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update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force

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This commit is contained in:
Axel Kohlmeyer
2022-12-25 19:23:22 -05:00
parent f79d49ae64
commit 9355b79b47
7 changed files with 170 additions and 183 deletions
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6
src/DPD-BASIC/pair_dpd.cpp
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@ -266,8 +266,10 @@ void PairDPD::init_style()
error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
neighbor->add_request(this);
for (int i = 0; i < 4; ++i)
special_sqrt[i] = sqrt(force->special_lj[i]);
// precompute random force scaling factors
for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
}
/* ----------------------------------------------------------------------

4
src/DPD-BASIC/pair_dpd_ext.cpp
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@ -325,6 +325,10 @@ void PairDPDExt::init_style()
error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
neighbor->add_request(this);
// precompute random force scaling factors
for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
}
/* ----------------------------------------------------------------------

32
src/DPD-BASIC/pair_dpd_ext_tstat.cpp
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@ -47,7 +47,8 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
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];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -99,6 +100,7 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -138,34 +140,26 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
randnumz = random->gaussian();
// drag force - parallel
fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair = -factor_dpd * gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (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);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
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;
prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
f[i][0] += fpairx;
f[i][1] += fpairy;

30
src/OPENMP/pair_dpd_ext_omp.cpp
View File

@ -123,7 +123,7 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
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,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -162,6 +162,7 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -205,33 +206,26 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
// drag force - parallel
fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (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);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
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;
const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
fxtmp += fpairx;
fytmp += fpairy;

31
src/OPENMP/pair_dpd_ext_tstat_omp.cpp
View File

@ -138,7 +138,7 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
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,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -175,6 +175,7 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -214,34 +215,26 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
randnumz = rng.gaussian();
// drag force - parallel
fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair = -factor_dpd*gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (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);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
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;
const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
fxtmp += fpairx;
fytmp += fpairy;

126
unittest/force-styles/tests/mol-pair-dpd_ext.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:41:37 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 33.88964374360757
init_coul: 0
init_stress: ! |2-
3.8251398030273030e+01 1.0255447218676466e+02 9.1141445555187879e+00 -1.0350255887988475e+02 -7.0174884275309623e+01 4.5716673898956422e+01
3.8721701761607356e+01 1.1696478108764401e+02 9.7715466491689718e+00 -1.2233031132550896e+02 -5.3333616040751664e+01 2.4250043733214998e+01
init_forces: ! |2
1 5.1498572672938039e+00 2.5703472206602790e+01 1.7551260448073723e+01
2 7.3736403442948868e+00 3.7099949433111239e+00 -3.3844562611278484e-01
3 -1.0939704157336930e+01 -3.6274831005384645e-02 -8.1581799650508113e+00
4 1.0546798203927455e+01 1.7539003794751913e+01 2.9994492538169113e+00
5 -1.0410959684004842e+01 -8.1769741369940423e+00 -5.2428230419297304e+00
6 9.9608775044461293e+00 -4.9278512001913999e+00 1.3146883289483814e+01
7 -6.4030495171728710e+00 -2.5387964373797569e+00 2.0140429133325867e+01
8 -4.5778825942774084e+00 -1.5770987190728489e+01 3.5045923269715251e+00
9 5.9908999094768181e+00 9.7332307249612149e-01 1.0060357557727691e+01
10 2.7253377841634489e+01 6.4127767911930995e+00 -1.0469797066097630e+01
11 1.3749322228418571e+01 1.5400413006506499e+01 7.1607935798767386e+00
12 -6.3010751860576750e+00 -3.4431826732902140e+00 -3.0942782086470420e+00
13 1.2526043516169834e+00 -9.6413955527851645e+00 1.5016970884444614e+01
14 1.1042419213961729e+01 -5.8227276839142634e+00 6.4364981814483899e+00
15 -2.3331556176574647e+01 3.5884413683136658e+00 -2.2544724990921903e+01
16 3.9618823632071987e+00 -3.2474498067579329e+00 -4.3843237827057759e+00
17 -3.0200667842357154e-01 -6.3764313595509456e+00 -7.0583460110929517e+00
18 1.1841351438192627e-01 1.9750953739057945e+01 -6.3192848067375609e+00
19 -5.6904071384394239e+00 -6.2917569004872265e+00 -1.1963208647112367e+01
20 -1.3902583843563816e+01 3.7924595629285376e+00 -2.9993634867248482e+00
21 1.1848803003107719e+01 3.8650194494042944e+00 -2.3931072468635392e+01
22 -6.8146144816873973e+00 -1.3419042942351584e+01 1.2608309005638453e+01
23 -3.0518458239020978e+00 7.1721772279611506e-01 3.9148450134713979e+00
24 9.4548676747643761e+00 -1.3834207645939959e+01 8.9087479013148609e+00
25 -7.7451277963340663e+00 -4.1099570091167834e+00 -1.8454479707717809e+01
26 -3.4603945899098898e+00 6.5339997484084289e-01 5.3617857889691987e+00
27 -6.0343949080994636e-02 6.6937405037029514e+00 4.7039728955452000e+00
28 -1.0240459623627199e+01 -1.0977733595975294e+00 -5.2443794968109296e+00
29 -4.4717521801392479e+00 -1.0065407405815222e+01 -1.3121879538108483e+00
run_vdwl: 33.88366119853999
1 2.4930503590658422e+00 2.5896467541950948e+01 1.7066719639810280e+01
2 7.2218184875605154e+00 4.0118474768900940e+00 3.9148752387098462e-01
3 -1.3718937971166866e+01 3.3663692712079825e+00 -1.0002397393817580e+01
4 1.4129900517191322e+01 2.0841809718643809e+01 2.1496952682542894e+00
5 -9.1592517923752084e+00 -8.7069983022617787e+00 -6.4770992312005378e+00
6 1.1487008871157888e+01 -5.4527764487267900e+00 1.0366004661799398e+01
7 -6.9164125212993373e+00 -4.3457009981018500e+00 2.3866493326606818e+01
8 -9.2588973433326593e+00 -2.0177635469398975e+01 -1.5459187941167674e-01
9 5.1981959232620465e+00 1.9181071109834809e+00 9.4218879563250155e+00
10 3.0963985883350077e+01 6.1733422189068090e+00 -1.1651277139840694e+01
11 1.1064837240050146e+01 1.2512308799243666e+01 9.2766682780203453e+00
12 -4.1933575316438532e+00 -5.4041519538103513e+00 -2.9651635586686478e+00
13 1.4448423926315290e+00 -1.1598828585554811e+01 1.7872110510392563e+01
14 1.4041395848949428e+01 -1.9144098150621751e+00 3.8834189923714968e+00
15 -2.5418121937070769e+01 4.5950625488041901e+00 -2.3022770656806731e+01
16 3.1067204202140193e+00 -2.5129628946108156e+00 -1.5685706186906980e+00
17 1.5286683878859970e+00 -5.8564959085258241e+00 -3.7262997164039899e+00
18 6.6573224685000665e-01 1.7992555059946493e+01 -4.4953901874227862e+00
19 -6.0567006406601447e+00 -5.7678443905134351e+00 -1.3564439652712728e+01
20 -1.4083609073811175e+01 5.0269457320661983e+00 -3.2220271004392624e+00
21 1.1493857891260330e+01 5.1838819835693544e+00 -2.4761465713300559e+01
22 -5.4996365784593300e+00 -1.3035244495988657e+01 1.4248427810986449e+01
23 -4.0118786152827752e+00 -9.8544325773187125e-01 3.1051194527885806e+00
24 1.1421813288254940e+01 -1.4516553892048988e+01 1.0751816010329824e+01
25 -8.2673026983370388e+00 -2.5413619339944948e+00 -1.8840667646664016e+01
26 -4.9051653013974841e+00 -2.3284885417241663e-01 3.9049056189004441e+00
27 -8.9967933776645825e-01 8.7247259833416848e+00 2.8183470672422848e+00
28 -9.4518096089847532e+00 -1.2138644372841427e+00 -3.3026733872164056e+00
29 -4.4210668060962348e+00 -1.1980301807767344e+01 -1.3682682351024567e+00
run_vdwl: 33.88359640474668
run_coul: 0
run_stress: ! |2-
7.2919626053823890e+01 -2.7828917811551634e+01 1.7105017219881199e+02 3.0943069573372640e+01 -7.1432642261763988e+01 -1.2423392355535769e+02
7.7502974767926531e+01 -3.6134254026370506e+01 1.7185635411587106e+02 3.9508519853807577e+01 -8.7615365372620147e+01 -1.1977887281620620e+02
run_forces: ! |2
1 -1.4131674111536896e+01 -4.5307079930500205e+00 8.8553170111222954e+00
2 9.7772519012144627e+00 -7.6753209435892327e+00 2.2165445353219000e+00
3 3.7354251012742399e+00 4.0730926756541947e+00 -3.4731926524620276e+00
4 7.2336492368034024e+00 -1.6827826351167969e+00 2.4945502098538519e-01
5 -4.3208562921092657e+00 -5.5451228090627991e-01 1.7538935171390541e+01
6 -8.3623630071114459e+00 1.7132133728504200e+00 -1.4483310247648838e+01
7 1.3918955131102539e+01 2.0323073565411327e+01 -4.6282942080091303e+00
8 -1.0941054848703045e+01 1.2916076627428636e+01 2.5488491345468905e+01
9 1.0995769286479902e+01 -2.4561111179657743e+01 -3.6357241561659825e+00
10 6.5122254777210760e+00 -1.2205976065057740e+01 1.1048755663112694e+01
11 -9.6577339174027999e-01 -9.4121594793376318e+00 1.6872461982647906e+00
12 -1.2853351435795478e+01 -1.1661998374857859e+01 -9.6884410568153889e+00
13 -5.2341025813260380e+00 1.1186034190928794e+01 -7.3388432189309469e+00
14 1.8453686911180207e+00 3.6876241694906810e+01 -2.8491295602169469e+01
15 -5.9000405433533087e+00 1.8431521708956367e+01 -5.0964756582037101e+00
16 -1.9197033780653729e+01 2.0406043852115205e+00 2.7992914925840413e+00
17 -1.5914439243318078e+01 -1.2435145215277640e+01 2.0341321938884189e+01
18 1.4803582904257356e+01 -2.9511497655979561e+01 1.0215040560028893e+01
19 -1.0050999695673788e+01 6.1119983636964630e+00 -1.8429833349500644e+01
20 1.6443044975845829e+01 5.6146973572456416e+00 -9.2115937932282925e+00
21 1.2855031803629835e+01 -9.7066942571904633e+00 -3.9784057469393721e+00
22 5.5797621796998231e-01 1.4133831403887775e+01 5.3841248185420332e+00
23 1.3941797775857969e+01 -2.3195798716544669e+00 6.5317589855023881e+00
24 1.5442539735846905e-01 -1.4026916313486044e+01 6.4523748450131935e+00
25 1.5139211468268925e+00 8.9557892936032921e+00 -4.5731126870932428e+00
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...

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

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:38:51 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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...