;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
int occ = 0;
@ -91,7 +90,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;
const double * _noalias const special_lj = force->special_lj;
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
@ -113,7 +111,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -129,10 +126,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
exp(-b[itype][jtype]*rsq);
fpair = factor_lj*forcelj*r2inv;
fpair = -2.0*a[itype][jtype]*b[itype][jtype]*exp(-b[itype][jtype]*rsq);
fxtmp += delx*fpair;
fytmp += dely*fpair;
@ -143,11 +137,9 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
f[j].z -= delz*fpair;
}
if (EFLAG) {
if (EFLAG)
evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
offset[itype][jtype]);
evdwl *= factor_lj;
}
if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
evdwl,0.0,fpair,delx,dely,delz,thr);

111
src/USER-OMP/reaxc_init_md_omp.cpp
View File

@ -36,6 +36,7 @@
#include "reaxc_lookup.h"
#include "reaxc_tool_box.h"
#include "error.h"
#include "fmt/format.h"
// Functions defined in reaxc_init_md.cpp
extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
@ -55,37 +56,38 @@ int Init_ListsOMP(reax_system *system, control_params *control,
int mincap = system->mincap;
double safezone = system->safezone;
double saferzone = system->saferzone;
LAMMPS_NS::Error *error = system->error_ptr;
bond_top = (int*) calloc( system->total_cap, sizeof(int) );
hb_top = (int*) calloc( system->local_cap, sizeof(int) );
Estimate_Storages( system, control, lists,
&Htop, hb_top, bond_top, &num_3body );
bond_top = (int*) calloc(system->total_cap, sizeof(int));
hb_top = (int*) calloc(system->local_cap, sizeof(int));
Estimate_Storages(system, control, lists,
&Htop, hb_top, bond_top, &num_3body);
if (control->hbond_cut > 0) {
/* init H indexes */
total_hbonds = 0;
for( i = 0; i < system->n; ++i ) {
for(i = 0; i < system->n; ++i) {
system->my_atoms[i].num_hbonds = hb_top[i];
total_hbonds += hb_top[i];
}
total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
*lists+HBONDS ) ) {
system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" );
if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
*lists+HBONDS)) {
error->one(FLERR, "Not enough space for hbonds list. Terminating!");
}
}
total_bonds = 0;
for( i = 0; i < system->N; ++i ) {
for(i = 0; i < system->N; ++i) {
system->my_atoms[i].num_bonds = bond_top[i];
total_bonds += bond_top[i];
}
bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
*lists+BONDS ) ) {
system->error_ptr->one( FLERR, "Not enough space for bonds list. Terminating!\n" );
if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
*lists+BONDS)) {
error->one(FLERR, "Not enough space for bonds list. Terminating!\n");
}
int nthreads = control->nthreads;
@ -93,18 +95,18 @@ int Init_ListsOMP(reax_system *system, control_params *control,
for (i = 0; i < bonds->num_intrs; ++i)
bonds->select.bond_list[i].bo_data.CdboReduction =
(double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction");
(double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");
/* 3bodies list */
cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
*lists+THREE_BODIES ) ){
cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
*lists+THREE_BODIES)){
system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" );
error->one(FLERR, "Problem in initializing angles list. Terminating!");
}
free( hb_top );
free( bond_top );
free(hb_top);
free(bond_top);
return SUCCESS;
}
@ -112,60 +114,43 @@ int Init_ListsOMP(reax_system *system, control_params *control,
/* ---------------------------------------------------------------------- */
// The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP().
void InitializeOMP( reax_system *system, control_params *control,
void InitializeOMP(reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
mpi_datatypes *mpi_data, MPI_Comm comm )
mpi_datatypes *mpi_data, MPI_Comm comm)
{
char msg[MAX_STR];
char errmsg[512];
LAMMPS_NS::Error *error = system->error_ptr;
if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
"Mpi_data could not be initialized! Terminating.");
if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
system->error_ptr->one( FLERR, "init_mpi_datatypes: could not create datatypes. "
"Mpi_data couldn't be initialized! Terminating.");
}
if (Init_System(system,control,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. System could not be "
"initialized! Terminating.",msg));
if (Init_System(system, control, msg) == FAILURE) {
snprintf( errmsg, 512, "Error on: %s. "
"System could not be initialized! Terminating.", msg );
system->error_ptr->one(FLERR, errmsg);
}
if (Init_Simulation_Data(system,control,data,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
"initialized! Terminating.",msg));
if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
snprintf( errmsg, 512, "Error on: %s. "
"Sim_data couldn't be initialized! Terminating.", msg );
system->error_ptr->one(FLERR, errmsg);
}
if (Init_Workspace(system,control,workspace,msg) == FAILURE)
error->one(FLERR,"init_workspace: not enough memory. "
"Workspace could not be initialized. Terminating.");
if (Init_Workspace( system, control, workspace, msg ) ==
FAILURE) {
system->error_ptr->one(FLERR, "init_workspace: not enough memory. "
"Workspace couldn't be initialized! Terminating.");
}
if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. System could not be "
"initialized. Terminating.",msg));
if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
FAILURE) {
snprintf( errmsg, 512, "Error on: %s. "
"System could not be initialized! Terminating.", msg );
system->error_ptr->one(FLERR, errmsg);
}
if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
"Terminating.",msg));
if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
snprintf( errmsg, 512, "Error on: %s"
"Could not open output files! Terminating.", msg );
system->error_ptr->one(FLERR, errmsg);
}
if (control->tabulate)
if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
"table. Terminating.",msg));
if (control->tabulate) {
if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
snprintf( errmsg, 512, "Error on: %s."
" Couldn't create lookup table! Terminating.", msg );
system->error_ptr->one(FLERR, errmsg);
}
}
Init_Force_FunctionsOMP( control );
Init_Force_FunctionsOMP(control);
}

171
src/USER-REAXC/reaxc_init_md.cpp
View File

@ -39,8 +39,9 @@
#include "reaxc_tool_box.h"
#include "error.h"
#include "fmt/format.h"
int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
int Init_System(reax_system *system, control_params *control, char * /*msg*/)
{
int i;
reax_atom *atom;
@ -51,32 +52,32 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
// determine the local and total capacity
system->local_cap = MAX( (int)(system->n * safezone), mincap);
system->total_cap = MAX( (int)(system->N * safezone), mincap);
system->local_cap = MAX((int)(system->n * safezone), mincap);
system->total_cap = MAX((int)(system->N * safezone), mincap);
/* estimate numH and Hcap */
system->numH = 0;
if (control->hbond_cut > 0)
for( i = 0; i < system->n; ++i ) {
for(i = 0; i < system->n; ++i) {
atom = &(system->my_atoms[i]);
if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0)
atom->Hindex = system->numH++;
else atom->Hindex = -1;
}
system->Hcap = (int)(MAX( system->numH * saferzone, mincap ));
system->Hcap = (int)(MAX(system->numH * saferzone, mincap));
return SUCCESS;
}
int Init_Simulation_Data( reax_system *system, control_params *control,
simulation_data *data, char * /*msg*/ )
int Init_Simulation_Data(reax_system *system, control_params *control,
simulation_data *data, char * /*msg*/)
{
Reset_Simulation_Data( data, control->virial );
Reset_Simulation_Data(data, control->virial);
/* initialize the timer(s) */
if (system->my_rank == MASTER_NODE) {
data->timing.start = Get_Time( );
data->timing.start = Get_Time();
}
data->step = data->prev_steps = 0;
@ -84,81 +85,82 @@ int Init_Simulation_Data( reax_system *system, control_params *control,
return SUCCESS;
}
void Init_Taper( control_params *control, storage *workspace )
void Init_Taper(control_params *control, storage *workspace)
{
double d1, d7;
double swa, swa2, swa3;
double swb, swb2, swb3;
LAMMPS_NS::Error *error = control->error_ptr;
swa = control->nonb_low;
swb = control->nonb_cut;
if (fabs( swa ) > 0.01 && control->me == 0)
control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
if (fabs(swa) > 0.01 && control->me == 0)
error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
if (swb < 0) {
control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
error->all(FLERR,"Negative upper Taper-radius cutoff");
}
else if( swb < 5 && control->me == 0) {
else if(swb < 5 && control->me == 0) {
char errmsg[256];
snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb );
control->error_ptr->warning( FLERR, errmsg );
snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb);
error->warning(FLERR, errmsg);
}
d1 = swb - swa;
d7 = pow( d1, 7.0 );
swa2 = SQR( swa );
swa3 = CUBE( swa );
swb2 = SQR( swb );
swb3 = CUBE( swb );
d7 = pow(d1, 7.0);
swa2 = SQR(swa);
swa3 = CUBE(swa);
swb2 = SQR(swb);
swb3 = CUBE(swb);
workspace->Tap[7] = 20.0 / d7;
workspace->Tap[6] = -70.0 * (swa + swb) / d7;
workspace->Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7;
workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7;
workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7;
workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
}
int Init_Workspace( reax_system *system, control_params *control,
storage *workspace, char *msg )
int Init_Workspace(reax_system *system, control_params *control,
storage *workspace, char *msg)
{
int ret;
ret = Allocate_Workspace( system, control, workspace,
system->local_cap, system->total_cap, msg );
ret = Allocate_Workspace(system, control, workspace,
system->local_cap, system->total_cap, msg);
if (ret != SUCCESS)
return ret;
memset( &(workspace->realloc), 0, sizeof(reallocate_data) );
Reset_Workspace( system, workspace );
memset(&(workspace->realloc), 0, sizeof(reallocate_data));
Reset_Workspace(system, workspace);
/* Initialize the Taper function */
Init_Taper( control, workspace);
Init_Taper(control, workspace);
return SUCCESS;
}
/************** setup communication data structures **************/
int Init_MPI_Datatypes( reax_system *system, storage * /*workspace*/,
mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/ )
int Init_MPI_Datatypes(reax_system *system, storage * /*workspace*/,
mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/)
{
/* setup the world */
mpi_data->world = comm;
MPI_Comm_size( comm, &(system->wsize) );
MPI_Comm_size(comm, &(system->wsize));
return SUCCESS;
}
int Init_Lists( reax_system *system, control_params *control,
int Init_Lists(reax_system *system, control_params *control,
simulation_data * /*data*/, storage * /*workspace*/, reax_list **lists,
mpi_datatypes * /*mpi_data*/, char * /*msg*/ )
mpi_datatypes * /*mpi_data*/, char * /*msg*/)
{
int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop;
int *hb_top, *bond_top;
@ -166,94 +168,93 @@ int Init_Lists( reax_system *system, control_params *control,
int mincap = system->mincap;
double safezone = system->safezone;
double saferzone = system->saferzone;
LAMMPS_NS::Error *error = system->error_ptr;
bond_top = (int*) calloc( system->total_cap, sizeof(int) );
hb_top = (int*) calloc( system->local_cap, sizeof(int) );
Estimate_Storages( system, control, lists,
bond_top = (int*) calloc(system->total_cap, sizeof(int));
hb_top = (int*) calloc(system->local_cap, sizeof(int));
Estimate_Storages(system, control, lists,
&Htop, hb_top, bond_top, &num_3body);
if (control->hbond_cut > 0) {
/* init H indexes */
total_hbonds = 0;
for( i = 0; i < system->n; ++i ) {
for(i = 0; i < system->n; ++i) {
system->my_atoms[i].num_hbonds = hb_top[i];
total_hbonds += hb_top[i];
}
total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
*lists+HBONDS ) ) {
control->error_ptr->one(FLERR, "Not enough space for hbonds list.");
}
if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
*lists+HBONDS))
error->one(FLERR, "Not enough space for hbonds list.");
(*lists+HBONDS)->error_ptr = system->error_ptr;
}
total_bonds = 0;
for( i = 0; i < system->N; ++i ) {
for(i = 0; i < system->N; ++i) {
system->my_atoms[i].num_bonds = bond_top[i];
total_bonds += bond_top[i];
}
bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
*lists+BONDS))
error->one(FLERR, "Not enough space for bonds list.");
if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
*lists+BONDS ) ) {
control->error_ptr->one(FLERR, "Not enough space for bonds list.");
}
(*lists+BONDS)->error_ptr = system->error_ptr;
/* 3bodies list */
cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
*lists+THREE_BODIES ) ){
control->error_ptr->one(FLERR,"Problem in initializing angles list.");
}
cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
*lists+THREE_BODIES))
error->one(FLERR,"Problem in initializing angles list.");
(*lists+THREE_BODIES)->error_ptr = system->error_ptr;
free( hb_top );
free( bond_top );
free(hb_top);
free(bond_top);
return SUCCESS;
}
void Initialize( reax_system *system, control_params *control,
void Initialize(reax_system *system, control_params *control,
simulation_data *data, storage *workspace,
reax_list **lists, output_controls *out_control,
mpi_datatypes *mpi_data, MPI_Comm comm )
mpi_datatypes *mpi_data, MPI_Comm comm)
{
char msg[MAX_STR];
LAMMPS_NS::Error *error = system->error_ptr;
if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
control->error_ptr->one(FLERR,"Could not create datatypes");
}
if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
"Mpi_data could not be initialized! Terminating.");
if (Init_System(system, control, msg) == FAILURE) {
control->error_ptr->one(FLERR,"System could not be initialized");
}
if (Init_System(system,control,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. System could not be "
"initialized! Terminating.",msg));
if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
control->error_ptr->one(FLERR,"Sim_data could not be initialized");
}
if (Init_Simulation_Data( system,control,data,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
"initialized! Terminating.",msg));
if (Init_Workspace( system, control, workspace, msg ) ==
FAILURE) {
control->error_ptr->one(FLERR,"Workspace could not be initialized");
}
if (Init_Workspace( system,control,workspace,msg) == FAILURE)
error->one(FLERR,"init_workspace: not enough memory. "
"Workspace could not be initialized. Terminating.");
if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) ==
FAILURE) {
control->error_ptr->one(FLERR,"Lists could not be initialized");
}
if (Init_Lists(system, control, data, workspace, lists, mpi_data, msg) ==FAILURE)
error->one(FLERR,fmt::format("Error on: {}. System could not be "
"initialized. Terminating.",msg));
if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
control->error_ptr->one(FLERR,"Could not open output files");
}
if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
"Terminating.",msg));
if (control->tabulate) {
if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
control->error_ptr->one(FLERR,"Lookup table could not be created");
}
}
if (control->tabulate)
if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
"table. Terminating.",msg));
Init_Force_Functions( control );
Init_Force_Functions(control);
}

10
src/balance.cpp
View File

@ -113,7 +113,7 @@ void Balance::command(int narg, char **arg)
if (domain->box_exist == 0)
error->all(FLERR,"Balance command before simulation box is defined");
if (me == 0 && screen) fprintf(screen,"Balancing ...\n");
if (me == 0) utils::logmesg(lmp,"Balancing ...\n");
// parse required arguments
@ -573,8 +573,8 @@ int *Balance::bisection(int sortflag)
int triclinic = domain->triclinic;
double *boxlo,*boxhi,*prd;
if (triclinic == 0) {
if (triclinic == 0) {
boxlo = domain->boxlo;
boxhi = domain->boxhi;
prd = domain->prd;
@ -587,7 +587,7 @@ int *Balance::bisection(int sortflag)
// shrink-wrap simulation box around atoms for input to RCB
// leads to better-shaped sub-boxes when atoms are far from box boundaries
// if triclinic, do this in lamda coords
double shrink[6],shrinkall[6];
shrink[0] = boxhi[0]; shrink[1] = boxhi[1]; shrink[2] = boxhi[2];
@ -597,7 +597,7 @@ int *Balance::bisection(int sortflag)
int nlocal = atom->nlocal;
if (triclinic) domain->x2lamda(nlocal);
for (int i = 0; i < nlocal; i++) {
shrink[0] = MIN(shrink[0],x[i][0]);
shrink[1] = MIN(shrink[1],x[i][1]);

2
src/change_box.cpp
View File

@ -49,7 +49,7 @@ void ChangeBox::command(int narg, char **arg)
error->all(FLERR,"Change_box command before simulation box is defined");
if (narg < 2) error->all(FLERR,"Illegal change_box command");
if (comm->me == 0 && screen) fprintf(screen,"Changing box ...\n");
if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
// group

16
src/comm.h
View File

@ -253,6 +253,22 @@ be generated and LAMMPS may lose atoms or use incorrect periodic images of atoms
interaction lists. To avoid, either define pair style zero with a suitable cutoff
or use comm_modify cutoff.
W: Communication cutoff is shorter than a bond length based estimate. This may lead to errors.
Since LAMMPS stores topology data with individual atoms, all atoms comprising
a bond, angle, dihedral or improper must be present on any sub-domain that
"owns" the atom with the information, either as a local or a ghost atom. The
communication cutoff is what determines up to what distance from a sub-domain
boundary ghost atoms are created. The communication cutoff is by default the
largest non-bonded cutoff plus the neighbor skin distance, but for short or
non-bonded cutoffs and/or long bonds, this may not be sufficient. This warning
indicates that there is an increased risk of a simulation stopping unexpectedly
because of Bond/Angle/Dihedral/Improper atoms missing. It can be silenced by
manually setting the communication cutoff via comm_modify cutoff. However,
since the heuristic used to determine the estimate is not always accurate, it
is not changed automatically and the warning may be ignored depending on the
specific system being simulated.
UNDOCUMENTED
U: OMP_NUM_THREADS environment is not set.

6
src/comm_tiled.h
View File

@ -55,7 +55,7 @@ class CommTiled : public Comm {
private:
int nswap; // # of swaps to perform = 2*dim
int maxswap; // largest nswap can be = 6
// forward/reverse comm info, proc lists include self
int *nsendproc,*nrecvproc; // # of procs to send/recv to/from per swap
@ -76,9 +76,9 @@ class CommTiled : public Comm {
int ***pbc; // dimension flags for PBC adjustments
double ***sendbox; // bounding box of atoms to send per swap/proc
double **cutghostmulti; // cutghost on a per-type basis
double ****sendbox_multi; // bounding box of atoms to send
double ****sendbox_multi; // bounding box of atoms to send
// per swap/proc for multi comm
// exchange comm info, proc lists do not include self

3
src/delete_atoms.cpp
View File

@ -282,8 +282,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
int group1bit = group->bitmask[igroup1];
int group2bit = group->bitmask[igroup2];
if (comm->me == 0 && screen)
fprintf(screen,"System init for delete_atoms ...\n");
if (comm->me == 0) utils::logmesg(lmp,"System init for delete_atoms ...\n");
// request a full neighbor list for use by this command

5
src/delete_bonds.cpp
View File

@ -51,11 +51,10 @@ void DeleteBonds::command(int narg, char **arg)
// init entire system since comm->borders is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
if (comm->me == 0 && screen)
fprintf(screen,"System init for delete_bonds ...\n");
if (comm->me == 0) utils::logmesg(lmp,"System init for delete_bonds ...\n");
lmp->init();
if (comm->me == 0 && screen) fprintf(screen,"Deleting bonds ...\n");
if (comm->me == 0) utils::logmesg(lmp,"Deleting bonds ...\n");
// identify group

3
src/displace_atoms.cpp
View File

@ -34,6 +34,7 @@
#include "math_extra.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -68,7 +69,7 @@ void DisplaceAtoms::command(int narg, char **arg)
error->all(FLERR,"Cannot displace_atoms after "
"reading restart file with per-atom info");
if (comm->me == 0 && screen) fprintf(screen,"Displacing atoms ...\n");
if (comm->me == 0) utils::logmesg(lmp,"Displacing atoms ...\n");
// group and style

3
src/pair_buck_coul_cut.cpp
View File

@ -69,8 +69,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
double r,rexp;
double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = ecoul = 0.0;

28
src/pair_lj_cubic.cpp
View File

@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag)
if (rsq <= cut_inner_sq[itype][jtype])
evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
else
evdwl = epsilon[itype][jtype]*
(PHIS + DPHIDS*t - A3*t*t*t/6.0);
evdwl = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
evdwl *= factor_lj;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
@ -222,10 +221,11 @@ void PairLJCubic::coeff(int narg, char **arg)
double PairLJCubic::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j],
sigma[i][i],sigma[j][j]);
sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]);
cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i],
cut_inner[j][j]);
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
}
@ -321,14 +321,21 @@ void PairLJCubic::read_restart_settings(FILE *fp)
/* ---------------------------------------------------------------------- */
double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype,
double rsq,
double /*factor_coul*/, double factor_lj,
double &fforce)
double rsq,
double /*factor_coul*/, double factor_lj,
double &fforce)
{
double r2inv,r6inv,forcelj,philj;
double r,t;
double rmin;
// this is a truncated potential with an implicit cutoff
if (rsq >= cutsq[itype][jtype]) {
fforce=0.0;
return 0.0;
}
r2inv = 1.0/rsq;
if (rsq <= cut_inner_sq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
@ -344,8 +351,7 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype,
if (rsq <= cut_inner_sq[itype][jtype])
philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
else
philj = epsilon[itype][jtype]*
(PHIS + DPHIDS*t - A3*t*t*t/6.0);
philj = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
return factor_lj*philj;
}

1
src/pair_lj_cut_coul_wolf.cpp
View File

@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j)
lj3[j][i] = lj3[i][j];
lj4[j][i] = lj4[i][j];
offset[j][i] = offset[i][j];
cut_ljsq[j][i] = cut_ljsq[i][j];
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce

10
src/pair_ufm.cpp
View File

@ -53,7 +53,6 @@ PairUFM::~PairUFM()
memory->destroy(uf1);
memory->destroy(uf2);
memory->destroy(uf3);
memory->destroy(uf4);
memory->destroy(offset);
}
}
@ -154,7 +153,6 @@ void PairUFM::allocate()
memory->create(uf1,n+1,n+1,"pair:uf1");
memory->create(uf2,n+1,n+1,"pair:uf2");
memory->create(uf3,n+1,n+1,"pair:uf3");
memory->create(uf4,n+1,n+1,"pair:uf4");
memory->create(offset,n+1,n+1,"pair:offset");
}
@ -225,12 +223,12 @@ double PairUFM::init_one(int i, int j)
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
scale[i][j] = 1.0;
}
uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);
uf2[i][j] = 1.0 / pow(sigma[i][j],2.0);
uf3[i][j] = epsilon[i][j];
uf4[i][j] = sigma[i][j];
if (offset_flag) {
double ratio = pow(cut[i][j] / sigma[i][j],2.0);
@ -240,7 +238,6 @@ double PairUFM::init_one(int i, int j)
uf1[j][i] = uf1[i][j];
uf2[j][i] = uf2[i][j];
uf3[j][i] = uf3[i][j];
uf4[j][i] = uf4[i][j];
scale[j][i] = scale[i][j];
offset[j][i] = offset[i][j];
@ -263,7 +260,8 @@ void PairUFM::write_restart(FILE *fp)
fwrite(&epsilon[i][j],sizeof(double),1,fp);
fwrite(&sigma[i][j],sizeof(double),1,fp);
fwrite(&cut[i][j],sizeof(double),1,fp);
}
fwrite(&scale[i][j],sizeof(double),1,fp);
}
}
}
@ -287,10 +285,12 @@ void PairUFM::read_restart(FILE *fp)
utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,NULL,error);
}
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
}
}
}

2
src/pair_ufm.h
View File

@ -51,7 +51,7 @@ class PairUFM : public Pair {
double cut_global;
double **cut,**scale;
double **epsilon,**sigma;
double **uf1,**uf2,**uf3,**uf4,**offset;
double **uf1,**uf2,**uf3,**offset;
virtual void allocate();
};

2
src/pair_zbl.cpp
View File

@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp)
void PairZBL::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
fprintf(fp,"%d %g\n",i,z[i]);
fprintf(fp,"%d %g %g\n",i,z[i],z[i]);
}
/* ----------------------------------------------------------------------

5
src/read_dump.cpp
View File

@ -120,7 +120,7 @@ void ReadDump::command(int narg, char **arg)
// find the snapshot and read/bcast/process header info
if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
if (me == 0) utils::logmesg(lmp,"Scanning dump file ...\n");
bigint ntimestep = seek(nstep,1);
if (ntimestep < 0)
@ -135,8 +135,7 @@ void ReadDump::command(int narg, char **arg)
// read in the snapshot and reset system
if (me == 0 && screen)
fprintf(screen,"Reading snapshot from dump file ...\n");
if (me == 0) utils::logmesg(lmp,"Reading snapshot from dump file ...\n");
bigint natoms_prev = atom->natoms;
atoms();

9
src/read_restart.cpp
View File

@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
// open single restart file or base file for multiproc case
if (me == 0) {
if (screen) fprintf(screen,"Reading restart file ...\n");
utils::logmesg(lmp,"Reading restart file ...\n");
std::string hfile = file;
if (multiproc) {
hfile.replace(hfile.find("%"),1,"base");
@ -620,10 +620,9 @@ void ReadRestart::header()
if (flag == VERSION) {
char *version = read_string();
if (me == 0) {
if (screen) fprintf(screen," restart file = %s, LAMMPS = %s\n",
version,universe->version);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" restart file = {}, LAMMPS = {}\n",
version,universe->version));
delete [] version;
// we have no forward compatibility, thus exit with error

25
src/replicate.cpp
View File

@ -48,7 +48,7 @@ void Replicate::command(int narg, char **arg)
int me = comm->me;
int nprocs = comm->nprocs;
if (me == 0 && screen) fprintf(screen,"Replicating atoms ...\n");
if (me == 0) utils::logmesg(lmp,"Replicating atoms ...\n");
// nrep = total # of replications
@ -349,12 +349,14 @@ void Replicate::command(int narg, char **arg)
int size_buf_all = 0;
MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
if (me == 0 && screen) {
fmt::print(screen," bounding box image = ({} {} {}) to ({} {} {})\n",
_imagelo[0],_imagelo[1],_imagelo[2],
_imagehi[0],_imagehi[1],_imagehi[2]);
fmt::print(screen," bounding box extra memory = {:.2f} MB\n",
(double)size_buf_all*sizeof(double)/1024/1024);
if (me == 0) {
auto mesg = fmt::format(" bounding box image = ({:.8} {:.8} {:.8}) "
"to ({:.8} {:.8} {:.8})\n",
_imagelo[0],_imagelo[1],_imagelo[2],
_imagehi[0],_imagehi[1],_imagehi[2]);
mesg += fmt::format(" bounding box extra memory = {:.2f} MB\n",
(double)size_buf_all*sizeof(double)/1024/1024);
utils::logmesg(lmp,mesg);
}
// rnk offsets
@ -632,11 +634,10 @@ void Replicate::command(int narg, char **arg)
int sum = 0;
MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
double avg = (double) sum / nprocs;
if (me == 0 && screen)
fprintf(screen," average # of replicas added to proc = %.2f "
"out of %i (%.2f %%)\n",
avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
if (me == 0)
utils::logmesg(lmp,fmt::format(" average # of replicas added to proc ="
" {:.2f} out of {} ({:.2f}%)\n",
avg,nx*ny*nz,avg/(nx*ny*nz)*100.0));
} else {
for (int iproc = 0; iproc < nprocs; iproc++) {

4
src/set.cpp
View File

@ -82,7 +82,7 @@ void Set::command(int narg, char **arg)
// loop over keyword/value pairs
// call appropriate routine to reset attributes
if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
if (comm->me == 0) utils::logmesg(lmp,"Setting atom values ...\n");
int allcount,origarg;
@ -1264,7 +1264,7 @@ void Set::topology(int keyword)
// init entire system since comm->exchange is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
if (comm->me == 0 && screen) fprintf(screen," system init for set ...\n");
if (comm->me == 0) utils::logmesg(lmp," system init for set ...\n");
lmp->init();
if (domain->triclinic) domain->x2lamda(atom->nlocal);

2
src/utils.cpp
View File

@ -82,7 +82,7 @@ using namespace LAMMPS_NS;
* even with char * type variables.
* Example: utils::strmatch(text, std::string("^") + charptr)
*/
bool utils::strmatch(std::string text, std::string pattern)
bool utils::strmatch(const std::string &text, const std::string &pattern)
{
const int pos = re_match(text.c_str(),pattern.c_str());
return (pos >= 0);

4
src/utils.h
View File

@ -35,7 +35,7 @@ namespace LAMMPS_NS {
* \param pattern the search pattern, which may contain regexp markers
* \return true if the pattern matches, false if not
*/
bool strmatch(std::string text, std::string pattern);
bool strmatch(const std::string &text, const std::string &pattern);
/** \brief Send message to screen and logfile, if available
*
@ -155,7 +155,7 @@ namespace LAMMPS_NS {
* \param line string that should be trimmed
* \return new string without comment (string)
*/
std::string trim_comment(const std::string & line);
std::string trim_comment(const std::string &line);
/**
* \brief Count words in string

3
src/write_data.cpp
View File

@ -105,8 +105,7 @@ void WriteData::command(int narg, char **arg)
// e.g. pair hybrid coeffs, dpd ghost-atom velocity setting
if (noinit == 0) {
if (comm->me == 0 && screen)
fputs("System init for write_data ...\n",screen);
if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n");
lmp->init();
// move atoms to new processors before writing file

3
src/write_restart.cpp
View File

@ -87,8 +87,7 @@ void WriteRestart::command(int narg, char **arg)
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
if (noinit == 0) {
if (comm->me == 0 && screen)
fprintf(screen,"System init for write_restart ...\n");
if (comm->me == 0) utils::logmesg(lmp,"System init for write_restart ...\n");
lmp->init();
// move atoms to new processors before writing file

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
View File

@ -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
View File

@ -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
4 -4.7433294908395087e+00 1.3313080392440735e+00 -3.4491815447070771e+00
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
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@ -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
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@ -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
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@ -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
View File

@ -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
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@ -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
View File

@ -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
View File

@ -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
View File

@ -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
View File

@ -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
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@ -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
View File

@ -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
View File

@ -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
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@ -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
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@ -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
10 7.6881898642091440e-02 -2.1261632693724342e-01 2.3398538464963828e-02
11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
12 4.5575293493957508e-01 4.4215285128865606e-02 -1.0838174668791306e-01
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-
2.6892905229741615e+00 1.8773074522980040e+00 1.6971210837031294e+00 -6.5045070186391307e-01 7.2382715610406489e-02 -3.1681519062327174e-01
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
10 7.6802510950124692e-02 -2.1164687608059429e-01 2.3118841931212428e-02
11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
12 4.5379546778717467e-01 4.3667011070801773e-02 -1.0853187850141469e-01
13 8.5243479408163791e-02 1.3932000514239925e-02 -3.1381748012984677e-02
14 5.1435367326329827e-02 1.3343258442794605e-02 -1.1493564124751957e-01
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
22 -2.9638222891418445e-02 -1.1252824193905071e-02 -2.4457744535956755e-02
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
View File

@ -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
View File

@ -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
View File

@ -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")