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Merge pull request #1201 from edoapra/hotfix/release-7-3-0
updates from master
2 parents 950c1ba + d7e8316 commit 23c3b41

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11 files changed

+128
-23
lines changed

11 files changed

+128
-23
lines changed

‎QA/doqmtests.mpi‎

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -718,6 +718,24 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np udft_aoresp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np water/water_md
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let "myexit+=$?"
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./runtests.mpi.unix procs $np water/water_pme
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ethanol/ethanol_md
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let "myexit+=$?"
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./runtests.mpi.unix procs $np ethanol/ethanol_ti
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prep/aal
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prep/bpx
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prep/caa
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let "myexit+=$?"
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./runtests.mpi.unix procs $np prep/fsc
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let "myexit+=$?"
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./runtests.mpi.unix procs $np trypsin/trypsin_md
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let "myexit+=$?"
721739
echo 'The following tests require few processors but a lot of time'
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./runtests.mpi.unix procs $np ch4cl_zts
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let "myexit+=$?"

‎QA/runtests.mpi.unix‎

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -243,9 +243,11 @@ do
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md_test_run=0
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fi
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#MV
246-
246+
sync
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if [ ! -f $TESTDIR/$INPUTFILE ]; then
248-
echo failed: cannot access $TESTDIR/$INPUTFILE
248+
echo failed: cannot access $TESTDIR/$INPUTFILE
249+
echo directory content
250+
printf "$(ls -lrt $TESTDIR) \n"
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overall_status=1
250252
continue
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fi

‎QA/tests/ethanol/ethanol_ti.tst‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -2,29 +2,29 @@ Iteration = 0
22
Energy = 0.000E+00
33

44
Iteration = 0
5-
Energy = -8.957E+03
5+
Energy = -8.944E+03
66

77
Iteration = 0
8-
Energy = -8.961E+03
8+
Energy = -8.948E+03
99

1010
Iteration = 0
11-
Energy = -8.955E+03
11+
Energy = -8.942E+03
1212

1313
Iteration = 0
14-
Energy = -8.957E+03
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Energy = -8.942E+03
1515

1616
Iteration = 0
17-
Energy = -8.957E+03
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Energy = -8.945E+03
1818

1919
Iteration = 0
20-
Energy = -8.956E+03
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Energy = -8.942E+03
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2222
Iteration = 0
23-
Energy = -8.959E+03
23+
Energy = -8.946E+03
2424

2525
Iteration = 0
26-
Energy = -8.964E+03
26+
Energy = -8.951E+03
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2828
Iteration = 0
29-
Energy = -8.957E+03
29+
Energy = -8.943E+03
3030

‎src/fft/pfft1.0/pfft/wrkspc2.F‎

Lines changed: 2 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -56,17 +56,14 @@ SUBROUTINE WRKSPC2(JOB, N1, N2, n3,
5656
integer nelebk
5757
INTEGER NAPROC, ME, N1MAX, N2MAX, I
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INTEGER LSTCNT
59-
integer max
60-
INTEGER MXNPRC, MXMYND
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integer m2, mmax,nmax, iii, nele
62-
intrinsic max
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c
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EXTERNAL LSTCNT
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EXTERNAL MXNPRC, MXMYND
66-
*-----------------------------------------------------------------------
67-
c
63+
INTEGER MXNPRC, MXMYND
6864
NAPROC = MXNPRC()
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ME = MXMYND()
66+
7067
INFO = 0
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c
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c computes the large number of panels that is stored on map1(1:n3) and

‎src/fft/pfftwrap/iessl.F‎

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -7,12 +7,13 @@ INTEGER FUNCTION initESSL(icontext)
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#include "errquit.fh"
88
INTEGER icontext
99
integer nprow, npcol, myrow, mycol
10-
integer nnodes, nodeid, nproc, me
10+
#include "nwfft3d.fh"
11+
integer nproc, me
1112
integer icontext1, icontext2
1213
common /xparms/nprow,npcol,myrow,mycol
1314

14-
nproc = nnodes()
15-
me = nodeid()
15+
me = util_mpicommrank()
16+
nproc = util_mpicommsize()
1617
nprow = 1
1718
npcol = nproc
1819
c obtain system default and map to a row

‎src/fft/pfftwrap/nwfft3d.F‎

Lines changed: 9 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -68,8 +68,9 @@ SUBROUTINE nwfft3d(nd1,nd2,nd3,idir,
6868
c integer isize
6969
c parameter (isize=128*128*128)
7070
c integer iwork(isize)
71-
c double precision work(isize)
72-
integer nodeid,nnodes,me,nproc
71+
c double precision work(isize)
72+
#include "nwfft3d.fh"
73+
integer me,nproc
7374
#ifdef ESSLFFT
7475
data iESSL /0/
7576
save iESSL
@@ -82,8 +83,12 @@ SUBROUTINE nwfft3d(nd1,nd2,nd3,idir,
8283
data computedMap /0/
8384
save computedMap
8485
*
85-
me = nodeid()
86-
nproc = nnodes()
86+
me = util_mpicommrank()
87+
nproc = util_mpicommsize()
88+
if(nproc.eq.0) then
89+
write(0,*) ' error me nproc ',me,nproc
90+
call errquit(" error ",0,0)
91+
endif
8792
isign=idir
8893
if(isign.lt.-1) isign=-1
8994

‎src/fft/pfftwrap/nwfft3d.fh‎

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Original file line numberDiff line numberDiff line change
@@ -0,0 +1,3 @@
1+
integer util_mpicommsize,util_mpicommrank
2+
external util_mpicommsize,util_mpicommrank
3+

‎src/peigs_comm/mxsubs.F‎

Lines changed: 12 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -640,7 +640,13 @@ integer function mxmynd ()
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c 'env' vector all the time.
641641
c
642642
#include "mxsubs.h"
643+
#ifdef PEIGS
643644
mxmynd = me
645+
#else
646+
integer util_mpicommrank
647+
external util_mpicommrank
648+
mxmynd = util_mpicommrank()
649+
#endif
644650
return
645651
end
646652

@@ -650,7 +656,13 @@ integer function mxnprc ()
650656
c 'env' vector all the time.
651657
c
652658
#include "mxsubs.h"
659+
#ifdef PEIGS
653660
mxnprc = nproc
661+
#else
662+
external util_mpicommsize
663+
integer util_mpicommsize
664+
mxnprc = util_mpicommsize()
665+
#endif
654666
return
655667
end
656668
c

‎src/util/GNUmakefile‎

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Original file line numberDiff line numberDiff line change
@@ -194,6 +194,8 @@ endif
194194
banner.o util_print.o util_module_avail.o \
195195
util_version.o util_nwchem_version.o util_ga_version.o \
196196
util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o \
197+
utilc_mpic2f.o \
198+
util_mpic2f.o \
197199
mk_fit_xf.o \
198200
int_2c_ga.o \
199201
ma_solve.o \

‎src/util/util_mpic2f.F‎

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@@ -0,0 +1,42 @@
1+
C> \brief The Fortran interface routine to get the NWCHEM source
2+
C> directory
3+
C>
4+
C> In order to compile the source code location into the code we have
5+
C> to choose between two evils:
6+
C> - Either we struggle with the random Fortran line length limits
7+
C> (because they were such a disaster in Fortran77 compiler developers
8+
C> have kindly carried these over into Fortran90 and further :-(.
9+
C> - Or we have to generate the code is C and use to ISO_C_BINDING
10+
C> module to integrate this into Fortran.
11+
C> Either approach is a bit of a mess, so we encapsulate all the messing
12+
C> around in this routine. This routine then provides a straightforward
13+
C> interface that can simply be called from the Fortran code without
14+
C> having to pull any stunts.
15+
C>
16+
integer function util_mpicommrank()
17+
USE ISO_C_BINDING
18+
implicit none
19+
interface
20+
subroutine utilc_mpicommrank(rank) bind(C)
21+
use, intrinsic :: ISO_C_BINDING
22+
integer (C_INT) :: rank
23+
end subroutine
24+
end interface
25+
integer (C_INT) :: rank
26+
call utilc_mpicommrank(rank)
27+
util_mpicommrank=rank
28+
end
29+
integer function util_mpicommsize()
30+
USE ISO_C_BINDING
31+
implicit none
32+
interface
33+
subroutine utilc_mpicommsize(size) bind(C)
34+
use, intrinsic :: ISO_C_BINDING
35+
integer (C_INT) :: size
36+
end subroutine
37+
end interface
38+
integer (C_INT) :: size
39+
call utilc_mpicommsize(size)
40+
util_mpicommsize=size
41+
end
42+
c $Id$

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