Merge pull request #1198 from edoapra/fix_pme_peigscomm

Completing fix for #1196

src/fft/pfft1.0/pfft/wrkspc2.F

@@ -56,17 +56,14 @@ c
       integer nelebk
       INTEGER           NAPROC, ME, N1MAX, N2MAX, I
       INTEGER           LSTCNT
-      integer           max
-      INTEGER           MXNPRC, MXMYND
       integer m2, mmax,nmax, iii, nele
-      intrinsic         max
 c     
       EXTERNAL          LSTCNT
       EXTERNAL          MXNPRC, MXMYND
-*-----------------------------------------------------------------------
-c     
+      INTEGER           MXNPRC, MXMYND
       NAPROC = MXNPRC()
       ME     = MXMYND()
+ 
       INFO = 0
 c     
 c     computes the large number of panels that is stored on map1(1:n3) and

src/fft/pfftwrap/iessl.F

@@ -7,12 +7,13 @@ c************************************************************************
 #include "errquit.fh"
       INTEGER icontext
       integer nprow, npcol, myrow, mycol
-      integer nnodes, nodeid, nproc, me
+#include "nwfft3d.fh"
+      integer nproc, me
       integer icontext1, icontext2
       common /xparms/nprow,npcol,myrow,mycol
 
-      nproc = nnodes()
-      me = nodeid()
+      me = util_mpicommrank()
+      nproc = util_mpicommsize()
       nprow = 1
       npcol = nproc
 c obtain system default and map to a row

src/fft/pfftwrap/nwfft3d.F

@@ -68,8 +68,9 @@ c *** local variables
 c       integer isize
 c       parameter (isize=128*128*128)
 c       integer iwork(isize)
-c	double precision work(isize)
-       integer nodeid,nnodes,me,nproc
+c     double precision work(isize)
+#include "nwfft3d.fh"
+       integer me,nproc
 #ifdef ESSLFFT
       data iESSL /0/
       save iESSL
@@ -82,8 +83,12 @@ c	double precision work(isize)
       data computedMap /0/
       save computedMap
 *
-      me = nodeid()
-      nproc = nnodes()
+      me = util_mpicommrank()
+      nproc = util_mpicommsize()
+      if(nproc.eq.0) then
+         write(0,*) ' error me nproc ',me,nproc
+         call errquit(" error ",0,0)
+      endif
       isign=idir
       if(isign.lt.-1) isign=-1
 

src/fft/pfftwrap/nwfft3d.fh

@@ -0,0 +1,3 @@
+        integer util_mpicommsize,util_mpicommrank
+        external util_mpicommsize,util_mpicommrank
+	

src/nwchem.F

@@ -94,8 +94,7 @@ c     Create parallel processes and initialize IPC layer
 c
       call pbeginf()
 
-C     #ifdef PEIGS
-#if 1
+#ifdef PEIGS
 c
 c     MXINIT is needed by PeIGS and PFFT to initialize
 c     the communication fabric they use.

src/peigs_comm/mxsubs.F

@@ -193,9 +193,7 @@ c
 	external  mynodes, numnodes
 #endif
 #ifdef TCGMSG
-        integer util_mpicommsize,util_mpicommrank
-        external util_mpicommsize,util_mpicommrank
-cold 	external nodeid, nnodes
+ 	external nodeid, nnodes
 #endif
 #ifdef UNIPROC
       ienv(1) = 0
@@ -220,10 +218,8 @@ cold 	external nodeid, nnodes
       ENDIF
 #endif
 #ifdef TCGMSG
-cold      ienv(1) = nodeid()
-cold      ienv(2) = nnodes()
-      ienv(1)=util_mpicommrank()
-      ienv(2)=util_mpicommsize()
+      ienv(1) = nodeid()
+      ienv(2) = nnodes()
 #endif
 #ifdef iPSC_NATIVE
       ienv(1) = mynode ()
@@ -644,7 +640,13 @@ c	The obvious "mynode" function, for those tired of using the
 c	'env' vector all the time.
 c
 #include "mxsubs.h"
+#ifdef PEIGS
         mxmynd = me
+#else
+        integer util_mpicommrank
+        external util_mpicommrank
+        mxmynd = util_mpicommrank()
+#endif
         return
         end
 
@@ -654,7 +656,13 @@ c	The obvious "numprocs" function, for those tired of using the
 c	'env' vector all the time.
 c
 #include "mxsubs.h"
+#ifdef PEIGS
         mxnprc = nproc
+#else
+        external util_mpicommsize
+        integer util_mpicommsize
+        mxnprc = util_mpicommsize()
+#endif
         return
         end
 c

travis/run_qas.sh

@@ -228,4 +228,7 @@ fi
 	   fi
        fi
      fi
+     if [[ ! $(grep -i ine\ md_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/md_input/') ]]; then
+         cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs water/water_pme
+     fi
  fi