Fixed bugs in lal_device.cpp with node_names dynamically allocated and dipole/long/gpu

lib/gpu/Opencl.makefile

@@ -66,7 +66,9 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
        $(OBJ_DIR)/lal_coul_debye.o $(OBJ_DIR)/lal_coul_debye_ext.o \
        $(OBJ_DIR)/lal_zbl.o $(OBJ_DIR)/lal_zbl_ext.o \
        $(OBJ_DIR)/lal_lj_cubic.o $(OBJ_DIR)/lal_lj_cubic_ext.o \
-       $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o
+       $(OBJ_DIR)/lal_ufm.o $(OBJ_DIR)/lal_ufm_ext.o \
+       $(OBJ_DIR)/lal_dipole_long_lj.o $(OBJ_DIR)/lal_dipole_long_lj_ext.o \
+       $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o
 
 KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
        $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \
@@ -95,7 +97,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
        $(OBJ_DIR)/tersoff_mod_cl.h $(OBJ_DIR)/coul_cl.h \
        $(OBJ_DIR)/coul_debye_cl.h $(OBJ_DIR)/zbl_cl.h \
        $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \
-       $(OBJ_DIR)/ufm_cl.h
+       $(OBJ_DIR)/ufm_cl.h  $(OBJ_DIR)/dipole_long_lj_cl.h \
+       $(OBJ_DIR)/lj_expand_coul_long_cl.h
 
 
 OCL_EXECS = $(BIN_DIR)/ocl_get_devices
@@ -588,6 +591,24 @@ $(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp  $(OBJ_DIR)/ufm_cl.h $(OBJ_
 $(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h
 	$(OCL) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR)
 
+$(OBJ_DIR)/dipole_long_lj_cl.h: lal_dipole_long_lj.cu $(PRE1_H)
+	$(BSH) ./geryon/file_to_cstr.sh dipole_long_lj $(PRE1_H) lal_dipole_long_lj.cu $(OBJ_DIR)/dipole_long_lj_cl.h;
+
+$(OBJ_DIR)/lal_dipole_long_lj.o: $(ALL_H) lal_dipole_long_lj.h lal_dipole_long_lj.cpp  $(OBJ_DIR)/dipole_long_lj_cl.h $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/lal_base_charge.o
+	$(OCL) -o $@ -c lal_dipole_long_lj.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_dipole_long_lj_ext.o: $(ALL_H) lal_dipole_long_lj.h lal_dipole_long_lj_ext.cpp lal_base_dipole.h
+	$(OCL) -o $@ -c lal_dipole_long_lj_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lj_expand_coul_long_cl.h: lal_lj_expand_coul_long.cu $(PRE1_H)
+	$(BSH) ./geryon/file_to_cstr.sh lj_expand_coul_long $(PRE1_H) lal_lj_expand_coul_long.cu $(OBJ_DIR)/lj_expand_coul_long_cl.h;
+
+$(OBJ_DIR)/lal_lj_expand_coul_long.o: $(ALL_H) lal_lj_expand_coul_long.h lal_lj_expand_coul_long.cpp  $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/lal_base_charge.o
+	$(OCL) -o $@ -c lal_lj_expand_coul_long.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_lj_expand_coul_long_ext.o: $(ALL_H) lal_lj_expand_coul_long.h lal_lj_expand_coul_long_ext.cpp lal_base_charge.h
+	$(OCL) -o $@ -c lal_lj_expand_coul_long_ext.cpp -I$(OBJ_DIR)
+
 $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp
 	$(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK) 
 

lib/gpu/lal_device.cpp

@@ -80,7 +80,7 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
   char node_name[MPI_MAX_PROCESSOR_NAME];
   char *node_names = new char[MPI_MAX_PROCESSOR_NAME*_world_size];
   MPI_Get_processor_name(node_name,&name_length);
-  MPI_Allgather(&node_name,MPI_MAX_PROCESSOR_NAME,MPI_CHAR,&node_names,
+  MPI_Allgather(&node_name,MPI_MAX_PROCESSOR_NAME,MPI_CHAR,&node_names[0],
                 MPI_MAX_PROCESSOR_NAME,MPI_CHAR,_comm_world);
   std::string node_string=std::string(node_name);
 

lib/gpu/lal_dipole_long_lj.cpp

@@ -156,7 +156,7 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q,
                           &this->atom->quat, &cutsq, &_cut_coulsq,
-                          &_qqrd2e, &this->_threads_per_atom);
+                          &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
     this->k_pair.run(&this->atom->x, &lj1, &lj3,
@@ -165,7 +165,7 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
                      &this->ans->engv, &eflag, &vflag, &ainum,
                      &nbor_pitch, &this->atom->q,
                      &this->atom->quat, &cutsq, &_cut_coulsq,
-                     &_qqrd2e, &this->_threads_per_atom);
+                     &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
 }

lib/gpu/lal_dipole_long_lj.cu

@@ -354,7 +354,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
 
         if (eflag>0) {
           acctyp e = (acctyp)0.0;
-          if (rsq < lj1[mtype].w && factor_coul > (numtyp)0.0) {
+          if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
             if (factor_coul < (numtyp)1.0) {
               e_coul *= factor_coul;
@@ -608,7 +608,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
 
         if (eflag>0) {
           acctyp e = (acctyp)0.0;
-          if (rsq < lj1[mtype].w && factor_coul > (numtyp)0.0) {
+          if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
             if (factor_coul < (numtyp)1.0) {
               e_coul *= factor_coul;