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

src/MAKE/OPTIONS/Makefile.intel_coprocessor

@@ -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

@@ -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

@@ -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

@@ -9,8 +9,10 @@ SHELL = /bin/sh
 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
+		-xHost -fno-alias -ansi-alias -restrict \
+		-qoverride-limits $(MIC_OPT) -DLMP_INTEL_USELRT \
+		-DLMP_USE_MKL_RNG
+
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 

src/USER-INTEL/pair_dpd_intel.cpp

@@ -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;
@@ -433,7 +433,19 @@ 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 VSLStreamStatePtr[comm->nthreads];
+  #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 );
+  }
+  #endif
+
+  #else
 
   random_thread =new RanMars*[comm->nthreads];
   random_thread[0] = random;
@@ -446,18 +458,6 @@ void PairDPDIntel::settings(int narg, char **arg) {
   }
   #endif
 
-  #else
-
-  random_thread=new VSLStreamStatePtr[comm->nthreads];
-  #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 );
-  }
-  #endif
-
   #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;
@@ -588,7 +588,19 @@ 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 VSLStreamStatePtr[comm->nthreads];
+  #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 );
+  }
+  #endif
+
+  #else
 
   random_thread =new RanMars*[comm->nthreads];
   random_thread[0] = random;
@@ -601,17 +613,5 @@ void PairDPDIntel::read_restart_settings(FILE *fp)
   }
   #endif
 
-  #else
-
-  random_thread=new VSLStreamStatePtr[comm->nthreads];
-  #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 );
-  }
-  #endif
-
   #endif
 }

src/USER-INTEL/pair_dpd_intel.h

@@ -28,10 +28,10 @@ PairStyle(dpd/intel,PairDPDIntel)
 #include "pair_dpd.h"
 #include "fix_intel.h"
 
-#ifdef LMP_NO_MKL_RNG
-#include "random_mars.h"
-#else
+#ifdef LMP_USE_MKL_RNG
 #include "mkl_vsl.h"
+#else
+#include "random_mars.h"
 #endif
 
 namespace LAMMPS_NS {
@@ -46,15 +46,15 @@ class PairDPDIntel : public PairDPD {
   void settings(int, char **);
   void init_style();
   void read_restart_settings(FILE *);
- 
+
  private:
   FixIntel *fix;
   int _cop, _onetype, _nrandom_thread;
 
-  #ifdef LMP_NO_MKL_RNG
-  RanMars **random_thread;
-  #else
+  #ifdef LMP_USE_MKL_RNG
   VSLStreamStatePtr *random_thread;
+  #else
+  RanMars **random_thread;
   #endif
 
   template <class flt_t> class ForceConst;
@@ -86,7 +86,7 @@ class PairDPDIntel : public PairDPD {
     ~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
 
     void set_ntypes(const int ntypes, const int nthreads, const int max_nbors, 
-		    Memory *memory, const int cop);
+                    Memory *memory, const int cop);
 
    private:
     int _ntypes, _cop;