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revert "fix" for pair style beck/gpu and correct beck and beck/omp instead

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we should consistently apply factor_lj for both, force and energy, or not
This commit is contained in:
Axel Kohlmeyer
2020-08-27 17:14:05 -04:00
parent a4f1be8fe3
commit fdb726629f
4 changed files with 7 additions and 5 deletions
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4
lib/gpu/lal_beck.cu
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@ -103,7 +103,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
numtyp term1inv = ucl_recip(term1); numtyp term1inv = ucl_recip(term1);
numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4); numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv); e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
energy+=e; //factor_lj*e; energy+=factor_lj*e;
} }
if (vflag>0) { if (vflag>0) {
virial[0] += delx*delx*force; virial[0] += delx*delx*force;
@ -205,7 +205,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
numtyp term1inv = ucl_recip(term1); numtyp term1inv = ucl_recip(term1);
numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4); numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv); e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
energy+=e; //factor_lj*e; energy+=factor_lj*e;
} }
if (vflag>0) { if (vflag>0) {
virial[0] += delx*delx*force; virial[0] += delx*delx*force;

1
src/USER-OMP/pair_beck_omp.cpp
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@ -153,6 +153,7 @@ void PairBeckOMP::eval(int iifrom, int iito, ThrData * const thr)
term1inv = 1.0/term1; term1inv = 1.0/term1;
evdwl = AA[itype][jtype]*exp(-1.0*r*term4); evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv); evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
evdwl *= factor_lj;
} }
if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,

1
src/pair_beck.cpp
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@ -132,6 +132,7 @@ void PairBeck::compute(int eflag, int vflag)
term1inv = 1.0/term1; term1inv = 1.0/term1;
evdwl = AA[itype][jtype]*exp(-1.0*r*term4); evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv); evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
evdwl *= factor_lj;
} }
if (evflag) ev_tally(i,j,nlocal,newton_pair, if (evflag) ev_tally(i,j,nlocal,newton_pair,

6
unittest/force-styles/tests/mol-pair-beck.yaml
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@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 24 Aug 2020
date_generated: Sat Aug 1 06:07:46 202 date_generated: Thu Aug 27 17:07:12 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -28,7 +28,7 @@ pair_coeff: ! |
5 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: ! "" extract: ! ""
natoms: 29 natoms: 29
init_vdwl: 1878.87161628876 init_vdwl: 190.036082315631
init_coul: 0 init_coul: 0
init_stress: ! |2- init_stress: ! |2-
3.9653395125210380e+02 4.0062392946132519e+02 6.5568989225726875e+02 -8.0274562500806340e+01 3.9101921977574932e+01 7.1424156350717041e+01 3.9653395125210380e+02 4.0062392946132519e+02 6.5568989225726875e+02 -8.0274562500806340e+01 3.9101921977574932e+01 7.1424156350717041e+01