git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5469 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/STUBS/mpi.cpp

@@ -16,6 +16,7 @@
 #include "stdlib.h"
 #include "string.h"
 #include "stdio.h"
+#include "stdint.h"
 #include <sys/time.h>
 #include "mpi.h"
 
@@ -90,6 +91,19 @@ double MPI_Wtime()
 
 /* ---------------------------------------------------------------------- */
 
+int MPI_Type_size(MPI_Datatype datatype, int *size)
+{
+  if (datatype == MPI_INT) *size = sizeof(int);
+  else if (datatype == MPI_FLOAT) *size = sizeof(float);
+  else if (datatype == MPI_DOUBLE) *size = sizeof(double);
+  else if (datatype == MPI_CHAR) *size = sizeof(char);
+  else if (datatype == MPI_BYTE) *size = sizeof(char);
+  else if (datatype == MPI_UNSIGNED_LONG) *size = sizeof(uint64_t);
+  else if (datatype == MPI_DOUBLE_INT) *size = sizeof(double_int);
+}
+
+/* ---------------------------------------------------------------------- */
+
 int MPI_Send(void *buf, int count, MPI_Datatype datatype,
              int dest, int tag, MPI_Comm comm)
 {
@@ -247,6 +261,7 @@ int MPI_Allreduce(void *sendbuf, void *recvbuf, int count,
   else if (datatype == MPI_DOUBLE) n = count*sizeof(double);
   else if (datatype == MPI_CHAR) n = count*sizeof(char);
   else if (datatype == MPI_BYTE) n = count*sizeof(char);
+  else if (datatype == MPI_UNSIGNED_LONG) n = count*sizeof(uint64_t);
   else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -267,6 +282,7 @@ int MPI_Reduce(void *sendbuf, void *recvbuf, int count,
   else if (datatype == MPI_DOUBLE) n = count*sizeof(double);
   else if (datatype == MPI_CHAR) n = count*sizeof(char);
   else if (datatype == MPI_BYTE) n = count*sizeof(char);
+  else if (datatype == MPI_UNSIGNED_LONG) n = count*sizeof(uint64_t);
   else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -285,6 +301,7 @@ int MPI_Scan(void *sendbuf, void *recvbuf, int count,
   else if (datatype == MPI_DOUBLE) n = count*sizeof(double);
   else if (datatype == MPI_CHAR) n = count*sizeof(char);
   else if (datatype == MPI_BYTE) n = count*sizeof(char);
+  else if (datatype == MPI_UNSIGNED_LONG) n = count*sizeof(uint64_t);
   else if (datatype == MPI_DOUBLE_INT) n = count*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -305,6 +322,7 @@ int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype,
   else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double);
   else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char);
   else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char);
+  else if (sendtype == MPI_UNSIGNED_LONG) n = sendcount*sizeof(uint64_t);
   else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -325,6 +343,7 @@ int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype,
   else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double);
   else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char);
   else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char);
+  else if (sendtype == MPI_UNSIGNED_LONG) n = sendcount*sizeof(uint64_t);
   else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -344,6 +363,7 @@ int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts,
   else if (datatype == MPI_DOUBLE) n = *recvcounts*sizeof(double);
   else if (datatype == MPI_CHAR) n = *recvcounts*sizeof(char);
   else if (datatype == MPI_BYTE) n = *recvcounts*sizeof(char);
+  else if (datatype == MPI_UNSIGNED_LONG) n = *recvcounts*sizeof(uint64_t);
   else if (datatype == MPI_DOUBLE_INT) n = *recvcounts*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -364,6 +384,7 @@ int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype,
   else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double);
   else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char);
   else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char);
+  else if (sendtype == MPI_UNSIGNED_LONG) n = sendcount*sizeof(uint64_t);
   else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);
@@ -384,6 +405,7 @@ int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype,
   else if (sendtype == MPI_DOUBLE) n = sendcount*sizeof(double);
   else if (sendtype == MPI_CHAR) n = sendcount*sizeof(char);
   else if (sendtype == MPI_BYTE) n = sendcount*sizeof(char);
+  else if (sendtype == MPI_UNSIGNED_LONG) n = sendcount*sizeof(uint64_t);
   else if (sendtype == MPI_DOUBLE_INT) n = sendcount*sizeof(double_int);
 
   memcpy(recvbuf,sendbuf,n);

src/STUBS/mpi.h

@@ -25,7 +25,8 @@
 #define MPI_DOUBLE 3
 #define MPI_CHAR 4
 #define MPI_BYTE 5
-#define MPI_DOUBLE_INT 6
+#define MPI_UNSIGNED_LONG 6
+#define MPI_DOUBLE_INT 7
 
 #define MPI_SUM 1
 #define MPI_MAX 2
@@ -57,6 +58,8 @@ int MPI_Abort(MPI_Comm comm, int errorcode);
 int MPI_Finalize();
 double MPI_Wtime();
 
+int MPI_Type_size(int, int *);
+
 int MPI_Send(void *buf, int count, MPI_Datatype datatype,
              int dest, int tag, MPI_Comm comm);
 int MPI_Rsend(void *buf, int count, MPI_Datatype datatype,

src/min.cpp

@@ -199,10 +199,10 @@ void Min::setup()
   // ndoftotal = total dof for entire minimization problem
   // dof for atoms, extra per-atom, extra global
 
-  double ndofme = 3.0*atom->nlocal;
+  bigint ndofme = 3*atom->nlocal;
   for (int m = 0; m < nextra_atom; m++)
     ndofme += extra_peratom[m]*atom->nlocal;
-  MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
   ndoftotal += nextra_global;
 
   // setup domain, communication and neighboring

src/min.h

@@ -15,6 +15,7 @@
 #define LMP_MIN_H
 
 #include "pointers.h"
+#include "lmptype.h"
 
 namespace LAMMPS_NS {
 
@@ -70,7 +71,7 @@ class Min : protected Pointers {
   class Compute *pe_compute;        // compute for potential energy
   double ecurrent;                  // current potential energy
 
-  double ndoftotal;           // total dof for entire problem
+  bigint ndoftotal;           // total dof for entire problem
 
   int nvec;                   // local atomic dof = length of xvec
   double *xvec;               // variables for atomic dof, as 1d vector

src/replicate.cpp

@@ -13,7 +13,6 @@
 
 #include "stdlib.h"
 #include "string.h"
-#include "stdint.h"
 #include "replicate.h"
 #include "lmptype.h"
 #include "atom.h"