[Wien] EFERMI OUT OF ENERGY RANGE
Dear respected wien2k user and Peter Blaha: When I used the setrmt and E(core)=-8.0, and set the number of k-point to 5, the scf converged without problem . But the E(p) in the .scf2 of the first Al have big difference(2) with that of the other Al. When the number of k-point is set to 25 while all the other parameters are the same, SCF stop at the first iteration because of ghostbands. So could you tell me what's the problems. Thanks in advance!! Best, Jinjun Ren 'l2main' - QTL-B.GT.15., Ghostbands, check scf files Energy to separate low and high energystates: -999.0 :NOE : NUMBER OF ELECTRONS = 224.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.37682 WFFIL(WFPRI, SUPWF) 5.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -7.24 0.001 STOP 1 10.30 0.000 CONT 1 1 -5.30 0.001 STOP 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -7.24 0.001 STOP 1 10.30 0.000 CONT 1 1 -5.30 0.001 STOP 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -7.24 0.001 STOP 1 10.30 0.000 CONT 1 1 -5.30 0.001 STOP 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -7.24 0.001 STOP 1 10.30 0.000 CONT 1 1 -5.30 0.001 STOP 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.0 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -11.0 2.0 131 emin/emax/nband #red :POS001: AT.NR. -1 POSITION = 0.0 0.51560 0.5 MULTIPLICITY = 2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.811621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.2502 0.5066 0.0452 0.0073 0.1494 0.1510 0.2062 0.0129 0.0047 0.0084 0.0096 0.0095 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0. 10.0. 10.0. 10.0. 10. Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi E-f-hi :EPH001: 0.2502 -0.72180.5066 -0.49320.0452 -0.51610.0073 -0.8072 QXX QXY QYY QZZ UP TO R :VZZ001: 0.86039-2.92001 0.79107-1.65146 1.250 :POS002: AT.NR. -2 POSITION = 0.25190 0.38380 0.27900 MULTIPLICITY = 4 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 8.040285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1000 5.8617 0.0652 0.0104 1.8286 2.0169 2.0163 0.0109 0.0079 0.0188 0.0126 0.0151 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0. 10.0. 10.0. 10.0. 10. Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi E-f-hi :EPH002: 2.1000 -6.71505.8617 -4.15060.0652 -0.47930.0104 -1.0796 QXX QXY QYY QZZ UP TO R :VZZ002:53.42415 1.08075 -26.83260 -26.59155 1.590
[Wien] Parallel Options
Dear Wien2k users,
We have compiled Wien2k_11.1 with the following parallel options
setenv USE_REMOTE 1
setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
The k-point parallel start up script is given by
#!/bin/bash
#
# RJ: Startup for Wien2k-kpoint parallel conforming with Grid Engine
# parallel environment interface
#
# usage: start_kpoint.sh pe_hostfile
#
PeHostfile2Wien2kMachineFile()
{
cat $1 | while read line; do
# echo $line
host=`echo $line|cut -f1 -d |cut -f1 -d.`
nslots=`echo $line|cut -f2 -d `
# add here code to map regular hostnames into IB hostnames
for ((i=0; i $nslots; i=i+1)); do
echo 1:i$host
done
done
echo 'granularity:1'
echo 'extrafine:1'
}
# useful to control parameters passed to us
echo $*
SLEEPTIME=5
RETRIES=10
me=`basename $0`
# test number of args
if [ $# -lt 1 ]; then
echo $me: got wrong number of arguments 2
exit 1
fi
# get arguments
pe_hostfile=$1
# ensure pe_hostfile is readable
if [ ! -r $pe_hostfile ]; then
echo $me: can't read $pe_hostfile 2
exit 1
fi
# create machine-file
# remove column with number of slots per queue
# mpi does not support them in this form
machines=$TMPDIR/machines.wien2k-kpoint
pwdir=`pwd`
PeHostfile2Wien2kMachineFile $pe_hostfile $machines
cat $machines
hostname
#scp $machines nx0:$pwdir/machines
The SGE job script is given by
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
#$ -pe kpoint 2-
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# use kpoint PE
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
# machines.wien2k-kpoint would be created by
# start_kpoint.sh PE script at $TMPDIR
echo Wien2k Machine file $TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
runsp_lapw -cc 0.0001 -ec 0.1 -in1ef -i 200 -p
Now, we have 12 processors in 1 node.
When we do
Qsub -pe kpoint 12 kpoint.sh
The script works
But when we do
Qsub -pe kpoint 16 kpoint.sh
It doesn't
Can anybody suggest what the problem is and if any changes in the job script
is required
Thanks in advance
Suddhasattwa
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[Wien] x xspec runtime error
It should not happen ! Which compiler are you using ? Again one of the very new ifort 12.1 versions ?? (See ifort bugs in previous emails) The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX)) allocate ( ENE(IEMAX)) allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Let me know if this fixes this problem. Am 07.09.2011 02:04, schrieb Gavin Abo: Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the 1 CONTINUE and goto 1 loop from line 170 and 180? forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770 Image PC Routine Line Source ... txspec 00423085 MAIN__ 176 txspec.f ... stop error txspec xspec.def ... *Lines from file txspec.f in SRC_txspec.f* Line 170: I=0 1 CONTINUE i=i+1 IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2 CONTINUE :Line 180 Thanks, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] indmc
Hi, All, How to generate case.indmc? Is it the the same as case.indm? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110907/b025d354/attachment.htm
[Wien] x xspec runtime error
Hi Dr. Blaha, It happened with composerxe-2011.3.174. I thought it was a ifort 12 bug too. However, it also happened with ifort 11.1 update 9. I have since went back to composerxe-2011.3.174. I found that it only happens if you compile with the -check bounds option. I guess with the -check bounds, it doesn't like the loop break from the READ statement. Just realized that is probably what the END 2 in the read statement does. So I can either compile without the -check bounds or add IF (i.GT.IEMAX) goto 2 after line 172 in txspec.f as shown: I=0 1 CONTINUE i=i+1 *IF (i.GT.IEMAX) goto 2 !Added line* IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2 CONTINUE Best Regards, Gavin On 9/7/2011 2:52 AM, Peter Blaha wrote: It should not happen ! Which compiler are you using ? Again one of the very new ifort 12.1 versions ?? (See ifort bugs in previous emails) The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX)) allocate ( ENE(IEMAX)) allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Let me know if this fixes this problem. Am 07.09.2011 02:04, schrieb Gavin Abo: Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the 1 CONTINUE and goto 1 loop from line 170 and 180? forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770 Image PC Routine Line Source ... txspec 00423085 MAIN__ 176 txspec.f ... stop error txspec xspec.def ... *Lines from file txspec.f in SRC_txspec.f* Line 170: I=0 1 CONTINUE i=i+1 IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2 CONTINUE :Line 180 Thanks, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110907/5d82b33b/attachment.htm
[Wien] EFERMI OUT OF ENERGY RANGE
This is almost certainly something that has been fixed in the current release. On Tue, Sep 6, 2011 at 6:46 PM, Jinjan Ren ren at uni-muenster.de wrote: Dear respected wien2k user and Peter Blaha: ? ? ?When I used the setrmt and E(core)=-8.0, and set the number of k-point ? ? ?to 5, the scf converged without problem . But the E(p) in the .scf2 of ? ? ?the first Al have big difference(2) with that of the other Al. ?When the ? ? ?number of k-point is set to 25 ?while all the other parameters are the ? ? ?same, SCF stop at the first iteration because of ?ghostbands. So could ? ? ?you tell me what's the problems. Thanks in advance!! Best, Jinjun Ren ?'l2main' - QTL-B.GT.15., Ghostbands, check scf files ? Energy to separate low and high energystates: -999.0 :NOE ?: NUMBER OF ELECTRONS ? ? ? ? ?= 224.000 :FER ?: F E R M I - ENERGY(TETRAH.M.)= ? 0.37682 WFFIL ? ? ? ?(WFPRI, SUPWF) ?5.50 ? ? ? 10 ? ?4 (R-MT*K-MAX; MAX L IN WF, V-NMT ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?0 ? -7.24 ? ? ?0.001 STOP 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -5.30 ? ? ?0.001 STOP 1 ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?0 ? -7.24 ? ? ?0.001 STOP 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -5.30 ? ? ?0.001 STOP 1 ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?0 ? -7.24 ? ? ?0.001 STOP 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -5.30 ? ? ?0.001 STOP 1 ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?0 ? -7.24 ? ? ?0.001 STOP 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -5.30 ? ? ?0.001 STOP 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0 ? -1.0 ? ? ? 0.002 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? ?0.30 ? ? ?0.000 CONT 1 K-VECTORS FROM UNIT:4 ?-11.0 ? ? ? 2.0 ? 131 ? emin/emax/nband #red :POS001: AT.NR. ?-1 POSITION = 0.0 0.51560 0.5 ?MULTIPLICITY = ?2 ? ? ? LMMAX 28 ? ? ? LM= ? 0 0 ?1 1 -1 1 ?2 0 ?2 2 -2 2 ?3 1 -3 1 ?3 3 -3 3 ?4 0 ?4 2 -4 2 ? ? ? 4 4 -4 4 ?5 1 -5 1 ? ? ? ? 5 3 -5 3 ?5 5 -5 5 ?6 0 ?6 2 -6 2 ?6 4 -6 4 ?6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE ? 1 = ? ? 0.811621 :PCS001: PARTIAL CHARGES SPHERE = ?1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.2502 0.5066 0.0452 0.0073 0.1494 0.1510 0.2062 0.0129 0.0047 0.0084 0.0096 0.0095 ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low :EPL001: ?0. 10. ? ?0. 10. ? ?0. 10. ? ?0. 10. ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi :EPH001: ?0.2502 -0.7218 ? ?0.5066 -0.4932 ? ?0.0452 -0.5161 ? ?0.0073 -0.8072 ? ? ? ? ? ? ? ? ? ? ?QXX ? ? ? ? QXY ? ? ? ? QYY ? ? ? ? QZZ ? ? ? UP TO R :VZZ001: ? ? ? ? ? ? 0.86039 ? ?-2.92001 ? ? 0.79107 ? ?-1.65146 ? ? ? 1.250 :POS002: AT.NR. ?-2 POSITION = 0.25190 0.38380 0.27900 ?MULTIPLICITY = ?4 ? ? ? LMMAX 49 ? ? ? LM= ? 0 0 ?1 0 ?1 1 -1 1 ?2 0 ?2 1 -2 1 ?2 2 -2 2 ?3 0 ?3 1 -3 1 ?3 2 ? ? ? -3 2 ?3 3 -3 3 ?4 0 ? ? ? ? 4 1 -4 1 ?4 2 -4 2 ?4 3 -4 3 ?4 4 -4 4 ?5 0 ?5 1 -5 1 ?5 2 -5 2 ?5 3 ? ? ? ? -5 3 ?5 4 -5 4 ?5 5 ? ? ? ?-5 5 ?6 0 ?6 1 -6 1 ?6 2 -6 2 ?6 3 -6 3 ?6 4 -6 4 ?6 5 -6 5 ?6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE ? 2 = ? ? 8.040285 :PCS002: PARTIAL CHARGES SPHERE = ?2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1000 5.8617 0.0652 0.0104 1.8286 2.0169 2.0163 0.0109 0.0079 0.0188 0.0126 0.0151 ? ? ? ?Q-s-low E-s-low ? Q-p-low E-p-low ? Q-d-low E-d-low ? Q-f-low E-f-low :EPL002: ?0. 10. ? ?0. 10. ? ?0. 10. ? ?0. 10. ? ? ? ?Q-s-hi ?E-s-hi ? ?Q-p-hi ?E-p-hi ? ?Q-d-hi ?E-d-hi ? ?Q-f-hi ?E-f-hi :EPH002: ?2.1000
[Wien] Parallel Options
Personally I think the script mpiutil is a bit more flexible (at the
bottom of http://www.wien2k.at/reg_user/unsupported/) and will cure
your problems, although I am a bit biased.
2011/9/7 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in:
Dear Wien2k users,
We have compiled Wien2k_11.1 with the following parallel options
setenv USE_REMOTE 1
setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
The k-point parallel start up script is given by
#!/bin/bash
#
# RJ: Startup for Wien2k-kpoint parallel conforming with Grid Engine
# parallel environment interface
#
# usage: start_kpoint.sh pe_hostfile
#
PeHostfile2Wien2kMachineFile()
{
?? cat $1 | while read line; do
? # echo $line
? host=`echo $line|cut -f1 -d |cut -f1 -d.`
? nslots=`echo $line|cut -f2 -d `
? # add here code to map regular hostnames into IB hostnames
? for ((i=0; i $nslots; i=i+1)); do
? echo 1:i$host
? done
?? done
?? echo 'granularity:1'
?? echo 'extrafine:1'
}
# useful to control parameters passed to us
echo $*
SLEEPTIME=5
RETRIES=10
me=`basename $0`
# test number of args
if [ $# -lt 1 ]; then
?? echo $me: got wrong number of arguments 2
?? exit 1
fi
# get arguments
pe_hostfile=$1
# ensure pe_hostfile is readable
if [ ! -r $pe_hostfile ]; then
?? echo $me: can't read $pe_hostfile 2
?? exit 1
fi
# create machine-file
# remove column with number of slots per queue
# mpi does not support them in this form
machines=$TMPDIR/machines.wien2k-kpoint
pwdir=`pwd`
PeHostfile2Wien2kMachineFile $pe_hostfile $machines
cat $machines
hostname
#scp $machines nx0:$pwdir/machines
The SGE job script is given by
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
#$ -pe kpoint 2-
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# use kpoint PE
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
# machines.wien2k-kpoint would be created by
# start_kpoint.sh PE script at $TMPDIR
echo Wien2k Machine file $TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
runsp_lapw -cc 0.0001 -ec 0.1 -in1ef -i 200 ?p
Now, we have 12 processors in 1 node.
When we do
Qsub ?pe kpoint 12 kpoint.sh
The script works
But when we do
Qsub ?pe kpoint 16 kpoint.sh
It doesn?t
Can anybody suggest what the problem is and if any changes in the job script
is required
Thanks in advance
Suddhasattwa
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi
