Commit 2f9e6d45 authored by Trung Nguyen's avatar Trung Nguyen
Browse files

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

parent 838a1938

lib/gpu/Opencl.makefile

+23 −2
Original line number Diff line number Diff line
@@ -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

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

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

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

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