detect MPI problems https://github.com/nwchemgit/nwchem/issues/248

src/nwchem.F

@@ -88,6 +88,7 @@ c
 #endif
       logical do_printaff
       integer linux_printaff
+      integer mpirun_code
 c
 c     Create parallel processes and initialize IPC layer
 c
@@ -286,6 +287,8 @@ c
 c
       call perfm_start()
 
+      call util_checkmpirun(mpirun_code)
+      if(mpirun_code.eq.0) call errquit('mpirun incompatible ',0,UERR)
 #ifdef USE_OFFLOAD
       call util_getppn(ppnout)
       if(ppnout.eq.0) call errquit('util_getppn failed ',0,UERR)

src/util/GNUmakefile

@@ -231,7 +231,7 @@ endif
               ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o\
               util_strips.o util_poltensor.o  util_mygop.o util_isnan.o \
               util_blasthreads.o util_gpu_affinity.o util_scalapack.o \
-              util_norm2.o util_dpofa.o util_dgedi.o \
+              util_norm2.o util_dpofa.o util_dgedi.o util_checkmpirun.o\
               $(EXTRA_OBJ)
 ifndef USE_MLIB
               OBJ_OPTIMIZE += icopy.o dsum.o dgefa.o zsum.o

src/util/util_checkmpirun.c

@@ -0,0 +1,146 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <stdbool.h>
+#include <mpi.h>
+#include "ga.h"
+#include "ga-mpi.h"
+#include "typesf2c.h"
+
+/* adapted from https://github.com/nwchemgit/nwchem/issues/248#issuecomment-690799014 */
+static inline
+bool string_match(char * string, char * substring)
+{
+    // this should never happen...
+    if (0 == strlen(substring)) return false;
+
+    char * pos = strstr(string, substring);
+    return (pos != NULL);
+}
+
+void FATR util_checkmpirun_(Integer *ok_out){
+
+  int rank, size;
+  MPI_Comm ga_comm=GA_MPI_Comm_pgroup_default();
+  MPI_Comm_rank(ga_comm, &rank);
+  MPI_Comm_size(ga_comm, &size);
+
+  int incompatible = 0;
+
+  // MPI standard consistency
+  {
+      int version = 0;
+      int subversion = 0;
+      MPI_Get_version(&version, &subversion);
+      if ((version != MPI_VERSION) || (subversion != MPI_SUBVERSION)) {
+          incompatible++;
+          printf("The MPI (version,subversion) is not consistent:\n compiled: (%d,%d)\n runtime:  (%d,%d)\n",
+                  MPI_VERSION, MPI_SUBVERSION, version, subversion);
+      }
+  }
+
+  // MPI implementation consistency
+  // We only attempt to detect Open-MPI, MPICH and Intel MPI.
+  // Cray MPI and MVAPICH2 may detect as MPICH here.
+  {
+      bool ompi_compiled = false;
+#if defined(OPEN_MPI)
+      ompi_compiled = true;
+#endif
+      bool mpich_compiled = false;
+#if defined(MPICH) || defined(MPICH_VERSION)
+      mpich_compiled = true;
+#endif
+      bool intel_compiled = false;
+#if defined(I_MPI_VERSION)
+      intel_compiled = true;
+#endif
+
+      int resultlen = 0;
+      char version[MPI_MAX_LIBRARY_VERSION_STRING+1] = {0};
+      MPI_Get_library_version(version, &resultlen);
+#ifdef DEBUG      
+      if (rank == 0) {
+          printf("MPI_Get_library_version = %s\n", version);
+      }
+#endif
+      bool mpich_linked = string_match(version, "MPICH");
+      bool intel_linked = string_match(version, "Intel");
+      bool ompi_linked  = string_match(version, "Open");
+      if (ompi_compiled && intel_linked) {
+          incompatible++;
+          printf("Program was compiled with Open-MPI, but runtime library is Intel MPI - this will not work!\n");
+      }
+      if (ompi_compiled && mpich_linked) {
+          incompatible++;
+          printf("Program was compiled with Open-MPI, but runtime library is MPICH - this will not work!\n");
+      }
+      if (mpich_compiled && ompi_linked) {
+          incompatible++;
+          printf("Program was compiled with Intel MPI, but runtime library is Open-MPI - this will not work!\n");
+      }
+      // MPICH and Intel MPI are ABI-compatible...
+
+      // per https://www.open-mpi.org/faq/?category=running#mpi-environmental-variables, this works since v1.3
+      char * ocws = getenv("OMPI_COMM_WORLD_SIZE");
+      bool ompi_launched = (ocws != NULL);
+
+      // MPICH and friends define these
+      char * pmsz = getenv("PMI_SIZE");
+      char * mlnr = getenv("MPI_LOCALNRANKS");
+      bool mpich_launched = ((pmsz != NULL) || (mlnr != NULL));
+
+      // Intel MPI defines this
+      char * imin = getenv("I_MPI_INFO_NP");
+      bool intel_launched = (imin != NULL);
+
+      // check for compiled-launched compatibility
+      if (ompi_compiled && intel_launched) {
+          incompatible++;
+          printf("Program was compiled with Open-MPI, but launched with Intel MPI mpirun - this will not work!\n");
+      }
+      if (ompi_compiled && mpich_launched) {
+          incompatible++;
+          printf("Program was compiled with Open-MPI, but launched with MPICH mpirun - this will not work!\n");
+      }
+      if (intel_compiled && ompi_launched) {
+          incompatible++;
+          printf("Program was compiled with Intel MPI, but launched with Open-MPI mpirun - this will not work!\n");
+      }
+      if (mpich_compiled && ompi_launched) {
+          incompatible++;
+          printf("Program was compiled with MPICH, but launched with Open-MPI mpirun - this will not work!\n");
+      }
+
+      // check for linked-launched compatibility
+      if (ompi_linked && intel_launched) {
+          incompatible++;
+          printf("Program was linked with Open-MPI, but launched with Intel MPI mpirun - this will not work!\n");
+      }
+      if (ompi_linked && mpich_launched) {
+          incompatible++;
+          printf("Program was linked with Open-MPI, but launched with MPICH mpirun - this will not work!\n");
+      }
+      if (intel_linked && ompi_launched) {
+          incompatible++;
+          printf("Program was linked with Intel MPI, but launched with Open-MPI mpirun - this will not work!\n");
+      }
+      if (mpich_linked && ompi_launched) {
+          incompatible++;
+          printf("Program was linked with MPICH, but launched with Open-MPI mpirun - this will not work!\n");
+      }
+  }
+
+  if (rank == 0) {
+      if (incompatible) {
+          printf("%d MPI-related incompatibilities were detected!\n", incompatible);
+	*ok_out = (Integer) 0;
+      }else{
+	*ok_out = (Integer) 1;
+	
+      }
+  }
+
+
+  return;
+}