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[交流] GAMESS最新安裝通過(guò)

GAMESS最新安裝通過(guò)－－不知有沒(méi)有遺漏，測(cè)試結(jié)果有些問(wèn)題，請(qǐng)高手指點(diǎn)，謝謝

CODE:

.........

.o zheev.o zmatrx.o

Choices for some optional plug-in codes are

   Using qmmm.o, Tinker/SIMOMM code is not linked.

   Using vbdum.o, neither VB program is linked.

   Using neostb.o, Nuclear Electron Orbital code is not linked.

Message passing libraries are ../ddi/libddi.a -L/home/u06/lammps/mpich2/lib -lmpich -lrt -lpthread

Other libraries to be searched are /home/u06/lammps/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.a /home/u06/lammps/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_sequential.a /home/u06/lammps/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.a

Linker messages (if any) follow...

The linking of GAMESS to binary gamess.00.x was successful.

0.285u 0.192s 0:04.00 11.7%     0+0k 0+0io 8pf+0w

這些怎么沒(méi)有加入

CODE:

Choices for some optional plug-in codes are

   Using qmmm.o, Tinker/SIMOMM code is not linked.

   Using vbdum.o, neither VB program is linked.

   Using neostb.o, Nuclear Electron Orbital code is not linked.

測(cè)試結(jié)果

CODE:

[u06@pc07 gamess]$ mpirun -np 2 ./gamess.00.x 

 YOU MUST ASSIGN GENERIC NAME INPUT WITH A SETENV.

 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Sep 26 19:38:07 2011

 STEP CPU TIME =     0.00 TOTAL CPU TIME =        0.0 (    0.0 MIN)

 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.00%

 DDI Process 0: error code 911

application called MPI_Abort(MPI_COMM_WORLD, 911) - process 0

rank 0 in job 46  pc07_50155   caused collective abort of all ranks

  exit status of rank 0: return code 143

測(cè)試結(jié)果－－ DDI Process 0: error code 911 ，不知何故

CODE:

[u06@pc07 GAMESS]$ mpirun -np 2 gamess.00.x >exam01 

 DDI Process 0: error code 911

application called MPI_Abort(MPI_COMM_WORLD, 911) - process 0

[u06@pc07 GAMESS]$

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1樓 2011-09-26 20:00:17

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引用回帖:

2樓: Originally posted by snoopyzhao at 2011-09-28 12:42:24:
哦，一段時(shí)間沒(méi)有關(guān)注，現(xiàn)在 GAMESS 的并行改用 MPI 了嗎？

我安裝時(shí)選的的mpi而非sockets,編譯compddi 沒(méi)有得到ddikick.x,得到的是libddi.a。我看了compddi ，里面提示好像只有sockets才得到ddikick.x，而rungms里面需要ddikick.x，程序執(zhí)行時(shí)出現(xiàn)ddikick.x找不到。不知怎么回事？請(qǐng)高手指點(diǎn)一下

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3樓2011-09-28 15:56:31

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xiaowu787(金幣+1):謝謝參與

哦，一段時(shí)間沒(méi)有關(guān)注，現(xiàn)在 GAMESS 的并行改用 MPI 了嗎？

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2樓2011-09-28 12:42:24

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編譯程序時(shí)用的MPICH2，rungms里面的內(nèi)容修改搞的不是很明白，請(qǐng)高手指點(diǎn)一下�？纯茨男┑胤叫枰薷模瑀ungms里默認(rèn)的是Intel MPI

rungms:
      Here we use two constant node names, compute-0-0 and compute-0-1,
      each of which is assumed to be SMP (ours are 8-ways):

      Each user must set up a file named ~/.mpd.conf containing
      a single line: "secretword=GiantsOverDodgers" which is
      set to user-only access permissions "chmod 600 ~/.mpd.conf".
      The secret word shouldn't be a login password, but can be
      anything you like: "secretword=VikingsOverPackers" is just
      as good.

if ($TARGET == mpi) then
#
#    Run outside of the batch schedular Sun Grid Engine (SGE)
#    by faking SGE's host assignment file: $TMPDIR/machines.
#    This script can be executed interactively on the first
#    compute node mentioned in this fake 'machines' file.
set TMPDIR=$SCR
#             perhaps SGE would assign us two node names...
echo "compute-0-1"  > $TMPDIR/machines
echo "compute-0-2" >> $TMPDIR/machines
#             or if you want to use these four nodes...
#--echo "compute-0-0"  > $TMPDIR/machines
#--echo "compute-0-1" >> $TMPDIR/machines
#--echo "compute-0-2" >> $TMPDIR/machines
#--echo "compute-0-3" >> $TMPDIR/machines
#
#    besides the usual three arguments to 'rungms' (see top),
#    we'll pass in a "processers per node" value.  This could
#    be a value from 1 to 8 on our 8-way nodes.
set PPN=$4
#
#  Allow for compute process and data servers (one pair per core)
#
@ NPROCS = $NCPUS + $NCPUS
#
#  MPICH2 kick-off is guided by two disk files (A and B).
#
#  A. build HOSTFILE, saying which nodes will be in our MPI ring
#
setenv HOSTFILE $SCR/$JOB.nodes.mpd
if (-e $HOSTFILE) rm $HOSTFILE
touch $HOSTFILE
#
if ($NCPUS == 1) then
         # Serial run must be on this node itself!
   echo `hostname` >> $HOSTFILE
   set NNODES=1
else
         # Parallel run gets node names from SGE's assigned list,
         # which is given to us in a disk file $TMPDIR/machines.
   uniq $TMPDIR/machines $HOSTFILE
   set NNODES=`wc -l $HOSTFILE`
   set NNODES=$NNODES[1]
endif
#          uncomment these if you are still setting up...
#--echo '------------'
#--echo HOSTFILE $HOSTFILE contains
#--cat $HOSTFILE
#--echo '------------'
#
#  B. the next file forces explicit "which process on what node" rules.
#
setenv PROCFILE $SCR/$JOB.processes.mpd
if (-e $PROCFILE) rm $PROCFILE
touch $PROCFILE
#
if ($NCPUS == 1) then
   @ NPROCS = 2
   echo "-n $NPROCS -host `hostname` /home/mike/gamess/gamess.$VERNO.x" >> $PROCFILE
else
   @ NPROCS = $NCPUS + $NCPUS
   if ($PPN == 0) then
         # when our SGE is just asked to assign so many cores from one
         # node, PPN=0, we are launching compute processes and data
         # servers within our own node...simple.
      echo "-n $NPROCS -host `hostname` /home/mike/gamess/gamess.$VERNO.x" >> $PROCFILE
   else
         # when our SGE is asked to reserve entire nodes, 1<=PPN<=8,
         # the $TMPDIR/machines contains the assigned node names
         # once and only once.  We want PPN compute processes on
         # each node, and of course, PPN data servers on each.
         # Although DDI itself can assign c.p. and d.s. to the
         # hosts in any order, the GDDI logic below wants to have
         # all c.p. names before any d.s. names in the $HOSTFILE.
         #
         # thus, lay down a list of c.p.
      @ PPN2 = $PPN + $PPN
      @ n=1
      while ($n <= $NNODES)
         set host=`sed -n -e "$n p" $HOSTFILE`
         set host=$host[1]
         echo "-n $PPN2 -host $host /home/mike/gamess/gamess.$VERNO.x" >> $PROCFILE
         @ n++
      end    endif
endif
#          uncomment these if you are still setting up...
#--echo PROCFILE $PROCFILE contains
#--cat $PROCFILE
#--echo '------------'
#
echo "MPICH2 will be running GAMESS on $NNODES nodes."
echo "The binary to be kicked off by 'mpiexec' is gamess.$VERNO.x"
echo "MPICH2 will run $NCPUS compute processes and $NCPUS data servers."
if ($PPN > 0) echo "MPICH2 will be running $PPN of each process per node."
#
#  Next sets up MKL usage
setenv LD_LIBRARY_PATH /opt/intel/mkl/10.0.3.020/lib/em64t
#  force old MKL versions (version 9 and older) to run single threaded
setenv MKL_SERIAL YES
#
setenv LD_LIBRARY_PATH /opt/mpich2/gnu/lib:$LD_LIBRARY_PATH
set path=(/opt/mpich2/gnu/bin $path)
#
echo The scratch disk space on each node is $SCR
chdir $SCR
#
#  Now, at last, we can actually launch the processes, in 3 steps.
#  a) bring up a 'ring' of MPI demons
#
set echo
mpdboot --rsh=ssh -n $NNODES -f $HOSTFILE
#
#  b) kick off the compute processes and the data servers
#
mpiexec -configfile $PROCFILE < /dev/null
#
#  c) shut down the 'ring' of MPI demons
#
mpdallexit
unset echo
#
# HOSTFILE is passed to the file erasing step below
rm -f $PROCFILE
endif

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4樓2011-09-29 09:20:52

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xiaowu787

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請(qǐng)指導(dǎo)一下，rungms關(guān)于mpi的修改，謝謝�。� 實(shí)驗(yàn)室的mpd一直在正常運(yùn)行了，不需要再啟動(dòng)mpd進(jìn)程了，實(shí)在不知這里該如何修改

[u06@pc07 tests]$ ../rungms exam01.inp
----- GAMESS execution script -----
This job is running on host pc07
under operating system Linux at 2011年 09月 29日星期四 10:50:47 CST
Available scratch disk space (Kbyte units) at beginning of the job is
文件系統(tǒng)             1K-塊       已用    可用已用% 掛載點(diǎn)
store:/data       2536545984 1253686304 1154010560  53% /home
cp exam01.inp /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.F05
unset echo
setenv ERICFMT /home/u06/lammps/gamess/GAMESS/gamess/u06/ericfmt.dat
setenv MCPPATH /home/u06/lammps/gamess/GAMESS/gamess/u06/mcpdata
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
.......

setenv GMCDIN /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.F97
setenv GMC2SZ /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.F98
setenv GMCCCS /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.F99
unset echo
Intel MPI (iMPI) will be running GAMESS on 1 nodes.
The binary to be kicked off by 'mpiexec' is gamess.00.x
iMPI will run 1 compute processes and 1 data servers.
The scratch disk space on each node is /home/u06/lammps/gamess/GAMESS/gamess/u06
/home/u06/lammps/mpich2/bin/mpdroot: open failed for root's mpd conf filempiexec_pc07 (__init__ 1208): forked process failed; status=255
----- accounting info -----
Files used on the master node pc07 were:
-rw-r--r-- 1 u06 usbfs 1136 09-29 10:20 /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.F05
-rw-r--r-- 1 u06 usbfs 5 09-29 10:20 /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.nodes.mpd
-rw-r--r-- 1 u06 usbfs 66 09-29 10:20 /home/u06/lammps/gamess/GAMESS/gamess/u06/exam01.processes.mpd
2011年 09月 29日星期四 10:50:49 CST
0.204u 0.084s 0:01.71 16.3%    0+0k 0+0io 18pf+0w
[u06@pc07 tests]$

[ Last edited by xiaowu787 on 2011-9-29 at 10:20 ]

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5樓2011-09-29 10:16:42

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