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partial implementation for a fix to correctly apply exclusions with dpd pair styles

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This commit is contained in:
Axel Kohlmeyer
2022-12-18 11:38:07 -05:00
parent db3ccf93c6
commit aa31f85535
10 changed files with 170 additions and 164 deletions
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11
src/DPD-BASIC/pair_dpd.cpp
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@ -68,7 +68,7 @@ void PairDPD::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
@ -105,6 +105,7 @@ void PairDPD::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j][0]; delx = xtmp - x[j][0];
@ -127,11 +128,13 @@ void PairDPD::compute(int eflag, int vflag)
// conservative force = a0 * wd // conservative force = a0 * wd
// drag force = -gamma * wd^2 * (delx dot delv) / r // drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt; // random force = sigma * wd * rnd * dtinvsqrt;
// random force must be scaled by sqrt(factor_dpd)
fpair = a0[itype][jtype]*wd; fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv; fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt; fpair *= factor_dpd;
fpair *= factor_dpd*rinv; fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
f[i][0] += delx*fpair; f[i][0] += delx*fpair;
f[i][1] += dely*fpair; f[i][1] += dely*fpair;
@ -263,6 +266,8 @@ void PairDPD::init_style()
error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
neighbor->add_request(this); neighbor->add_request(this);
for (int i = 0; i < 4; ++i)
special_sqrt[i] = sqrt(force->special_lj[i]);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

1
src/DPD-BASIC/pair_dpd.h
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@ -43,6 +43,7 @@ class PairDPD : public Pair {
protected: protected:
double cut_global, temperature; double cut_global, temperature;
double special_sqrt[4];
int seed; int seed;
double **cut; double **cut;
double **a0, **gamma; double **a0, **gamma;

37
src/DPD-BASIC/pair_dpd_ext.cpp
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@ -73,7 +73,8 @@ void PairDPDExt::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd; double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
double P[3][3]; double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
@ -111,6 +112,7 @@ void PairDPDExt::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j][0]; delx = xtmp - x[j][0];
@ -154,33 +156,26 @@ void PairDPDExt::compute(int eflag, int vflag)
// drag force - parallel // drag force - parallel
fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv; fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel // random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx; fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely; fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz; fpairz = fpair*rinv*delz;
// drag force - perpendicular // drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp* prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz); fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp* fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz); fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular // random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp* prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt; fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += sigmaT[itype][jtype]*wdPerp* fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
f[i][0] += fpairx; f[i][0] += fpairx;
f[i][1] += fpairy; f[i][1] += fpairy;
@ -198,10 +193,8 @@ void PairDPDExt::compute(int eflag, int vflag)
evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd; evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd;
evdwl *= factor_dpd; evdwl *= factor_dpd;
} }
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fpairx,fpairy,fpairz,
evdwl,0.0, delx,dely,delz);
fpairx, fpairy, fpairz,
delx,dely,delz);
} }
} }
} }

1
src/DPD-BASIC/pair_dpd_ext.h
View File

@ -43,6 +43,7 @@ class PairDPDExt : public Pair {
protected: protected:
double cut_global, temperature; double cut_global, temperature;
double special_sqrt[4];
int seed; int seed;
double **cut; double **cut;
double **a0, **gamma, **gammaT; double **a0, **gamma, **gammaT;

9
src/DPD-BASIC/pair_dpd_tstat.cpp
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@ -43,7 +43,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
ev_init(eflag,vflag); ev_init(eflag,vflag);
@ -91,6 +91,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j][0]; delx = xtmp - x[j][0];
@ -113,9 +114,9 @@ void PairDPDTstat::compute(int eflag, int vflag)
// drag force = -gamma * wd^2 * (delx dot delv) / r // drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt; // random force = sigma * wd * rnd * dtinvsqrt;
fpair = -gamma[itype][jtype]*wd*wd*dot*rinv; fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt; fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv; fpair *= rinv;
f[i][0] += delx*fpair; f[i][0] += delx*fpair;
f[i][1] += dely*fpair; f[i][1] += dely*fpair;

8
src/KOKKOS/pair_dpd_kokkos.cpp
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@ -232,7 +232,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
int i,j,jj,jnum,itype,jtype; int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
double fx = 0,fy = 0,fz = 0; double fx = 0,fy = 0,fz = 0;
double evdwl = 0; double evdwl = 0;
i = d_ilist[ii]; i = d_ilist[ii];
@ -248,6 +248,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = d_neighbors(i,jj); j = d_neighbors(i,jj);
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(i)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x(j,0); delx = xtmp - x(j,0);
@ -273,10 +274,11 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
// drag force - parallel // drag force - parallel
fpair -= params(itype,jtype).gamma*wd*wd*dot*rinv; fpair -= params(itype,jtype).gamma*wd*wd*dot*rinv;
fpair *= factor_dpd;
// random force - parallel // random force - parallel
fpair += params(itype,jtype).sigma*wd*randnum*dtinvsqrt; fpair += factor_sqrt*params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv; fpair *= rinv;
fx += fpair*delx; fx += fpair*delx;
fy += fpair*dely; fy += fpair*dely;

8
src/OPENMP/pair_dpd_omp.cpp
View File

@ -122,7 +122,7 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype; int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0; evdwl = 0.0;
@ -160,6 +160,7 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j].x; delx = xtmp - x[j].x;
@ -185,8 +186,9 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
fpair = a0[itype][jtype]*wd; fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv; fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt; fpair *= factor_dpd;
fpair *= factor_dpd*rinv; fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
fxtmp += delx*fpair; fxtmp += delx*fpair;
fytmp += dely*fpair; fytmp += dely*fpair;

9
src/OPENMP/pair_dpd_tstat_omp.cpp
View File

@ -122,7 +122,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype; int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair; double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
const auto * _noalias const x = (dbl3_t *) atom->x[0]; const auto * _noalias const x = (dbl3_t *) atom->x[0];
@ -170,6 +170,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) { for (jj = 0; jj < jnum; jj++) {
j = jlist[jj]; j = jlist[jj];
factor_dpd = special_lj[sbmask(j)]; factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
delx = xtmp - x[j].x; delx = xtmp - x[j].x;
@ -192,9 +193,9 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
// drag force = -gamma * wd^2 * (delx dot delv) / r // drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt; // random force = sigma * wd * rnd * dtinvsqrt;
fpair = -gamma[itype][jtype]*wd*wd*dot*rinv; fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt; fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv; fpair *= rinv;
fxtmp += delx*fpair; fxtmp += delx*fpair;
fytmp += dely*fpair; fytmp += dely*fpair;

126
unittest/force-styles/tests/mol-pair-dpd.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 17 Feb 2022 lammps_version: 3 Nov 2022
date_generated: Fri Mar 18 22:17:29 2022 date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single skip_tests: gpu intel kokkos_omp single
prerequisites: ! | prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 50.81607024833933 init_vdwl: 50.81607024833933
init_coul: 0 init_coul: 0
init_stress: ! |2- init_stress: ! |2-
3.6892707387868946e+01 6.7100128759684480e+01 2.4650529885588522e+01 -1.5957061281779284e+01 -1.8149194861854802e+01 -5.8188961718178627e+00 3.0629831000023774e+01 6.1744463539522620e+01 2.0491764061347197e+01 -9.3827731001361023e+00 -1.8557186892224781e+01 -5.5009195596421465e+00
init_forces: ! |2 init_forces: ! |2
1 -6.1811945724710027e-01 2.3173883571664340e+00 -5.7927743070743345e+00 1 7.3075805028228613e-01 9.1584410186753085e-01 -4.6722447602257153e+00
2 2.8929655050793355e+00 -4.2032369049876186e+00 -4.5732102302996736e-01 2 3.4766993686779535e+00 -3.6763199736661596e+00 -1.0186610739730952e+00
3 1.2111415459590413e+00 1.6558234808322891e+00 -2.2961228671122371e+00 3 -3.2572874653578954e-01 1.5030077810939442e+00 -2.9729162119457597e+00
4 3.5394004143194646e+00 -2.3035015829595218e+00 -1.3641987601371781e+00 4 5.0956169609964235e+00 -4.8680700203505713e+00 -1.6091423970149989e+00
5 -1.8832502792421750e+00 5.0906425469293781e+00 -2.2057512109247330e+00 5 -1.1242239401144138e+00 5.3907964015731418e+00 -3.5253538782416860e+00
6 -2.2333912801170257e+00 2.2657582324664594e+00 -3.0734510518473508e+00 6 -4.0287938165776156e+00 4.7603958917839817e+00 -2.8272438707435037e+00
7 2.2298272918462989e+00 3.7138822465230423e+00 2.5183334318922919e+00 7 2.2588628316388468e+00 4.0007843686962872e+00 4.0903524510442200e+00
8 -6.3492168885446878e+00 -1.8828521215298335e+00 5.2030707083876209e+00 8 -6.6975614224003834e+00 -1.9422948681467465e+00 4.9744619897691642e+00
9 4.0929931591392581e+00 -7.4054775241769404e+00 7.4915838856534567e+00 9 4.4351617140501789e+00 -7.9029160475741582e+00 8.3486545837005757e+00
10 -3.5586310254099738e+00 5.3603421342951407e-01 3.7197577264422352e+00 10 -4.0807684122254546e+00 2.3201550318334729e-01 3.6555211305169730e+00
11 1.0545983888793937e+00 2.2487334905601659e+00 -3.8191671705714930e-01 11 1.3481823088592249e+00 2.4930034027260817e+00 4.5092355891051733e-01
12 -1.5652344136101608e+00 2.2541934214449273e+00 -4.5220008905007409e+00 12 -2.6974959720471823e+00 1.4112711269282290e+00 -4.3450080370396371e+00
13 2.9243943649558548e+00 -4.9866441037279090e+00 -1.8565392165406420e+00 13 3.2101040750219512e+00 -5.6398471877950103e+00 -2.6423924475815297e+00
14 -2.8069161382250161e+00 3.7027724692593043e+00 -4.2624825734854405e-01 14 -1.5975565953368469e+00 2.9342810925550209e+00 -1.2140275865298065e+00
15 7.7052459866296241e-01 5.3708815883671424e-01 2.9059187282982779e+00 15 2.4935036970858537e-01 2.6277960221730532e+00 3.8350672296198041e+00
16 3.0575856982307155e+00 4.9924530450306781e-01 -2.6653711669894414e-01 16 2.2983881227012040e+00 1.9756217936415919e+00 -2.9858853762440069e-01
17 2.6495080101004591e+00 1.2978224993899932e+00 -2.5632209407738165e+00 17 2.8571845980776760e+00 1.1223027952699007e+00 -3.5968200210128787e+00
18 -2.1683893991964789e+00 3.7691362947665716e+00 -1.1918735044626905e+00 18 -2.5588071203219336e+00 3.5108104465300860e+00 -1.6268013233322405e+00
19 -5.8713827717704992e-01 1.7228164810783004e+00 4.4129286219489205e-01 19 3.3520450825724146e-01 2.4320717032393699e+00 1.0287083364839147e+00
20 -2.4088777177527940e+00 -3.5847907968828845e+00 3.4285635166590178e+00 20 -2.9408027820616316e+00 -4.0357201708074690e+00 3.2760758612395446e+00
21 4.0089795873488763e+00 -4.1418472837398728e+00 -3.4518728418911024e+00 21 3.8981096722540656e+00 -4.2828276034738719e+00 -3.0255747104582387e+00
22 3.0846056053219562e-01 4.3785944212578609e-01 -9.9181014238192505e-02 22 -5.2449803092896624e-02 3.1717644449437532e-01 -4.9066978279440920e-01
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run_vdwl: 50.80967410228065 run_vdwl: 50.80967653574212
run_coul: 0 run_coul: 0
run_stress: ! |2- run_stress: ! |2-
2.2678525097938930e+01 1.2784099465722879e+02 8.7854358412948542e+01 -1.0634323344871795e+01 1.4108052497366335e+01 8.9515364908436243e+00 1.6964019257997620e+01 1.3374610459106987e+02 8.5631071281489810e+01 -7.7012382600952538e+00 1.3050799639540994e+01 9.4359891162867768e+00
run_forces: ! |2 run_forces: ! |2
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20 1.0928003864053180e+00 1.7480100531348799e+00 -7.2333813053057794e-01 20 1.3100540136254757e+00 1.9788456259986347e+00 -8.6748402949167835e-01
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... ...

124
unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 10 Feb 2021 lammps_version: 3 Nov 2022
date_generated: Fri Feb 26 23:08:44 2021 date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14 epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single skip_tests: gpu intel kokkos_omp single
prerequisites: ! | prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0 init_vdwl: 0
init_coul: 0 init_coul: 0
init_stress: ! |- init_stress: ! |-
-4.6687539855295086e+01 4.9351871918169586e+01 1.9462073390484221e+01 1.1522898817888347e+00 2.6715868685014787e+01 3.0212103324046076e+01 -5.4488141611208846e+01 5.0425007684368474e+01 1.9121784971844043e+01 -3.5879769699801449e+00 3.0108651077592590e+01 3.1601901966734758e+01
init_forces: ! |2 init_forces: ! |2
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run_vdwl: 0 run_vdwl: 0
run_coul: 0 run_coul: 0
run_stress: ! |2- run_stress: ! |2-
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run_forces: ! |2 run_forces: ! |2
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... ...