Unverified Commit fdb72662 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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
parent a4f1be8f

lib/gpu/lal_beck.cu

+2 −2
Original line number Diff line number Diff line
@@ -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;

src/USER-OMP/pair_beck_omp.cpp

+1 −0
Original line number Diff line number Diff line
@@ -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,

src/pair_beck.cpp

+1 −0
Original line number Diff line number Diff line
@@ -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,

unittest/force-styles/tests/mol-pair-beck.yaml

+3 −3
Original line number Diff line number Diff line 
---

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

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