Dear community. I've been utilizing WIEN for a little while now and have spent considerable time trying to get the code to work on the Ohio Super Computing Center's ( PBS queue system) Oakley Cluster. If I submit the script for k-point parallelization lapw2 to crashes. If I submit the script for mpi parallelization, either I get an error in lapw0, or lapw0 hangs indefinitely. It is worth mentioning that OSC utilizes MVAPICH2 which is an OSU creation derived from MPICH
************************************** [osu6811@oakley02 ti-c-24]$ module avail mvapich ---------------------------------------- /usr/local/share/lmodfiles/intel-12.1 ----------------------------------------- mvapich2/1.7 (default) mvapich2/1.9 mvapich2/1.9a2-profiling mvapich2/1.7-r5140 mvapich2/1.9-profiling mvapich2/1.9b mvapich2/1.7-r5140-hwloc mvapich2/1.9a mvapich2/1.9b-profiling mvapich2/1.8-r5668 mvapich2/1.9a2 mvapich2/1.9rc1 mvapich2/1.8.1 mvapich2/1.9a2-dbg ---------------------------------------- /usr/local/share/lmodfiles/modulefiles ---------------------------------------- hpctoolkit/5.3.2-r3950-mvapich2-1.7 hpctoolkit/5.3.2-r3950-mvapich2-1.9 (default) hpctoolkit/5.3.2-r3950-mvapich2-1.8 ************************************** This will be a relatively long email as I attempted to be thorough. I have attached my I have run serial jobs that give reasonable results. below is my script for k-point parallel jobs ** Attached ** example .machines file generated by kp.pbs ** Attached ** 47 k points in case.klist and 47 cores in the .machines file. The lapw0 and lapw1_1 - lapw1_47 error files are all empty. ************************************** [osu6811@oakley02 ti-c-24]$ cat lapw2.error Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' - filename: ti-c-24.energy_11 ** testerror: Error in Parallel LAPW2 [osu6811@oakley02 ti-c-24]$ ************************************** not only is case.energy_11 missing, but so is case.energy12 and every 12th case.energy file after those (11/12/23/24/35/36/47 are all missing.) contents of a case.dayfile ** Attached ** Interesting to note this line: running lapw0 in single mode Apparently lapw0 is not run in parallel and we may own the successful termination of lapw0 to that fact. Information on the login node ************************************** [osu6811@oakley01 ~]$ lsb_release -a LSB Version: :core-4.0-amd64:core-4.0-noarch:graphics-4.0-amd64:graphics-4.0-noarch:printing-4.0-amd64:printing-4.0-noarch Distributor ID: RedHatEnterpriseServer Description: Red Hat Enterprise Linux Server release 6.3 (Santiago) Release: 6.3 Codename: Santiago [osu6811@oakley01 ~]$ uname -a Linux oakley01.osc.edu<http://oakley01.osc.edu> 2.6.32-220.7.1.el6.x86_64 #1 SMP Fri Feb 10 15:22:22 EST 2012 x86_64 x86_64 x86_64 GNU/Linux [osu6811@oakley01 ~]$ cat /proc/version Linux version 2.6.32-220.7.1.el6.x86_64 (mockbu...@x86-002.build.bos.redhat.com<mailto:mockbu...@x86-002.build.bos.redhat.com>) (gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC) ) #1 SMP Fri Feb 10 15:22:22 EST 2012 [osu6811@oakley01 ~]$ ifort -v ifort version 12.1.4 [osu6811@oakley01 ~]$ gcc -v Using built-in specs. Target: x86_64-redhat-linux Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre --enable-libgcj-multifile --enable-java-maintainer-mode --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 --build=x86_64-redhat-linux Thread model: posix gcc version 4.4.6 20120305 (Red Hat 4.4.6-4) (GCC) [osu6811@oakley01 ~]$ ************************************** I am running WIEN2k version 12.1 My .bash_profile ************************************** [osu6811@oakley02 ~]$ cat .bash_profile [ -f .bashrc ] && source .bashrc [osu6811@oakley02 ~]$ ************************************** I have attached my .bashrc Thank you for taking the time. I apologize in advance for the bulk of this email. Appreciatively, Robert Nichol
kp.pbs
Description: kp.pbs
ti-c-24.dayfile
Description: ti-c-24.dayfile
. /etc/bashrc
alias ls="ls -F --color"
alias trsh="mv -t ~/.trash/"
module load mkl
module load mvapich2
module load fftw3
#------------------------------------------------------------------------
# this is for XCRYSDEN 1.5.53; added by XCRYSDEN installation on
# Sun Jan 6 21:31:29 EST 2013
#------------------------------------------------------------------------
XCRYSDEN_TOPDIR=/nfs/12/osu6811/XCrySDen-1.5.25-bin-semishared
XCRYSDEN_SCRATCH=/nfs/12/osu6811/xcrys_tmp
export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"
# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /nfs/12/osu6811/lapw"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.....
export EDITOR="vim"
export SCRATCH=./
export WIENROOT=/nfs/12/osu6811/WIENROOT
export W2WEB_CASE_BASEDIR=/nfs/12/osu6811/lapw
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=evince
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------
# added by WIEN2k: END
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