Commit 2a24cbfe authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

reverse logic for using MKL pRNG: this way, make serial and make mpi will... 

reverse logic for using MKL pRNG: this way, make serial and make mpi will compile LAMMPS with USER-INTEL installed
parent cf24dd02

src/MAKE/OPTIONS/Makefile.intel_coprocessor

+1 −1
Original line number Diff line number Diff line
@@ -10,7 +10,7 @@ CC = mpiicpc 
MIC_OPT =       -qoffload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""

CCFLAGS =	-g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \

                -xHost -fno-alias -ansi-alias -restrict -DLMP_INTEL_USELRT \

                -qoverride-limits $(MIC_OPT)

                -qoverride-limits $(MIC_OPT) -DLMP_USE_MKL_RNG

SHFLAGS =	-fPIC

DEPFLAGS =	-M

src/MAKE/OPTIONS/Makefile.intel_cpu

100755 → 100644
+2 −1
Original line number Diff line number Diff line
@@ -9,7 +9,8 @@ SHELL = /bin/sh 
CC =		mpiicpc 

OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits

CCFLAGS =	-g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload \

                -fno-alias -ansi-alias -restrict $(OPTFLAGS)

                -fno-alias -ansi-alias -restrict $(OPTFLAGS) \

		-DLMP_USE_MKL_RNG

SHFLAGS =	-fPIC

DEPFLAGS =	-M

src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi

+2 −1
Original line number Diff line number Diff line
@@ -9,7 +9,8 @@ SHELL = /bin/sh 
CC =		mpiicpc 

OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits

CCFLAGS =	-qopenmp -DLAMMPS_MEMALIGN=64 -qno-offload \

                -fno-alias -ansi-alias -restrict $(OPTFLAGS) -DLMP_INTEL_USELRT

                -fno-alias -ansi-alias -restrict $(OPTFLAGS) \

		-DLMP_USE_MKL_RNG -DLMP_INTEL_USELRT

SHFLAGS =	-fPIC

DEPFLAGS =	-M

src/MAKE/OPTIONS/Makefile.intel_knl_coprocessor

+4 −2
Original line number Diff line number Diff line
@@ -10,7 +10,9 @@ CC = mpiicpc 
MIC_OPT =       -qoffload-arch=mic-avx512 -fp-model fast=2

CCFLAGS =	-O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \

		-xHost -fno-alias -ansi-alias -restrict \

                -qoverride-limits $(MIC_OPT) -DLMP_INTEL_USELRT

		-qoverride-limits $(MIC_OPT) -DLMP_INTEL_USELRT \

		-DLMP_USE_MKL_RNG



SHFLAGS =	-fPIC

DEPFLAGS =	-M

src/USER-INTEL/pair_dpd_intel.cpp

+35 −35
Original line number Diff line number Diff line
@@ -47,12 +47,12 @@ PairDPDIntel::~PairDPDIntel() 
{

  #if defined(_OPENMP)

  if (_nrandom_thread) {

    #ifdef LMP_NO_MKL_RNG

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #else

    #ifdef LMP_USE_MKL_RNG

    for (int i = 0; i < _nrandom_thread; i++)

      vslDeleteStream(&random_thread[i]);

    #else

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #endif

  }

  #endif
@@ -216,10 +216,10 @@ void PairDPDIntel::eval(const int offload, const int vflag, 
      iifrom += astart;

      iito += astart;



      #ifdef LMP_NO_MKL_RNG

      RanMars *my_random = random_thread[tid];

      #else

      #ifdef LMP_USE_MKL_RNG

      VSLStreamStatePtr *my_random = &(random_thread[tid]);

      #else

      RanMars *my_random = random_thread[tid];

      #endif

      flt_t *my_rand_buffer = fc.rand_buffer_thread[tid];

      int rngi = rngi_thread[tid];
@@ -264,16 +264,16 @@ void PairDPDIntel::eval(const int offload, const int vflag, 
          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;



	if (rngi + jnum > rng_size) {

          #ifdef LMP_NO_MKL_RNG

          for (int jj = 0; jj < rngi; jj++)

            my_rand_buffer[jj] = my_random->gaussian();

          #else

          #ifdef LMP_USE_MKL_RNG

	  if (sizeof(flt_t) == sizeof(float))

	    vsRngGaussian(VSL_RNG_METHOD_GAUSSIAN_ICDF, *my_random, rngi, 

			  (float*)my_rand_buffer, (float)0.0, (float)1.0 );

	  else

	    vdRngGaussian(VSL_RNG_METHOD_GAUSSIAN_ICDF, *my_random, rngi, 

	  		  (double*)my_rand_buffer, 0.0, 1.0 );

          #else

          for (int jj = 0; jj < rngi; jj++)

            my_rand_buffer[jj] = my_random->gaussian();

          #endif

	  rngi = 0;

	}
@@ -420,12 +420,12 @@ void PairDPDIntel::eval(const int offload, const int vflag, 
void PairDPDIntel::settings(int narg, char **arg) {

  #if defined(_OPENMP)

  if (_nrandom_thread) {

    #ifdef LMP_NO_MKL_RNG

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #else

    #ifdef LMP_USE_MKL_RNG

    for (int i = 0; i < _nrandom_thread; i++)

      vslDeleteStream(&random_thread[i]);

    #else

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #endif

  }

  delete []random_thread;
@@ -433,28 +433,28 @@ void PairDPDIntel::settings(int narg, char **arg) { 
  PairDPD::settings(narg,arg);

  _nrandom_thread = comm->nthreads;



  #ifdef LMP_NO_MKL_RNG

  #ifdef LMP_USE_MKL_RNG



  random_thread =new RanMars*[comm->nthreads];

  random_thread[0] = random;

  random_thread=new VSLStreamStatePtr[comm->nthreads];

  #if defined(_OPENMP)

  #pragma omp parallel

  {

    int tid = omp_get_thread_num();

    if (tid > 0)

      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);

    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 

		 seed + comm->me + comm->nprocs * tid );

  }

  #endif



  #else



  random_thread=new VSLStreamStatePtr[comm->nthreads];

  random_thread =new RanMars*[comm->nthreads];

  random_thread[0] = random;

  #if defined(_OPENMP)

  #pragma omp parallel

  {

    int tid = omp_get_thread_num();

    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 

		 seed + comm->me + comm->nprocs * tid );

    if (tid > 0)

      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);

  }

  #endif
@@ -575,12 +575,12 @@ void PairDPDIntel::read_restart_settings(FILE *fp) 
{

  #if defined(_OPENMP)

  if (_nrandom_thread) {

    #ifdef LMP_NO_MKL_RNG

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #else

    #ifdef LMP_USE_MKL_RNG

    for (int i = 0; i < _nrandom_thread; i++)

      vslDeleteStream(&random_thread[i]);

    #else

    for (int i = 1; i < _nrandom_thread; i++)

      delete random_thread[i];

    #endif

  }

  delete []random_thread;
@@ -588,28 +588,28 @@ void PairDPDIntel::read_restart_settings(FILE *fp) 
  PairDPD::read_restart_settings(fp);

  _nrandom_thread = comm->nthreads;



  #ifdef LMP_NO_MKL_RNG

  #ifdef LMP_USE_MKL_RNG



  random_thread =new RanMars*[comm->nthreads];

  random_thread[0] = random;

  random_thread=new VSLStreamStatePtr[comm->nthreads];

  #if defined(_OPENMP)

  #pragma omp parallel

  {

    int tid = omp_get_thread_num();

    if (tid > 0)

      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);

    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 

		 seed + comm->me + comm->nprocs * tid );

  }

  #endif



  #else



  random_thread=new VSLStreamStatePtr[comm->nthreads];

  random_thread =new RanMars*[comm->nthreads];

  random_thread[0] = random;

  #if defined(_OPENMP)

  #pragma omp parallel

  {

    int tid = omp_get_thread_num();

    vslNewStream(&random_thread[tid], LMP_MKL_RNG, 

		 seed + comm->me + comm->nprocs * tid );

    if (tid > 0)

      random_thread[tid] = new RanMars(lmp, seed+comm->me+comm->nprocs*tid);

  }

  #endif

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