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Merge pull request #2711 from wmbrownIntel/tersoff-gpu-multitype-fix

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Fixes issues from Feb 2021 GPU package: update for tersoff styles using multiple types and lj/charmm/coul/charmm
This commit is contained in:
Axel Kohlmeyer
2021-04-20 19:38:03 -04:00
committed by GitHub
parent ce09f728dd c46f1b5241
commit f1945522c4
25 changed files with 366 additions and 312 deletions
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3
cmake/CMakeLists.txt
View File

@ -802,7 +802,10 @@ if(PKG_GPU)
message(STATUS "<<< GPU package settings >>>
-- GPU API: ${GPU_API}")
if(GPU_API STREQUAL "CUDA")
message(STATUS "CUDA Compiler: ${CUDA_NVCC_EXECUTABLE}")
message(STATUS "GPU default architecture: ${GPU_ARCH}")
message(STATUS "GPU binning with CUDPP: ${CUDPP_OPT}")
message(STATUS "CUDA MPS support: ${CUDA_MPS_SUPPORT}")
elseif(GPU_API STREQUAL "HIP")
message(STATUS "HIP platform: ${HIP_PLATFORM}")
message(STATUS "HIP architecture: ${HIP_ARCH}")

3
doc/src/pair_hybrid.rst
View File

@ -452,6 +452,9 @@ the same or else LAMMPS will generate an error.
Pair style *hybrid/scaled* currently only works for non-accelerated
pair styles and pair styles from the OPT package.
When using pair styles from the GPU package they must not be listed
multiple times. LAMMPS will detect this and abort.
Related commands
""""""""""""""""

2
lib/gpu/lal_charmm.cpp
View File

@ -150,7 +150,7 @@ int CHARMMT::loop(const int eflag, const int vflag) {
&_cut_coul_innersq, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &ljd, &sp_lj,
this->k_pair.run(&this->atom->x, &lj1, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, this->_nbor_data,
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,

21
lib/gpu/lal_charmm.cu
View File

@ -29,7 +29,8 @@ _texture(q_tex, int2);
#endif
__kernel void k_charmm(const __global numtyp4 *restrict x_,
const __global numtyp2 *restrict ljd,
const __global numtyp4 *restrict lj1,
const int lj_types,
const __global numtyp *restrict sp_lj,
const __global int *dev_nbor,
const __global int *dev_packed,
@ -88,20 +89,14 @@ __kernel void k_charmm(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (rsq<cut_bothsq) {
numtyp r2inv=ucl_recip(rsq);
numtyp forcecoul, force_lj, force, switch1;
numtyp lj3, lj4;
numtyp forcecoul, force_lj, force, r6inv, switch1;
if (rsq < cut_ljsq) {
numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
numtyp sig_r_6 = sig6*sig6*r2inv;
sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
lj4 = (numtyp)4.0*eps*sig_r_6;
lj3 = lj4*sig_r_6;
force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
r6inv = r2inv*r2inv*r2inv;
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
if (rsq > cut_lj_innersq) {
switch1 = (cut_ljsq-rsq);
numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
@ -109,7 +104,7 @@ __kernel void k_charmm(const __global numtyp4 *restrict x_,
switch1 *= switch1;
switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
denom_lj;
switch2 *= lj3-lj4;
switch2 *= r6inv*(lj1[mtype].z*r6inv-lj1[mtype].w);
force_lj = force_lj*switch1+switch2;
}
} else
@ -137,7 +132,7 @@ __kernel void k_charmm(const __global numtyp4 *restrict x_,
if (EVFLAG && eflag) {
e_coul += forcecoul;
if (rsq < cut_ljsq) {
numtyp e=lj3-lj4;
numtyp e=r6inv*(lj1[mtype].z*r6inv-lj1[mtype].w);
if (rsq > cut_lj_innersq)
e *= switch1;
energy+=factor_lj*e;

12
lib/gpu/lal_tersoff.cpp
View File

@ -108,10 +108,7 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
_nparams = nparams;
_nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
_cutsq_max=0.0;
for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) {
@ -120,12 +117,10 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
}
}
}
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
// --------------------------------------------------------------------
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
@ -235,7 +230,6 @@ void TersoffT::clear() {
ts3.clear();
ts4.clear();
ts5.clear();
cutsq_pair.clear();
map.clear();
elem2param.clear();
_zetaij.clear();
@ -286,7 +280,7 @@ int TersoffT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff.cu
View File

@ -226,17 +226,13 @@ _texture_2d( pos_tex,int4);
#endif
__kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair,
const int ntypes, __global int * dev_nbor,
const numtyp cutsq, const int ntypes,
__global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom_in) {
const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) {
const int i=dev_packed[ii];
int nbor=ii+nbor_pitch;
@ -245,9 +241,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -258,11 +251,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff.h
View File

@ -73,7 +73,7 @@ class Tersoff : public BaseThree<numtyp, acctyp> {
/// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb
UCL_D_Vec<numtyp4> ts5;
UCL_D_Vec<numtyp> cutsq_pair;
numtyp _cutsq_max;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;

5
lib/gpu/lal_tersoff_extra.h
View File

@ -142,7 +142,10 @@ ucl_inline numtyp ters_fa_d(const numtyp r,
numtyp *ans_d)
{
#ifndef ONETYPE
if (r > param_bigr + param_bigd) return (numtyp)0.0;
if (r > param_bigr + param_bigd) {
*ans_d = (numtyp)0.0;
return (numtyp)0.0;
}
#endif
numtyp dfc;
const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc);

12
lib/gpu/lal_tersoff_mod.cpp
View File

@ -105,10 +105,7 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
_nparams = nparams;
_nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
_cutsq_max=0.0;
for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) {
@ -117,12 +114,10 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
}
}
}
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY);
@ -229,7 +224,6 @@ void TersoffMT::clear() {
ts3.clear();
ts4.clear();
ts5.clear();
cutsq_pair.clear();
map.clear();
elem2param.clear();
_zetaij.clear();
@ -275,7 +269,7 @@ int TersoffMT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff_mod.cu
View File

@ -220,17 +220,13 @@ _texture_2d( pos_tex,int4);
#endif
__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair,
const int ntypes, __global int * dev_nbor,
const numtyp cutsq, const int ntypes,
__global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom) {
const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) {
const int i=dev_packed[ii];
int nbor=ii+nbor_pitch;
@ -239,9 +235,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -252,11 +245,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff_mod.h
View File

@ -76,7 +76,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
/// ts5.x = c5, ts5.y = h
UCL_D_Vec<numtyp4> ts5;
UCL_D_Vec<numtyp> cutsq_pair;
numtyp _cutsq_max;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;

12
lib/gpu/lal_tersoff_zbl.cpp
View File

@ -112,10 +112,7 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
_nparams = nparams;
_nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
_cutsq_max=0.0;
for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) {
@ -124,12 +121,10 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
}
}
}
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY);
@ -253,7 +248,6 @@ void TersoffZT::clear() {
ts4.clear();
ts5.clear();
ts6.clear();
cutsq_pair.clear();
map.clear();
elem2param.clear();
_zetaij.clear();
@ -299,7 +293,7 @@ int TersoffZT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff_zbl.cu
View File

@ -238,17 +238,13 @@ _texture( ts6_tex,int4);
#endif
__kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair,
const int ntypes, __global int * dev_nbor,
const numtyp cutsq, const int ntypes,
__global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom) {
const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) {
const int i=dev_packed[ii];
int nbor=ii+nbor_pitch;
@ -257,9 +253,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -270,11 +263,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff_zbl.h
View File

@ -80,7 +80,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
/// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
UCL_D_Vec<numtyp4> ts6;
UCL_D_Vec<numtyp> cutsq_pair;
numtyp _cutsq_max;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;

9
src/pair_hybrid.cpp
View File

@ -547,6 +547,15 @@ void PairHybrid::init_style()
if (used == 0) error->all(FLERR,"Pair hybrid sub-style is not used");
}
// The GPU library uses global data for each pair style, so the
// same style must not be used multiple times
for (istyle = 0; istyle < nstyles; istyle++) {
bool is_gpu = (((PairHybrid *)styles[istyle])->suffix_flag & Suffix::GPU);
if (multiple[istyle] && is_gpu)
error->all(FLERR,"GPU package styles must not be used multiple times");
}
// check if special_lj/special_coul overrides are compatible
for (istyle = 0; istyle < nstyles; istyle++) {

8
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 1e-11
prerequisites: ! |
pair eam/fs
@ -13,7 +13,7 @@ pair_coeff: ! |
2 2 eam Ni_u3.eam
extract: ! ""
natoms: 32
init_vdwl: 0.713225916338978
init_vdwl: 0.7132259163389776
init_coul: 0
init_stress: ! |2-
2.6556151567263032e+02 2.6660724159085703e+02 2.4812081237895359e+02 6.0264893464561915e+00 -6.6027371615114303e+00 -1.4187579099120772e+01
@ -50,7 +50,7 @@ init_forces: ! |2
30 -8.7442364632334701e-01 -8.5922993943854902e+00 -3.1671240722317777e+00
31 3.1880080741982892e+00 -5.0021160844369490e+00 -2.7083467494366831e-01
32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
run_vdwl: 0.669352105052575
run_vdwl: 0.6693521050525746
run_coul: 0
run_stress: ! |2-
2.6541041873586806e+02 2.6644256162479292e+02 2.4793398704069506e+02 5.9903981717659827e+00 -6.6045526000630410e+00 -1.4160943794248436e+01

8
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
@ -13,7 +13,7 @@ pair_coeff: ! |
* * eam/fs AlFe_mm.eam.fs NULL Al
extract: ! ""
natoms: 32
init_vdwl: 15.6583494469006
init_vdwl: 15.658349446900637
init_coul: 0
init_stress: ! |2-
3.1757662346015599e+02 3.1488042003987044e+02 2.9518192213010605e+02 8.0970202601485379e+00 -4.6038792816319125e+00 -1.1521259274290610e+01
@ -50,7 +50,7 @@ init_forces: ! |2
30 -2.0584055270338175e+00 -5.2207163606526530e+00 -4.6304543222177532e+00
31 1.2014109675977875e+00 -6.5554529419137078e+00 2.1453874832093329e+00
32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
run_vdwl: 15.6055369596825
run_vdwl: 15.605536959682482
run_coul: 0
run_stress: ! |2-
3.1739734448741643e+02 3.1467775824072135e+02 2.9494960877836593e+02 8.0575431550134713e+00 -4.6069278562709943e+00 -1.1484582135772436e+01

1
unittest/force-styles/tests/manybody-pair-tersoff.yaml
View File

@ -2,7 +2,6 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:20 2021
epsilon: 5e-13
skip_tests: gpu
prerequisites: ! |
pair tersoff
pre_commands: ! |

3
unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:20 2021
epsilon: 5e-11
skip_tests: gpu
epsilon: 5e-9
prerequisites: ! |
pair tersoff/zbl
pre_commands: ! |

106
unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
epsilon: 5e-14
skip_tests: gpu
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:07 2021
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut
@ -17,86 +16,85 @@ pair_coeff: ! |
1 2 lj/cut 0.01 1.75 8
1 3 lj/cut 0.02 2.85 8
1 4 lj/cut 0.0173205 2.8 8
1 5 lj/cut 0.0173205 2.8 8
2 2 lj/cut 0.005 1 8
2 3 lj/cut 0.01 2.1 8
2 4 lj/cut 0.005 0.5 8
2 5 lj/cut 0.00866025 2.05 8
3 3 lj/cut 0.02 3.2 8
3 4 lj/cut 0.0173205 3.15 8
3 5 lj/cut 0.0173205 3.15 8
4 4 lj/cut 0.015 3.1 8
4 5 lj/cut 0.015 3.1 8
5 5 lj/cut 0.015 3.1 8
* * coul/cut
3 3 none
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_coul: -127.494586297384
init_vdwl: 745.8729165577952
init_coul: -138.51281549901438
init_stress: ! |2-
2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
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init_forces: ! |2
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6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
6 -8.2989098462283039e+02 9.6019325436904921e+02 1.1479348548947717e+03
7 6.6019203897045301e+01 -3.4002739206175022e+02 -1.6963964881803979e+03
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24 3.4173068949839667e+01 -2.0194449586908348e+02 1.0982812303394964e+02
25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
27 4.8960638929347951e+01 -2.1594451942422438e+02 8.6425489362011916e+01
28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
run_vdwl: 719.583657033589
run_coul: -127.40544584254
run_vdwl: 716.3802195867241
run_coul: -138.41949137400766
run_stress: ! |2-
2.1066855251881925e+03 2.1118463017620702e+03 4.3411898896739367e+03 -7.3939094916433964e+02 3.4004309224046892e+01 6.3091802194682043e+02
2.0979303990927456e+03 2.1001765345686881e+03 4.3095704231054315e+03 -7.3090278796437826e+02 1.9971774954468970e+01 6.3854079301261561e+02
run_forces: ! |2
1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
4 -7.7881294728555828e+00 2.1395223669670709e+00 -5.8946911982403414e+00
5 -2.9015406841040750e+00 -3.3190775902304690e+00 1.2028378254388521e+01
6 -8.0488833369818803e+02 9.1802981835006187e+02 1.0244099127408372e+03
7 5.5465440662485150e+01 -3.1049131627300432e+02 -1.5711945284966396e+03
8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
9 7.8594917874857543e+01 7.6787239820699739e+01 3.4114513928465578e+02
10 5.2093084326233679e+02 -5.9871672888830824e+02 -1.8144904320802175e+02
11 -3.3489474910616370e+00 -4.7299066233626039e+00 -1.0148722292306179e+01
12 2.0817110693939330e+01 9.8621648346024777e+00 -6.7801624810903709e+00
13 7.6705047254095406e+00 -3.1868508087899996e+00 -1.5820764985177732e-01
14 -4.5784791310044675e+00 1.1138053855319887e+00 -8.6502065778611730e+00
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29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
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7 6.3415313059583099e+01 -3.1516725367592539e+02 -1.5545584841600896e+03
8 1.2443895440675962e+02 -8.9966546620018491e+01 3.7528288654519253e+02
9 7.8562021792928846e+01 7.6737772485099740e+01 3.4097956793351517e+02
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13 7.6704892224392722e+00 -3.1868449584865046e+00 -1.5821377982473980e-01
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17 -4.2754398440828430e+02 3.0289566960675381e+02 1.1220989215843697e+03
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20 -3.4397798875877807e+00 -3.1640142907323199e+00 4.1983853511543821e+00
21 -6.8058847895033125e+01 -7.8380439852912886e+01 2.1144611822725810e+02
22 -1.0497864675042641e+02 -2.4878735013483009e+01 -1.5988818740798348e+02
23 1.7253258234009186e+02 1.0200252121753527e+02 -5.1030908277968685e+01
24 3.5760727178399790e+01 -2.0057598226072813e+02 1.1032480117076591e+02
25 -1.4570194437506802e+02 2.0679739580300286e+01 -1.2162176434722556e+02
26 1.0901404321356092e+02 1.7901646282634897e+02 1.2412667553028452e+01
27 4.8033700837518651e+01 -2.1205635024551196e+02 8.4317526475629421e+01
28 -1.7229323238986416e+02 7.0823275743089638e+01 -1.1557274387241809e+02
29 1.2500309665422407e+02 1.4088628735688107e+02 3.1828917009980870e+01
...

129
unittest/force-styles/tests/mol-pair-hybrid-scaled.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:07 2021
epsilon: 5e-14
skip_tests: gpu intel omp
prerequisites: ! |
@ -31,74 +31,75 @@ pair_coeff: ! |
5 5 lj/cut 0.015 3.1 8
* * coul/cut 1
* * coul/cut 2
2 3 none
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_coul: -127.494586297384
init_vdwl: 695.3728483503972
init_coul: 118.95803822933868
init_stress: ! |2-
2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
2.1020038760662910e+03 2.1696900014167491e+03 4.2400143530641753e+03 -8.4820804228720078e+02 3.1662186032408862e+01 6.7609982605789560e+02
init_forces: ! |2
1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
1 1.2395744433084418e+02 4.0360040310773837e+02 1.4710329775938777e+02
2 2.0403866219573294e+00 3.7427015227202860e+00 -5.2095053499948687e+00
3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
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11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
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29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
run_vdwl: 719.583657033589
run_coul: -127.40544584254
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25 -1.4171132869700503e+02 2.4473995934890809e+01 -1.1380863842227539e+02
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27 4.8962849172262672e+01 -2.1594262411895849e+02 8.6423873663236122e+01
28 -1.7737980202409483e+02 6.9833302792655687e+01 -1.1687995083239473e+02
29 1.2576338082394257e+02 1.4027600476554844e+02 3.4298300872164091e+01
run_vdwl: 666.6114372300175
run_coul: 119.0349803664172
run_stress: ! |2-
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2.0554653461439952e+03 2.1240816159348624e+03 3.9864296321079441e+03 -8.2113807711720642e+02 4.5860921368817714e+01 6.3795624388863928e+02
run_forces: ! |2
1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
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8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
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23 1.7253257365878264e+02 1.0200250230245655e+02 -5.1030905034776815e+01
24 3.5759299481226734e+01 -2.0057859782619599e+02 1.1032111627497152e+02
25 -1.4570195714964908e+02 2.0679748005808605e+01 -1.2162175868970056e+02
26 1.0901403460528100e+02 1.7901644500696690e+02 1.2412674623332103e+01
27 4.8035883250870448e+01 -2.1205445789284894e+02 8.4315888267103702e+01
28 -1.7229323056476886e+02 7.0823266235363889e+01 -1.1557273097021344e+02
29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
1 1.2147752778287347e+02 3.9534374510798301e+02 1.4413605468707195e+02
2 2.0399930128993224e+00 3.7557805682682748e+00 -5.2058063128492336e+00
3 -1.3333096721751764e+02 -3.7844737951764535e+02 -1.4238961467845959e+02
4 -8.8134959904656007e+00 2.0713309772867512e+00 -6.4488585600230390e+00
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6 -8.0167356407303771e+02 9.1511139207343115e+02 1.0260272560535318e+03
7 5.5505611657656395e+01 -3.1051895449278589e+02 -1.5710947343097826e+03
8 2.0529374503578478e+02 -2.0214215494247814e+01 7.2625230302681450e+02
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20 -1.1969830459758257e+00 -8.8960771143457151e-01 9.2526061301410900e-01
21 -6.8060732684000939e+01 -7.8361174093266939e+01 2.1144116321844479e+02
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23 1.7368084263289987e+02 1.0120586644080414e+02 -5.1841492516928824e+01
24 3.5901478353702402e+01 -2.0053113579605662e+02 1.1040539818330446e+02
25 -1.4257916099779564e+02 2.4374225442971877e+01 -1.1459703108843671e+02
26 1.1121725716987784e+02 1.8123540984908496e+02 1.5706480723289609e+01
27 4.7997433858479745e+01 -2.1209575374436324e+02 8.4297950741699410e+01
28 -1.7410976565710496e+02 6.8409754929264125e+01 -1.1446187451410728e+02
29 1.2345981204292134e+02 1.3785309073312925e+02 3.4004852992123624e+01
...

162
unittest/force-styles/tests/mol-pair-hybrid.yaml
View File

@ -1,99 +1,99 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:07 2021
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut
pair lj96/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: hybrid lj/cut 8.0 lj/cut 8.0
pair_style: hybrid lj/cut 8.0 lj96/cut 8.0
pair_coeff: ! |
1 1 lj/cut 1 0.02 2.5 8
1 2 lj/cut 1 0.01 1.75 8
1 3 lj/cut 1 0.02 2.85 8
1 4 lj/cut 1 0.0173205 2.8 8
1 5 lj/cut 1 0.0173205 2.8 8
2 2 lj/cut 1 0.005 1 8
2 3 lj/cut 1 0.01 2.1 8
2 4 lj/cut 2 0.005 0.5 8
2 5 lj/cut 2 0.00866025 2.05 8
3 3 lj/cut 2 0.02 3.2 8
3 4 lj/cut 2 0.0173205 3.15 8
3 5 lj/cut 2 0.0173205 3.15 8
4 4 lj/cut 2 0.015 3.1 8
4 5 lj/cut 2 0.015 3.1 8
5 5 lj/cut 2 0.015 3.1 8
1 1 lj/cut 0.02 2.5 8
1 2 lj/cut 0.01 1.75 8
1 3 lj/cut 0.02 2.85 8
1 4 lj/cut 0.0173205 2.8 8
1 5 none
2 2 lj/cut 0.005 1 8
2 3 lj/cut 0.01 2.1 8
2 4 lj96/cut 0.005 0.5 8
2 5 lj96/cut 0.00866025 2.05 8
3 3 lj96/cut 0.02 3.2 8
3 4 lj96/cut 0.0173205 3.15 8
3 5 lj96/cut 0.0173205 3.15 8
4 4 lj96/cut 0.015 3.1 8
4 5 none
5 5 lj96/cut 0.015 3.1 8
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_vdwl: 652.4450882982227
init_coul: 0
init_stress: ! |2-
2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02
1.6199549089538609e+03 1.8652222871458566e+03 4.3555170935393007e+03 -9.5632547516887212e+02 -2.2845869578774162e+02 6.9982627975055175e+02
init_forces: ! |2
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00
5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03
8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00
12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00
13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01
14 -3.3852721292265100e+00 6.8636181241903504e-01 -8.7507190862499726e+00
15 -2.0454999188605286e-01 8.4846165523049883e+00 3.0131615419406708e+00
16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03
17 -4.5334300923766710e+02 3.1554283255882558e+02 1.2058417793481196e+03
18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02
19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03
20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04
21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02
22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02
23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01
24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02
25 -1.4851489147738829e+02 2.3907118122949107e+01 -1.2485634873166315e+02
26 1.1191129453598201e+02 1.8789774664223359e+02 1.2650137204319886e+01
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
run_vdwl: 719.443281677466
1 -2.3333467289742931e+01 2.6993142283476851e+02 3.3272495963292283e+02
2 1.5828552013445056e+02 1.3025008546972211e+02 -1.8629688302475225e+02
3 -1.3529016849461223e+02 -3.8704356552446848e+02 -1.4569166096697677e+02
4 -7.8711116846129050e+00 2.1350517679284451e+00 -5.5954561911890046e+00
5 -2.5177006460693390e+00 -4.0521653208614632e+00 1.2152678277353530e+01
6 -8.3190697480339566e+02 9.6394156556954056e+02 1.1509082485986419e+03
7 6.4961865086373535e+01 -3.3998877273576284e+02 -1.7032949977108992e+03
8 1.3800067755917669e+02 -1.0575764259058835e+02 3.8568183849544192e+02
9 7.9156940582018805e+01 8.5272978047670051e+01 3.5032172427046436e+02
10 5.3118723340662132e+02 -6.1040797933322176e+02 -1.8355763882870201e+02
11 -2.3531003777844695e+00 -5.9077049537176469e+00 -9.6590265504356907e+00
12 1.7525454559786660e+01 1.0636445740481784e+01 -7.9240149067722738e+00
13 8.0985903919880737e+00 -3.2096212808671210e+00 -1.4884740337815178e-01
14 -3.3853022166233191e+00 6.8640988271648729e-01 -8.7507072432538457e+00
15 -2.0454983537269980e-01 8.4846157143527687e+00 3.0131531921339136e+00
16 4.6326233922126522e+02 -3.3087556531781973e+02 -1.1892999860848122e+03
17 -4.5359533332836713e+02 3.1593155242296575e+02 1.2054040116538242e+03
18 -1.2313292578060062e-02 -2.5378393942268991e-02 2.2968315649798128e-02
19 3.0439100375925543e-04 -2.4779478988349023e-04 1.7258398467618651e-03
20 -9.8045055969651082e-04 -1.0028949153285463e-03 3.5715001758946177e-04
21 -5.7186294103147572e+00 -6.6344147796080684e+00 1.8654007864095536e+01
22 -8.9567671655515344e+00 -2.1701845330290590e+00 -1.4052631842883260e+01
23 1.4673371058172327e+01 8.8071981142288021e+00 -4.5994772330864269e+00
24 3.2769508891728725e+00 -1.7316771489185900e+01 9.3887574366841235e+00
25 -1.2406052232816045e+01 1.9955673026898786e+00 -1.0432202322872895e+01
26 9.1216838958879958e+00 1.5316110435596807e+01 1.0304939537049307e+00
27 3.8455233865293490e+00 -1.8678583225803411e+01 7.2399697763695485e+00
28 -1.4536949587460585e+01 6.2480560831561052e+00 -9.8361741655762192e+00
29 1.0692946253413785e+01 1.2432540782763471e+01 2.5948100184389560e+00
run_vdwl: 624.1198434527859
run_coul: 0
run_stress: ! |2-
2.1330153957371017e+03 2.1547728168285512e+03 4.3976497417710170e+03 -7.3873328448298525e+02 4.1743821105367225e+01 6.2788012209191243e+02
1.5811055300513408e+03 1.8260026652593124e+03 4.0928122296059910e+03 -9.3274940961565028e+02 -2.0869586127604293e+02 6.5975565836651401e+02
run_forces: ! |2
1 -2.0299419751359796e+01 2.6686193378822901e+02 3.2358785870694004e+02
2 1.5298617928491248e+02 1.2596516341409225e+02 -1.7961292655338647e+02
3 -1.3353630652439793e+02 -3.7923748696131213e+02 -1.4291839793625775e+02
4 -7.8374717836161771e+00 2.1276610789823414e+00 -5.5845014473820624e+00
5 -2.5014258630866699e+00 -4.0250131424704385e+00 1.2103512372025625e+01
6 -8.0681462887292412e+02 9.2165637136761688e+02 1.0270795806932804e+03
7 5.5780279349903594e+01 -3.1117530951561696e+02 -1.5746991292869038e+03
8 1.3452983055534955e+02 -1.0064659350255846e+02 3.8851791558207583e+02
9 7.6746213883426122e+01 8.2501469877402286e+01 3.3944351200617950e+02
10 5.2128033527695618e+02 -5.9920098848285909e+02 -1.8126029815043356e+02
11 -2.3573118090915246e+00 -5.8616944550888350e+00 -9.6049808811326240e+00
12 1.7503975847822890e+01 1.0626930310560827e+01 -8.0603160272054950e+00
13 8.0530313322973104e+00 -3.1756495170399104e+00 -1.4618315664740525e-01
14 -3.3416065168069760e+00 6.6492606336082127e-01 -8.6345131440469647e+00
15 -2.2253843262374870e-01 8.5025661635348619e+00 3.0369735873081569e+00
16 4.3476311264989528e+02 -3.1171086735551455e+02 -1.1135217194927461e+03
17 -4.2469846140777202e+02 2.9615411776780638e+02 1.1302573488400678e+03
18 -1.8849981672825901e-02 -3.3371636477421286e-02 3.0986293443778724e-02
19 3.0940277774413972e-04 -2.4634536455373055e-04 1.7433360008861018e-03
20 -9.8648131277150768e-04 -1.0112587134526944e-03 3.6932948773965422e-04
21 -7.0490745283106705e+01 -7.9749153581142281e+01 2.2171003384646417e+02
22 -1.0638717908920059e+02 -2.5949502163177943e+01 -1.6645589526812256e+02
23 1.7686797710735050e+02 1.0571018898885526e+02 -5.5243337084099444e+01
24 3.8206017656281247e+01 -2.1022820141992992e+02 1.1260711266189016e+02
25 -1.4918881473530885e+02 2.3762151395876515e+01 -1.2549188139143089e+02
26 1.1097059498808326e+02 1.8645503634228552e+02 1.2861559677865269e+01
27 5.0800844984832011e+01 -2.2296588090685447e+02 8.8607367716323097e+01
28 -1.7694190504288861e+02 7.6029945485181912e+01 -1.1950518150242056e+02
29 1.2614894925528131e+02 1.4694250820033537e+02 3.0893386672863009e+01
1 -2.0299545735132892e+01 2.6684807204226053e+02 3.2358468359237850e+02
2 1.5298613010577799e+02 1.2596515036763115e+02 -1.7961295708782035e+02
3 -1.3353752998744326e+02 -3.7923796991710333e+02 -1.4292028045209116e+02
4 -7.8374742335759366e+00 2.1276610876297597e+00 -5.5845047399918775e+00
5 -2.5014507165598512e+00 -4.0250273077928105e+00 1.2103486006755219e+01
6 -8.0709614974024726e+02 9.2196952917801661e+02 1.0273844835710092e+03
7 6.2368964790102126e+01 -3.1505972760991460e+02 -1.5609074758304780e+03
8 1.2853739032019485e+02 -9.7465044500250556e+01 3.7497119240743029e+02
9 7.6715909814250395e+01 8.2459997325499288e+01 3.3929722449258207e+02
10 5.2123917690492942e+02 -5.9914969452129674e+02 -1.8122078898785443e+02
11 -2.3573941156945706e+00 -5.8616368783617920e+00 -9.6049336125719105e+00
12 1.7502383808896312e+01 1.0630235744520755e+01 -8.0588289450962680e+00
13 8.0529802801748964e+00 -3.1754616291151323e+00 -1.4606677296755816e-01
14 -3.3416363973176253e+00 6.6497430894639287e-01 -8.6345016037082427e+00
15 -2.2253805990966902e-01 8.5025662406844038e+00 3.0369660480415672e+00
16 4.3476506269170443e+02 -3.1171159958023998e+02 -1.1135242200065077e+03
17 -4.2495337371832613e+02 2.9654505216420324e+02 1.1298239214745126e+03
18 -1.2304275579819248e-02 -2.5351950229154721e-02 2.2962838569349546e-02
19 2.9523284665120854e-04 -2.5507040924857842e-04 1.7263527188201720e-03
20 -9.6972071754998339e-04 -9.9365617456234753e-04 3.5770286471788313e-04
21 -5.7779283683910396e+00 -6.6373783567402054e+00 1.8717023177597437e+01
22 -9.0188479017520962e+00 -2.2015411814231656e+00 -1.4100630927846634e+01
23 1.4794749299535622e+01 8.8415202426425061e+00 -4.6144921197234865e+00
24 3.4171983592341331e+00 -1.7549081284618467e+01 9.5729670271818517e+00
25 -1.2674530181010821e+01 2.0106979870159911e+00 -1.0661184439552951e+01
26 9.2499114441813344e+00 1.5533293107821931e+01 1.0752648395769842e+00
27 3.9098603108147572e+00 -1.8759688298395208e+01 7.2506773670471274e+00
28 -1.4631015477945336e+01 6.2801033491768763e+00 -9.8799560206646078e+00
29 1.0722675266961424e+01 1.2481598596015642e+01 2.6278846486097209e+00
...

99
unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: hybrid lj/cut 8.0 lj/cut 8.0
pair_coeff: ! |
1 1 lj/cut 1 0.02 2.5 8
1 2 lj/cut 1 0.01 1.75 8
1 3 lj/cut 1 0.02 2.85 8
1 4 lj/cut 1 0.0173205 2.8 8
1 5 lj/cut 1 0.0173205 2.8 8
2 2 lj/cut 1 0.005 1 8
2 3 none
2 4 lj/cut 2 0.005 0.5 8
2 5 lj/cut 2 0.00866025 2.05 8
3 3 lj/cut 2 0.02 3.2 8
3 4 lj/cut 2 0.0173205 3.15 8
3 5 lj/cut 2 0.0173205 3.15 8
4 4 none
4 5 lj/cut 2 0.015 3.1 8
5 5 lj/cut 2 0.015 3.1 8
extract: ! ""
natoms: 29
init_vdwl: 695.3923515458562
init_coul: 0
init_stress: ! |2-
2.0701694962880379e+03 2.1161697936676396e+03 4.2064778387649758e+03 -8.5392301766114281e+02 5.8381311611070338e+01 6.7526909503583579e+02
init_forces: ! |2
1 1.3470193899351008e+02 3.9971667505559770e+02 1.4653534158640173e+02
2 -2.5920146506056333e-04 -3.7955921659898438e-03 1.6073626919112927e-04
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
4 -7.8050743980642938e+00 2.1869547823331810e+00 -5.5398195700937443e+00
5 -2.3463115265684147e+00 -3.6110080311379984e+00 1.1991043207479338e+01
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
7 5.8196056725569250e+01 -3.3609532232737348e+02 -1.7179637678770343e+03
8 2.2371752997318714e+02 -2.4044581303870338e+01 7.5018536133648945e+02
9 -1.9409760262620549e-03 7.2485476558358224e-03 5.8859368216628563e-03
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
11 -2.3694888595131456e+00 -5.8683646131501845e+00 -9.6273569602169200e+00
12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00
13 8.1017386753150031e+00 -3.2103099553624541e+00 -1.4999876338278073e-01
14 -3.3827233651141047e+00 6.8626763970182614e-01 -8.7541119515926020e+00
15 -2.2835033173800551e-01 8.4695347876005833e+00 3.0205948609978988e+00
16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03
17 -4.5334049545249684e+02 3.1553975228548006e+02 1.2058468481979494e+03
18 -1.4044201506550015e-02 -2.4978926457057571e-02 2.7899849198216014e-02
19 5.7908066872909211e-04 2.3580122518177659e-05 9.4432839946607169e-04
20 -7.9929144000317922e-04 -8.5923998915859100e-04 9.3688470857894682e-05
21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02
22 -1.0808832728447032e+02 -2.6193822094038484e+01 -1.6957908491609356e+02
23 1.7964458878508086e+02 1.0782095393625858e+02 -5.6305810335528790e+01
24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02
25 -1.4851247198601720e+02 2.3908563011127814e+01 -1.2485206982576771e+02
26 1.1191155617819715e+02 1.8789792679177191e+02 1.2650470167620387e+01
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
28 -1.8041314710135907e+02 7.7533961534478649e+01 -1.2206952271304674e+02
29 1.2861042716162333e+02 1.4952690328401346e+02 3.1216205256769118e+01
run_vdwl: 666.4782147617275
run_coul: 0
run_stress: ! |2-
2.0230459789503245e+03 2.0702509496053467e+03 3.9518738620330496e+03 -8.2693736200387241e+02 7.2394119974104541e+01 6.3708810010786885e+02
run_forces: ! |2
1 1.3222884765649096e+02 3.9147464530754542e+02 1.4358022294156322e+02
2 -3.0864727869908275e-04 -3.8828117503160744e-03 1.7172318042670622e-04
3 -1.3332620470087795e+02 -3.7836092101534376e+02 -1.4242041283928734e+02
4 -7.7728646036501301e+00 2.1785693730418103e+00 -5.5299592481691731e+00
5 -2.3308414297947593e+00 -3.5861079994724223e+00 1.1943272718268586e+01
6 -8.0362787449170855e+02 9.1873908852320062e+02 1.0286784127827473e+03
7 5.5811219820327509e+01 -3.1120381969697877e+02 -1.5746114945931058e+03
8 2.0944769168608951e+02 -1.6467844308363212e+01 7.2633940157846291e+02
9 -1.8576332682468917e-03 7.0788521064532543e-03 5.6952330037911550e-03
10 5.1993646731938259e+02 -5.9797705136296099e+02 -1.8137145374090557e+02
11 -2.3735947029864999e+00 -5.8227345663909000e+00 -9.5735721932593005e+00
12 1.7496750082385656e+01 1.0626428651973894e+01 -8.0588816332352362e+00
13 8.0561193459222018e+00 -3.1761461937053199e+00 -1.4721657561379659e-01
14 -3.3390327331317540e+00 6.6483212295920502e-01 -8.6379436016166640e+00
15 -2.4691219203353357e-01 8.4871512091352503e+00 3.0445957174405320e+00
16 4.3476322109548175e+02 -3.1171106479661643e+02 -1.1135217352066604e+03
17 -4.2469483753690730e+02 2.9614920041309318e+02 1.1302640053436066e+03
18 -1.4041685725000265e-02 -2.4956350669900162e-02 2.7904010910612693e-02
19 5.7049372682756931e-04 1.6554736417528457e-05 9.4341990684141492e-04
20 -7.8849148841722897e-04 -8.4994368910122327e-04 9.4566031895818034e-05
21 -7.0490744649332854e+01 -7.9749153638697052e+01 2.2171003329264727e+02
22 -1.0638714881331208e+02 -2.5949537046722948e+01 -1.6645593048575904e+02
23 1.7686801069212282e+02 1.0571016567965997e+02 -5.5243360803916154e+01
24 3.8206094080913594e+01 -2.1022820935692107e+02 1.1260716750436217e+02
25 -1.4918646093941553e+02 2.3763610305920544e+01 -1.2548765023777884e+02
26 1.1097085296101896e+02 1.8645520999549970e+02 1.2861892631557549e+01
27 5.0800842221321886e+01 -2.2296588391583720e+02 8.8607366497542188e+01
28 -1.7694198089845398e+02 7.6029863930484495e+01 -1.1950513646089449e+02
29 1.2614880669418112e+02 1.4694230208476219e+02 3.0893567658970003e+01
...

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
View File

@ -2,7 +2,6 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
epsilon: 7e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/charmm/coul/charmm

12
unittest/force-styles/tests/mol-pair-python_hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:56 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 5e-14
prerequisites: ! |
atom full
@ -15,8 +15,8 @@ pair_coeff: ! |
* * python py_pot.LJCutFourMol 1 2 3 4 5
extract: ! ""
natoms: 29
init_vdwl: 769.435514792906
init_coul: -127.494586297384
init_vdwl: 769.4355147929056
init_coul: -127.49458629738443
init_stress: ! |2-
2.2678521911648518e+03 2.2247029630324569e+03 4.6668446509523028e+03 -7.1863043563709800e+02 6.6980305204573611e+01 6.6425623166019000e+02
init_forces: ! |2
@ -49,8 +49,8 @@ init_forces: ! |2
27 5.8858131514524516e+01 -2.5934658519982310e+02 1.0378659589349859e+02
28 -2.1004851662389484e+02 8.7061736878465183e+01 -1.4131944246679177e+02
29 1.5193395589309270e+02 1.7194075642255194e+02 3.8106025733269696e+01
run_vdwl: 738.975921529802
run_coul: -127.388878149465
run_vdwl: 738.9759215298017
run_coul: -127.38887814946516
run_stress: ! |2-
2.2173727908784563e+03 2.1780484935540412e+03 4.3978310588967724e+03 -6.9936430337437957e+02 8.2321786589523725e+01 6.2596079360064653e+02
run_forces: ! |2