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change references from cg_cmm to lj_sdk and from cmm to sdk

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This commit is contained in:
Axel Kohlmeyer
2017-04-26 19:44:25 -04:00
parent 548c589f82
commit cd435c0c58
12 changed files with 102 additions and 102 deletions
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40
lib/gpu/Nvidia.makefile
View File

@ -43,8 +43,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_coul_long.o $(OBJ_DIR)/lal_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long.o $(OBJ_DIR)/lal_coul_long_ext.o \
$(OBJ_DIR)/lal_morse.o $(OBJ_DIR)/lal_morse_ext.o \ $(OBJ_DIR)/lal_morse.o $(OBJ_DIR)/lal_morse_ext.o \
$(OBJ_DIR)/lal_charmm_long.o $(OBJ_DIR)/lal_charmm_long_ext.o \ $(OBJ_DIR)/lal_charmm_long.o $(OBJ_DIR)/lal_charmm_long_ext.o \
$(OBJ_DIR)/lal_cg_cmm.o $(OBJ_DIR)/lal_cg_cmm_ext.o \ $(OBJ_DIR)/lal_lj_sdk.o $(OBJ_DIR)/lal_lj_sdk_ext.o \
$(OBJ_DIR)/lal_cg_cmm_long.o $(OBJ_DIR)/lal_cg_cmm_long_ext.o \ $(OBJ_DIR)/lal_lj_sdk_long.o $(OBJ_DIR)/lal_lj_sdk_long_ext.o \
$(OBJ_DIR)/lal_eam.o $(OBJ_DIR)/lal_eam_ext.o \ $(OBJ_DIR)/lal_eam.o $(OBJ_DIR)/lal_eam_ext.o \
$(OBJ_DIR)/lal_eam_fs_ext.o $(OBJ_DIR)/lal_eam_alloy_ext.o \ $(OBJ_DIR)/lal_eam_fs_ext.o $(OBJ_DIR)/lal_eam_alloy_ext.o \
$(OBJ_DIR)/lal_buck.o $(OBJ_DIR)/lal_buck_ext.o \ $(OBJ_DIR)/lal_buck.o $(OBJ_DIR)/lal_buck_ext.o \
@ -98,8 +98,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/coul_long.cubin $(OBJ_DIR)/coul_long_cubin.h \ $(OBJ_DIR)/coul_long.cubin $(OBJ_DIR)/coul_long_cubin.h \
$(OBJ_DIR)/morse.cubin $(OBJ_DIR)/morse_cubin.h \ $(OBJ_DIR)/morse.cubin $(OBJ_DIR)/morse_cubin.h \
$(OBJ_DIR)/charmm_long.cubin $(OBJ_DIR)/charmm_long_cubin.h \ $(OBJ_DIR)/charmm_long.cubin $(OBJ_DIR)/charmm_long_cubin.h \
$(OBJ_DIR)/cg_cmm.cubin $(OBJ_DIR)/cg_cmm_cubin.h \ $(OBJ_DIR)/lj_sdk.cubin $(OBJ_DIR)/lj_sdk_cubin.h \
$(OBJ_DIR)/cg_cmm_long.cubin $(OBJ_DIR)/cg_cmm_long_cubin.h \ $(OBJ_DIR)/lj_sdk_long.cubin $(OBJ_DIR)/lj_sdk_long_cubin.h \
$(OBJ_DIR)/eam.cubin $(OBJ_DIR)/eam_cubin.h \ $(OBJ_DIR)/eam.cubin $(OBJ_DIR)/eam_cubin.h \
$(OBJ_DIR)/buck.cubin $(OBJ_DIR)/buck_cubin.h \ $(OBJ_DIR)/buck.cubin $(OBJ_DIR)/buck_cubin.h \
$(OBJ_DIR)/buck_coul_long.cubin $(OBJ_DIR)/buck_coul_long_cubin.h \ $(OBJ_DIR)/buck_coul_long.cubin $(OBJ_DIR)/buck_coul_long_cubin.h \
@ -391,29 +391,29 @@ $(OBJ_DIR)/lal_lj_expand.o: $(ALL_H) lal_lj_expand.h lal_lj_expand.cpp $(OBJ_DIR
$(OBJ_DIR)/lal_lj_expand_ext.o: $(ALL_H) lal_lj_expand.h lal_lj_expand_ext.cpp lal_base_atomic.h $(OBJ_DIR)/lal_lj_expand_ext.o: $(ALL_H) lal_lj_expand.h lal_lj_expand_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_lj_expand_ext.cpp -I$(OBJ_DIR) $(CUDR) -o $@ -c lal_lj_expand_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/cg_cmm.cubin: lal_cg_cmm.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/lj_sdk.cubin: lal_lj_sdk.cu lal_precision.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_cg_cmm.cu $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_sdk.cu
$(OBJ_DIR)/cg_cmm_cubin.h: $(OBJ_DIR)/cg_cmm.cubin $(OBJ_DIR)/cg_cmm.cubin $(OBJ_DIR)/lj_sdk_cubin.h: $(OBJ_DIR)/lj_sdk.cubin $(OBJ_DIR)/lj_sdk.cubin
$(BIN2C) -c -n cg_cmm $(OBJ_DIR)/cg_cmm.cubin > $(OBJ_DIR)/cg_cmm_cubin.h $(BIN2C) -c -n lj_sdk $(OBJ_DIR)/lj_sdk.cubin > $(OBJ_DIR)/lj_sdk_cubin.h
$(OBJ_DIR)/lal_cg_cmm.o: $(ALL_H) lal_cg_cmm.h lal_cg_cmm.cpp $(OBJ_DIR)/cg_cmm_cubin.h $(OBJ_DIR)/lal_base_atomic.o $(OBJ_DIR)/lal_lj_sdk.o: $(ALL_H) lal_lj_sdk.h lal_lj_sdk.cpp $(OBJ_DIR)/lj_sdk_cubin.h $(OBJ_DIR)/lal_base_atomic.o
$(CUDR) -o $@ -c lal_cg_cmm.cpp -I$(OBJ_DIR) $(CUDR) -o $@ -c lal_lj_sdk.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_cg_cmm_ext.o: $(ALL_H) lal_cg_cmm.h lal_cg_cmm_ext.cpp lal_base_atomic.h $(OBJ_DIR)/lal_lj_sdk_ext.o: $(ALL_H) lal_lj_sdk.h lal_lj_sdk_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_cg_cmm_ext.cpp -I$(OBJ_DIR) $(CUDR) -o $@ -c lal_lj_sdk_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/cg_cmm_long.cubin: lal_cg_cmm_long.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/lj_sdk_long.cubin: lal_lj_sdk_long.cu lal_precision.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_cg_cmm_long.cu $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_sdk_long.cu
$(OBJ_DIR)/cg_cmm_long_cubin.h: $(OBJ_DIR)/cg_cmm_long.cubin $(OBJ_DIR)/cg_cmm_long.cubin $(OBJ_DIR)/lj_sdk_long_cubin.h: $(OBJ_DIR)/lj_sdk_long.cubin $(OBJ_DIR)/lj_sdk_long.cubin
$(BIN2C) -c -n cg_cmm_long $(OBJ_DIR)/cg_cmm_long.cubin > $(OBJ_DIR)/cg_cmm_long_cubin.h $(BIN2C) -c -n lj_sdk_long $(OBJ_DIR)/lj_sdk_long.cubin > $(OBJ_DIR)/lj_sdk_long_cubin.h
$(OBJ_DIR)/lal_cg_cmm_long.o: $(ALL_H) lal_cg_cmm_long.h lal_cg_cmm_long.cpp $(OBJ_DIR)/cg_cmm_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o $(OBJ_DIR)/lal_lj_sdk_long.o: $(ALL_H) lal_lj_sdk_long.h lal_lj_sdk_long.cpp $(OBJ_DIR)/lj_sdk_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o
$(CUDR) -o $@ -c lal_cg_cmm_long.cpp -I$(OBJ_DIR) $(CUDR) -o $@ -c lal_lj_sdk_long.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_cg_cmm_long_ext.o: $(ALL_H) lal_cg_cmm_long.h lal_cg_cmm_long_ext.cpp lal_base_charge.h $(OBJ_DIR)/lal_lj_sdk_long_ext.o: $(ALL_H) lal_lj_sdk_long.h lal_lj_sdk_long_ext.cpp lal_base_charge.h
$(CUDR) -o $@ -c lal_cg_cmm_long_ext.cpp -I$(OBJ_DIR) $(CUDR) -o $@ -c lal_lj_sdk_long_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/eam.cubin: lal_eam.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/eam.cubin: lal_eam.cu lal_precision.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_eam.cu $(CUDA) --cubin -DNV_KERNEL -o $@ lal_eam.cu

32
lib/gpu/Opencl.makefile
View File

@ -32,8 +32,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
$(OBJ_DIR)/lal_coul_long.o $(OBJ_DIR)/lal_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long.o $(OBJ_DIR)/lal_coul_long_ext.o \
$(OBJ_DIR)/lal_morse.o $(OBJ_DIR)/lal_morse_ext.o \ $(OBJ_DIR)/lal_morse.o $(OBJ_DIR)/lal_morse_ext.o \
$(OBJ_DIR)/lal_charmm_long.o $(OBJ_DIR)/lal_charmm_long_ext.o \ $(OBJ_DIR)/lal_charmm_long.o $(OBJ_DIR)/lal_charmm_long_ext.o \
$(OBJ_DIR)/lal_cg_cmm.o $(OBJ_DIR)/lal_cg_cmm_ext.o \ $(OBJ_DIR)/lal_lj_sdk.o $(OBJ_DIR)/lal_lj_sdk_ext.o \
$(OBJ_DIR)/lal_cg_cmm_long.o $(OBJ_DIR)/lal_cg_cmm_long_ext.o \ $(OBJ_DIR)/lal_lj_sdk_long.o $(OBJ_DIR)/lal_lj_sdk_long_ext.o \
$(OBJ_DIR)/lal_eam.o $(OBJ_DIR)/lal_eam_ext.o \ $(OBJ_DIR)/lal_eam.o $(OBJ_DIR)/lal_eam_ext.o \
$(OBJ_DIR)/lal_eam_fs_ext.o $(OBJ_DIR)/lal_eam_alloy_ext.o \ $(OBJ_DIR)/lal_eam_fs_ext.o $(OBJ_DIR)/lal_eam_alloy_ext.o \
$(OBJ_DIR)/lal_buck.o $(OBJ_DIR)/lal_buck_ext.o \ $(OBJ_DIR)/lal_buck.o $(OBJ_DIR)/lal_buck_ext.o \
@ -75,8 +75,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
$(OBJ_DIR)/lj_coul_long_cl.h $(OBJ_DIR)/lj_dsf_cl.h \ $(OBJ_DIR)/lj_coul_long_cl.h $(OBJ_DIR)/lj_dsf_cl.h \
$(OBJ_DIR)/lj_class2_long_cl.h \ $(OBJ_DIR)/lj_class2_long_cl.h \
$(OBJ_DIR)/coul_long_cl.h $(OBJ_DIR)/morse_cl.h \ $(OBJ_DIR)/coul_long_cl.h $(OBJ_DIR)/morse_cl.h \
$(OBJ_DIR)/charmm_long_cl.h $(OBJ_DIR)/cg_cmm_cl.h \ $(OBJ_DIR)/charmm_long_cl.h $(OBJ_DIR)/lj_sdk_cl.h \
$(OBJ_DIR)/cg_cmm_long_cl.h $(OBJ_DIR)/neighbor_gpu_cl.h \ $(OBJ_DIR)/lj_sdk_long_cl.h $(OBJ_DIR)/neighbor_gpu_cl.h \
$(OBJ_DIR)/eam_cl.h $(OBJ_DIR)/buck_cl.h \ $(OBJ_DIR)/eam_cl.h $(OBJ_DIR)/buck_cl.h \
$(OBJ_DIR)/buck_coul_cl.h $(OBJ_DIR)/buck_coul_long_cl.h \ $(OBJ_DIR)/buck_coul_cl.h $(OBJ_DIR)/buck_coul_long_cl.h \
$(OBJ_DIR)/table_cl.h $(OBJ_DIR)/yukawa_cl.h \ $(OBJ_DIR)/table_cl.h $(OBJ_DIR)/yukawa_cl.h \
@ -273,23 +273,23 @@ $(OBJ_DIR)/lal_lj_expand.o: $(ALL_H) lal_lj_expand.h lal_lj_expand.cpp $(OBJ_DI
$(OBJ_DIR)/lal_lj_expand_ext.o: $(ALL_H) lal_lj_expand.h lal_lj_expand_ext.cpp lal_base_atomic.h $(OBJ_DIR)/lal_lj_expand_ext.o: $(ALL_H) lal_lj_expand.h lal_lj_expand_ext.cpp lal_base_atomic.h
$(OCL) -o $@ -c lal_lj_expand_ext.cpp -I$(OBJ_DIR) $(OCL) -o $@ -c lal_lj_expand_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/cg_cmm_cl.h: lal_cg_cmm.cu $(PRE1_H) $(OBJ_DIR)/lj_sdk_cl.h: lal_lj_sdk.cu $(PRE1_H)
$(BSH) ./geryon/file_to_cstr.sh cg_cmm $(PRE1_H) lal_cg_cmm.cu $(OBJ_DIR)/cg_cmm_cl.h; $(BSH) ./geryon/file_to_cstr.sh lj_sdk $(PRE1_H) lal_lj_sdk.cu $(OBJ_DIR)/lj_sdk_cl.h;
$(OBJ_DIR)/lal_cg_cmm.o: $(ALL_H) lal_cg_cmm.h lal_cg_cmm.cpp $(OBJ_DIR)/cg_cmm_cl.h $(OBJ_DIR)/cg_cmm_cl.h $(OBJ_DIR)/lal_base_atomic.o $(OBJ_DIR)/lal_lj_sdk.o: $(ALL_H) lal_lj_sdk.h lal_lj_sdk.cpp $(OBJ_DIR)/lj_sdk_cl.h $(OBJ_DIR)/lj_sdk_cl.h $(OBJ_DIR)/lal_base_atomic.o
$(OCL) -o $@ -c lal_cg_cmm.cpp -I$(OBJ_DIR) $(OCL) -o $@ -c lal_lj_sdk.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_cg_cmm_ext.o: $(ALL_H) lal_cg_cmm.h lal_cg_cmm_ext.cpp lal_base_atomic.h $(OBJ_DIR)/lal_lj_sdk_ext.o: $(ALL_H) lal_lj_sdk.h lal_lj_sdk_ext.cpp lal_base_atomic.h
$(OCL) -o $@ -c lal_cg_cmm_ext.cpp -I$(OBJ_DIR) $(OCL) -o $@ -c lal_lj_sdk_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/cg_cmm_long_cl.h: lal_cg_cmm_long.cu $(PRE1_H) $(OBJ_DIR)/lj_sdk_long_cl.h: lal_lj_sdk_long.cu $(PRE1_H)
$(BSH) ./geryon/file_to_cstr.sh cg_cmm_long $(PRE1_H) lal_cg_cmm_long.cu $(OBJ_DIR)/cg_cmm_long_cl.h; $(BSH) ./geryon/file_to_cstr.sh lj_sdk_long $(PRE1_H) lal_lj_sdk_long.cu $(OBJ_DIR)/lj_sdk_long_cl.h;
$(OBJ_DIR)/lal_cg_cmm_long.o: $(ALL_H) lal_cg_cmm_long.h lal_cg_cmm_long.cpp $(OBJ_DIR)/cg_cmm_long_cl.h $(OBJ_DIR)/cg_cmm_long_cl.h $(OBJ_DIR)/lal_base_atomic.o $(OBJ_DIR)/lal_lj_sdk_long.o: $(ALL_H) lal_lj_sdk_long.h lal_lj_sdk_long.cpp $(OBJ_DIR)/lj_sdk_long_cl.h $(OBJ_DIR)/lj_sdk_long_cl.h $(OBJ_DIR)/lal_base_atomic.o
$(OCL) -o $@ -c lal_cg_cmm_long.cpp -I$(OBJ_DIR) $(OCL) -o $@ -c lal_lj_sdk_long.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_cg_cmm_long_ext.o: $(ALL_H) lal_cg_cmm_long.h lal_cg_cmm_long_ext.cpp lal_base_charge.h $(OBJ_DIR)/lal_lj_sdk_long_ext.o: $(ALL_H) lal_lj_sdk_long.h lal_lj_sdk_long_ext.cpp lal_base_charge.h
$(OCL) -o $@ -c lal_cg_cmm_long_ext.cpp -I$(OBJ_DIR) $(OCL) -o $@ -c lal_lj_sdk_long_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/eam_cl.h: lal_eam.cu $(PRE1_H) $(OBJ_DIR)/eam_cl.h: lal_eam.cu $(PRE1_H)
$(BSH) ./geryon/file_to_cstr.sh eam $(PRE1_H) lal_eam.cu $(OBJ_DIR)/eam_cl.h; $(BSH) ./geryon/file_to_cstr.sh eam $(PRE1_H) lal_eam.cu $(OBJ_DIR)/eam_cl.h;

34
lib/gpu/lal_cg_cmm.cpp
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm.cpp lj_sdk.cpp
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)
@ -14,14 +14,14 @@
***************************************************************************/ ***************************************************************************/
#if defined(USE_OPENCL) #if defined(USE_OPENCL)
#include "cg_cmm_cl.h" #include "lj_sdk_cl.h"
#elif defined(USE_CUDART) #elif defined(USE_CUDART)
const char *cg_cmm=0; const char *lj_sdk=0;
#else #else
#include "cg_cmm_cubin.h" #include "lj_sdk_cubin.h"
#endif #endif
#include "lal_cg_cmm.h" #include "lal_lj_sdk.h"
#include <cassert> #include <cassert>
using namespace LAMMPS_AL; using namespace LAMMPS_AL;
#define CGCMMT CGCMM<numtyp, acctyp> #define CGCMMT CGCMM<numtyp, acctyp>
@ -53,33 +53,33 @@ int CGCMMT::init(const int ntypes, double **host_cutsq,
const double gpu_split, FILE *_screen) { const double gpu_split, FILE *_screen) {
int success; int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,cg_cmm,"k_cg_cmm"); _screen,lj_sdk,"k_lj_sdk");
if (success!=0) if (success!=0)
return success; return success;
// If atom type constants fit in shared memory use fast kernel // If atom type constants fit in shared memory use fast kernel
int cmm_types=ntypes; int sdk_types=ntypes;
shared_types=false; shared_types=false;
int max_shared_types=this->device->max_shared_types(); int max_shared_types=this->device->max_shared_types();
if (cmm_types<=max_shared_types && this->_block_size>=max_shared_types) { if (sdk_types<=max_shared_types && this->_block_size>=max_shared_types) {
cmm_types=max_shared_types; sdk_types=max_shared_types;
shared_types=true; shared_types=true;
} }
_cmm_types=cmm_types; _sdk_types=sdk_types;
// Allocate a host write buffer for data initialization // Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(cmm_types*cmm_types*32,*(this->ucl_device), UCL_H_Vec<numtyp> host_write(sdk_types*sdk_types*32,*(this->ucl_device),
UCL_WRITE_ONLY); UCL_WRITE_ONLY);
for (int i=0; i<cmm_types*cmm_types; i++) for (int i=0; i<sdk_types*sdk_types; i++)
host_write[i]=0.0; host_write[i]=0.0;
lj1.alloc(cmm_types*cmm_types,*(this->ucl_device),UCL_READ_ONLY); lj1.alloc(sdk_types*sdk_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,cmm_types,lj1,host_write,host_cutsq, this->atom->type_pack4(ntypes,sdk_types,lj1,host_write,host_cutsq,
host_cg_type,host_lj1,host_lj2); host_cg_type,host_lj1,host_lj2);
lj3.alloc(cmm_types*cmm_types,*(this->ucl_device),UCL_READ_ONLY); lj3.alloc(sdk_types*sdk_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,cmm_types,lj3,host_write,host_lj3,host_lj4, this->atom->type_pack4(ntypes,sdk_types,lj3,host_write,host_lj3,host_lj4,
host_offset); host_offset);
UCL_H_Vec<double> dview; UCL_H_Vec<double> dview;
@ -143,7 +143,7 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
} else { } else {
this->k_pair.set_size(GX,BX); this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &lj3, this->k_pair.run(&this->atom->x, &lj1, &lj3,
&_cmm_types, &sp_lj, &this->nbor->dev_nbor, &_sdk_types, &sp_lj, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force, &this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum, &this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom); &nbor_pitch, &this->_threads_per_atom);

6
lib/gpu/lal_cg_cmm.cu
View File

@ -1,5 +1,5 @@
// ************************************************************************** // **************************************************************************
// cg_cmm.cu // lj_sdk.cu
// ------------------- // -------------------
// W. Michael Brown (ORNL) // W. Michael Brown (ORNL)
// //
@ -24,7 +24,7 @@ texture<int4,1> pos_tex;
#define pos_tex x_ #define pos_tex x_
#endif #endif
__kernel void k_cg_cmm(const __global numtyp4 *restrict x_, __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1, const __global numtyp4 *restrict lj1,
const __global numtyp4 *restrict lj3, const __global numtyp4 *restrict lj3,
const int lj_types, const int lj_types,
@ -116,7 +116,7 @@ __kernel void k_cg_cmm(const __global numtyp4 *restrict x_,
} // if ii } // if ii
} }
__kernel void k_cg_cmm_fast(const __global numtyp4 *restrict x_, __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1_in, const __global numtyp4 *restrict lj1_in,
const __global numtyp4 *restrict lj3_in, const __global numtyp4 *restrict lj3_in,
const __global numtyp *restrict sp_lj_in, const __global numtyp *restrict sp_lj_in,

4
lib/gpu/lal_cg_cmm.h
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm.h lj_sdk.h
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)
@ -67,7 +67,7 @@ class CGCMM : public BaseAtomic<numtyp, acctyp> {
bool shared_types; bool shared_types;
/// Number of atom types /// Number of atom types
int _cmm_types; int _sdk_types;
private: private:
bool _allocated; bool _allocated;

14
lib/gpu/lal_cg_cmm_ext.cpp
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm.h lj_sdk.h
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)
@ -17,7 +17,7 @@
#include <cassert> #include <cassert>
#include <math.h> #include <math.h>
#include "lal_cg_cmm.h" #include "lal_lj_sdk.h"
using namespace std; using namespace std;
using namespace LAMMPS_AL; using namespace LAMMPS_AL;
@ -27,7 +27,7 @@ static CGCMM<PRECISION,ACC_PRECISION> CMMMF;
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device // Allocate memory on host and device and copy constants to device
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj, double **host_lj4, double **offset, double *special_lj,
const int inum, const int nall, const int max_nbors, const int inum, const int nall, const int max_nbors,
@ -89,11 +89,11 @@ int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types,
return init_ok; return init_ok;
} }
void cmm_gpu_clear() { void sdk_gpu_clear() {
CMMMF.clear(); CMMMF.clear();
} }
int** cmm_gpu_compute_n(const int ago, const int inum_full, int** sdk_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
@ -105,7 +105,7 @@ int** cmm_gpu_compute_n(const int ago, const int inum_full,
vatom, host_start, ilist, jnum, cpu_time, success); vatom, host_start, ilist, jnum, cpu_time, success);
} }
void cmm_gpu_compute(const int ago, const int inum_full, const int nall, void sdk_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj, double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag, int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
@ -114,7 +114,7 @@ void cmm_gpu_compute(const int ago, const int inum_full, const int nall,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success); firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
} }
double cmm_gpu_bytes() { double sdk_gpu_bytes() {
return CMMMF.host_memory_usage(); return CMMMF.host_memory_usage();
} }

12
lib/gpu/lal_cg_cmm_long.cpp
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm_long.cpp lj_sdk_long.cpp
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)
@ -14,14 +14,14 @@
***************************************************************************/ ***************************************************************************/
#if defined(USE_OPENCL) #if defined(USE_OPENCL)
#include "cg_cmm_long_cl.h" #include "lj_sdk_long_cl.h"
#elif defined(USE_CUDART) #elif defined(USE_CUDART)
const char *cg_cmm_long=0; const char *lj_sdk_long=0;
#else #else
#include "cg_cmm_long_cubin.h" #include "lj_sdk_long_cubin.h"
#endif #endif
#include "lal_cg_cmm_long.h" #include "lal_lj_sdk_long.h"
#include <cassert> #include <cassert>
using namespace LAMMPS_AL; using namespace LAMMPS_AL;
#define CGCMMLongT CGCMMLong<numtyp, acctyp> #define CGCMMLongT CGCMMLong<numtyp, acctyp>
@ -58,7 +58,7 @@ int CGCMMLongT::init(const int ntypes, double **host_cutsq,
const double g_ewald) { const double g_ewald) {
int success; int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,cg_cmm_long,"k_cg_cmm_long"); _screen,lj_sdk_long,"k_lj_sdk_long");
if (success!=0) if (success!=0)
return success; return success;

6
lib/gpu/lal_cg_cmm_long.cu
View File

@ -1,5 +1,5 @@
// ************************************************************************** // **************************************************************************
// cg_cmm_long.cu // lj_sdk_long.cu
// ------------------- // -------------------
// W. Michael Brown (ORNL) // W. Michael Brown (ORNL)
// //
@ -29,7 +29,7 @@ texture<int2> q_tex;
#define q_tex q_ #define q_tex q_
#endif #endif
__kernel void k_cg_cmm_long(const __global numtyp4 *restrict x_, __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1, const __global numtyp4 *restrict lj1,
const __global numtyp4 *restrict lj3, const __global numtyp4 *restrict lj3,
const int lj_types, const int lj_types,
@ -154,7 +154,7 @@ __kernel void k_cg_cmm_long(const __global numtyp4 *restrict x_,
} // if ii } // if ii
} }
__kernel void k_cg_cmm_long_fast(const __global numtyp4 *restrict x_, __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1_in, const __global numtyp4 *restrict lj1_in,
const __global numtyp4 *restrict lj3_in, const __global numtyp4 *restrict lj3_in,
const __global numtyp *restrict sp_lj_in, const __global numtyp *restrict sp_lj_in,

2
lib/gpu/lal_cg_cmm_long.h
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm_long.h lj_sdk_long.h
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)

14
lib/gpu/lal_cg_cmm_long_ext.cpp
View File

@ -1,5 +1,5 @@
/*************************************************************************** /***************************************************************************
cg_cmm_long.h lj_sdk_long.h
------------------- -------------------
W. Michael Brown (ORNL) W. Michael Brown (ORNL)
@ -17,7 +17,7 @@
#include <cassert> #include <cassert>
#include <math.h> #include <math.h>
#include "lal_cg_cmm_long.h" #include "lal_lj_sdk_long.h"
using namespace std; using namespace std;
using namespace LAMMPS_AL; using namespace LAMMPS_AL;
@ -27,7 +27,7 @@ static CGCMMLong<PRECISION,ACC_PRECISION> CMMLMF;
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device // Allocate memory on host and device and copy constants to device
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
int cmml_gpu_init(const int ntypes, double **cutsq, int **cg_type, int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj, double **host_lj4, double **offset, double *special_lj,
const int inum, const int nall, const int max_nbors, const int inum, const int nall, const int max_nbors,
@ -93,11 +93,11 @@ int cmml_gpu_init(const int ntypes, double **cutsq, int **cg_type,
return init_ok; return init_ok;
} }
void cmml_gpu_clear() { void sdkl_gpu_clear() {
CMMLMF.clear(); CMMLMF.clear();
} }
int** cmml_gpu_compute_n(const int ago, const int inum_full, int** sdkl_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, tagint *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
@ -111,7 +111,7 @@ int** cmml_gpu_compute_n(const int ago, const int inum_full,
host_q,boxlo,prd); host_q,boxlo,prd);
} }
void cmml_gpu_compute(const int ago, const int inum_full, const int nall, void sdkl_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj, double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag, int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
@ -122,7 +122,7 @@ void cmml_gpu_compute(const int ago, const int inum_full, const int nall,
host_q,nlocal,boxlo,prd); host_q,nlocal,boxlo,prd);
} }
double cmml_gpu_bytes() { double sdkl_gpu_bytes() {
return CMMLMF.host_memory_usage(); return CMMLMF.host_memory_usage();
} }

20
src/GPU/pair_lj_sdk_coul_long_gpu.cpp
View File

@ -48,7 +48,7 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, int sdkl_gpu_init(const int ntypes, double **cutsq, int **lj_type,
double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj, double **host_lj4, double **offset, double *special_lj,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
@ -56,8 +56,8 @@ int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type,
FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, FILE *screen, double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e, double *host_special_coul, const double qqrd2e,
const double g_ewald); const double g_ewald);
void cmml_gpu_clear(); void sdkl_gpu_clear();
int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall, int ** sdkl_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
@ -65,13 +65,13 @@ int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, bool &success, double *host_q, double *boxlo,
double *prd); double *prd);
void cmml_gpu_compute(const int ago, const int inum, const int nall, void sdkl_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj, double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag, int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *host_q, const double cpu_time, bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd); const int nlocal, double *boxlo, double *prd);
double cmml_gpu_bytes(); double sdkl_gpu_bytes();
#include "lj_sdk_common.h" #include "lj_sdk_common.h"
@ -95,7 +95,7 @@ PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) :
PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU() PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()
{ {
cmml_gpu_clear(); sdkl_gpu_clear();
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -112,7 +112,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
int *ilist, *numneigh, **firstneigh; int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) { if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal; inum = atom->nlocal;
firstneigh = cmml_gpu_compute_n(neighbor->ago, inum, nall, atom->x, firstneigh = sdkl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, domain->sublo, domain->subhi, atom->type, domain->sublo, domain->subhi,
atom->tag, atom->nspecial, atom->special, atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom, eflag, vflag, eflag_atom, vflag_atom,
@ -124,7 +124,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
ilist = list->ilist; ilist = list->ilist;
numneigh = list->numneigh; numneigh = list->numneigh;
firstneigh = list->firstneigh; firstneigh = list->firstneigh;
cmml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, sdkl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success, atom->q, vflag_atom, host_start, cpu_time, success, atom->q,
atom->nlocal, domain->boxlo, domain->prd); atom->nlocal, domain->boxlo, domain->prd);
@ -185,7 +185,7 @@ void PairLJSDKCoulLongGPU::init_style()
int maxspecial=0; int maxspecial=0;
if (atom->molecular) if (atom->molecular)
maxspecial=atom->maxspecial; maxspecial=atom->maxspecial;
int success = cmml_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3, int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3,
lj4, offset, force->special_lj, atom->nlocal, lj4, offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial, atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen, cut_ljsq, cell_size, gpu_mode, screen, cut_ljsq,
@ -205,7 +205,7 @@ void PairLJSDKCoulLongGPU::init_style()
double PairLJSDKCoulLongGPU::memory_usage() double PairLJSDKCoulLongGPU::memory_usage()
{ {
double bytes = Pair::memory_usage(); double bytes = Pair::memory_usage();
return bytes + cmml_gpu_bytes(); return bytes + sdkl_gpu_bytes();
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

20
src/GPU/pair_lj_sdk_gpu.cpp
View File

@ -39,26 +39,26 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj, double **host_lj4, double **offset, double *special_lj,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode, const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen); FILE *screen);
void cmm_gpu_clear(); void sdk_gpu_clear();
int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall, int ** sdk_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); const double cpu_time, bool &success);
void cmm_gpu_compute(const int ago, const int inum, const int nall, void sdk_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj, double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag, int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success); const double cpu_time, bool &success);
double cmm_gpu_bytes(); double sdk_gpu_bytes();
#include "lj_sdk_common.h" #include "lj_sdk_common.h"
@ -80,7 +80,7 @@ PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE)
PairLJSDKGPU::~PairLJSDKGPU() PairLJSDKGPU::~PairLJSDKGPU()
{ {
cmm_gpu_clear(); sdk_gpu_clear();
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -97,7 +97,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag)
int *ilist, *numneigh, **firstneigh; int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) { if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal; inum = atom->nlocal;
firstneigh = cmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x, firstneigh = sdk_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, domain->sublo, domain->subhi, atom->type, domain->sublo, domain->subhi,
atom->tag, atom->nspecial, atom->special, atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom, eflag, vflag, eflag_atom, vflag_atom,
@ -108,7 +108,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag)
ilist = list->ilist; ilist = list->ilist;
numneigh = list->numneigh; numneigh = list->numneigh;
firstneigh = list->firstneigh; firstneigh = list->firstneigh;
cmm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, sdk_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success); vflag_atom, host_start, cpu_time, success);
} }
@ -154,7 +154,7 @@ void PairLJSDKGPU::init_style()
int maxspecial=0; int maxspecial=0;
if (atom->molecular) if (atom->molecular)
maxspecial=atom->maxspecial; maxspecial=atom->maxspecial;
int success = cmm_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4, int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4,
offset, force->special_lj, atom->nlocal, offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial, atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen); cell_size, gpu_mode, screen);
@ -172,7 +172,7 @@ void PairLJSDKGPU::init_style()
double PairLJSDKGPU::memory_usage() double PairLJSDKGPU::memory_usage()
{ {
double bytes = Pair::memory_usage(); double bytes = Pair::memory_usage();
return bytes + cmm_gpu_bytes(); return bytes + sdk_gpu_bytes();
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */