From fdb726629fcb650b0effd7f08417b7c2104c155f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Aug 2020 17:14:05 -0400 Subject: [PATCH] revert "fix" for pair style beck/gpu and correct beck and beck/omp instead we should consistently apply factor_lj for both, force and energy, or not --- lib/gpu/lal_beck.cu | 4 ++-- src/USER-OMP/pair_beck_omp.cpp | 1 + src/pair_beck.cpp | 1 + unittest/force-styles/tests/mol-pair-beck.yaml | 6 +++--- 4 files changed, 7 insertions(+), 5 deletions(-) diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu index b2b588a238..f24132b9a2 100644 --- a/lib/gpu/lal_beck.cu +++ b/lib/gpu/lal_beck.cu @@ -103,7 +103,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_, numtyp term1inv = ucl_recip(term1); 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); - energy+=e; //factor_lj*e; + energy+=factor_lj*e; } if (vflag>0) { 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 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); - energy+=e; //factor_lj*e; + energy+=factor_lj*e; } if (vflag>0) { virial[0] += delx*delx*force; diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index 48e6f9b0fe..bb41334153 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -153,6 +153,7 @@ void PairBeckOMP::eval(int iifrom, int iito, ThrData * const thr) term1inv = 1.0/term1; evdwl = AA[itype][jtype]*exp(-1.0*r*term4); 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, diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index 31dd2ef62f..6085398d4c 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -132,6 +132,7 @@ void PairBeck::compute(int eflag, int vflag) term1inv = 1.0/term1; evdwl = AA[itype][jtype]*exp(-1.0*r*term4); 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, diff --git a/unittest/force-styles/tests/mol-pair-beck.yaml b/unittest/force-styles/tests/mol-pair-beck.yaml index 08f3d0eb13..0a9004289a 100644 --- a/unittest/force-styles/tests/mol-pair-beck.yaml +++ b/unittest/force-styles/tests/mol-pair-beck.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 21 Jul 2020 -date_generated: Sat Aug 1 06:07:46 202 +lammps_version: 24 Aug 2020 +date_generated: Thu Aug 27 17:07:12 202 epsilon: 5e-14 prerequisites: ! | atom full @@ -28,7 +28,7 @@ pair_coeff: ! | 5 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08 extract: ! "" natoms: 29 -init_vdwl: 1878.87161628876 +init_vdwl: 190.036082315631 init_coul: 0 init_stress: ! |2- 3.9653395125210380e+02 4.0062392946132519e+02 6.5568989225726875e+02 -8.0274562500806340e+01 3.9101921977574932e+01 7.1424156350717041e+01