git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8814 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/Install.sh

@@ -127,10 +127,8 @@ include ..\/..\/lib\/gpu\/Makefile.lammps
   cp pair_lj96_cut_gpu.cpp ..
   cp pair_lj_expand_gpu.cpp ..
   cp pair_lj_cut_coul_cut_gpu.cpp ..
-#  cp pair_lj_cut_coul_dsf.cpp ..
+  cp pair_lj_cut_coul_dsf_gpu.cpp ..
-#  cp pair_lj_cut_coul_dsf_gpu.cpp ..
+  cp pair_coul_dsf_gpu.cpp ..
-#  cp pair_coul_dsf.cpp ..
-#  cp pair_coul_dsf_gpu.cpp ..
   cp pair_lj_cut_coul_debye_gpu.cpp ..
   cp pair_born_gpu.cpp ..
   cp pair_born_coul_wolf_gpu.cpp ..
@@ -144,10 +142,8 @@ include ..\/..\/lib\/gpu\/Makefile.lammps
   cp pair_lj96_cut_gpu.h ..
   cp pair_lj_expand_gpu.h ..
   cp pair_lj_cut_coul_cut_gpu.h ..
-#  cp pair_lj_cut_coul_dsf.h ..
+  cp pair_lj_cut_coul_dsf_gpu.h ..
-#  cp pair_lj_cut_coul_dsf_gpu.h ..
+  cp pair_coul_dsf_gpu.h ..
-#  cp pair_coul_dsf.h ..
-#  cp pair_coul_dsf_gpu.h ..
   cp pair_lj_cut_coul_debye_gpu.h ..
   cp pair_born_gpu.h ..
   cp pair_born_coul_wolf_gpu.h ..
@@ -197,9 +193,7 @@ elif (test $1 = 0) then
   rm -f ../pair_yukawa_colloid_gpu.cpp
   rm -f ../pair_dipole_cut_gpu.cpp
   rm -f ../pair_dipole_sf_gpu.cpp
-  rm -f ../pair_lj_cut_coul_dsf.cpp
   rm -f ../pair_lj_cut_coul_dsf_gpu.cpp
-  rm -f ../pair_coul_dsf.cpp
   rm -f ../pair_coul_dsf_gpu.cpp
   rm -f ../pair_lj_cut_coul_debye_gpu.cpp
   rm -f ../pppm_gpu.cpp
@@ -236,9 +230,7 @@ elif (test $1 = 0) then
   rm -f ../pair_yukawa_colloid_gpu.h
   rm -f ../pair_dipole_cut_gpu.h
   rm -f ../pair_dipole_sf_gpu.h
-  rm -f ../pair_lj_cut_coul_dsf.h
   rm -f ../pair_lj_cut_coul_dsf_gpu.h
-  rm -f ../pair_coul_dsf.h
   rm -f ../pair_coul_dsf_gpu.h
   rm -f ../pair_lj_cut_coul_debye_gpu.h
   rm -f ../pppm_gpu.h

src/GPU/Package.sh

@@ -108,12 +108,6 @@ for file in *.cpp *.h; do
   if (test $file = pair_lj_charmm_coul_long_gpu.h -a ! -e ../pair_lj_charmm_coul_long.cpp) then
     continue
   fi
-  if (test $file = pair_lj_cut_coul_dsf_gpu.cpp -a ! -e ../pair_lj_cut_coul_dsf.cpp) then
-    continue
-  fi
-  if (test $file = pair_lj_cut_coul_dsf_gpu.h -a ! -e ../pair_lj_cut_coul_dsf.cpp) then
-    continue
-  fi
   if (test $file = pppm_gpu.cpp -a ! -e ../pppm.cpp) then
     continue
   fi

src/GPU/pair_born_coul_wolf_gpu.cpp

@@ -197,10 +197,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
   int i,j,ii,jj,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair;
   double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj;
+  double erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
   double prefactor;
   double r,rexp;
   int *jlist;
-  double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
 
   evdwl = ecoul = 0.0;
   
@@ -213,9 +213,9 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
   double *special_lj = force->special_lj;
   double qqrd2e = force->qqrd2e;
   
-  qisq = qtmp*qtmp;
+  double e_shift = erfc(alf*cut_coul)/cut_coul;
-  e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+  double f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / 
-  if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+    cut_coul; 
 
   // loop over neighbors of my atoms
 
@@ -229,6 +229,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
+    qisq = qtmp*qtmp;
+    e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e;
+    if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0);
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
@@ -270,9 +274,10 @@ void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag,
         f[i][2] += delz*fpair;
 
         if (eflag) {
-          if (rsq < cut_coulsq)
+          if (rsq < cut_coulsq) {
             ecoul = v_sh;
-          else ecoul = 0.0;
+            if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+          } else ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
               d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];

src/GPU/pair_eam_alloy_gpu.cpp

@@ -219,6 +219,7 @@ void PairEAMAlloyGPU::file2array()
   nr = setfl->nr;
   drho = setfl->drho;
   dr = setfl->dr;
+  rhomax = (nrho-1) * drho;
 
   // ------------------------------------------------------------------
   // setup frho arrays

src/GPU/pair_eam_fs_gpu.cpp

@@ -224,6 +224,7 @@ void PairEAMFSGPU::file2array()
   nr = fs->nr;
   drho = fs->drho;
   dr = fs->dr;
+  rhomax = (nrho-1) * drho;
 
   // ------------------------------------------------------------------
   // setup frho arrays

src/GPU/pair_eam_gpu.cpp

@@ -41,11 +41,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
                  int **host_type2rhor, int **host_type2z2r,
                  int *host_type2frho, double ***host_rhor_spline,
                  double ***host_z2r_spline, double ***host_frho_spline,
-                 double rdr, double rdrho, int nrhor, int nrho, int nz2r,
+                 double rdr, double rdrho, double rhomax, 
-                 int nfrho, int nr, const int nlocal, const int nall,
+                 int nrhor, int nrho, int nz2r, int nfrho, int nr, 
-                 const int max_nbors, const int maxspecial,
+                 const int nlocal, const int nall, const int max_nbors, 
-                 const double cell_size, int &gpu_mode, FILE *screen,
+                 const int maxspecial, const double cell_size, int &gpu_mode, 
-                 int &fp_size);
+                 FILE *screen, int &fp_size);
 void eam_gpu_clear();
 int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, double *sublo,
@@ -180,7 +180,7 @@ void PairEAMGPU::init_style()
   int fp_size;
   int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
-                             rdr, rdrho, nrhor, nrho, nz2r, nfrho, nr,
+                             rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
                              atom->nlocal, atom->nlocal+atom->nghost, 300,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);