We can only "guess".
You calculations gave the first error in a dstart step.
What says dstart.error
It looks as if you do not have a full initialization in these
directories. And remember, dstart needs not only *in* files, but also
case.rsp/up/dn from x lstart
On 11/15/19 4:18 PM, prasad jayasena wrote:
Dear wien2k developers and users
I am not sure whether there is another forum or place to send my
previous question regarding elastic property module comes with wien2k
module. I really appreciate if someone can reply to my previous post
regarding the issue in running rhomb.job etc.
Thank you and kindly expecting your support.
Prasad
On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena
<[email protected]> wrote:
Dear users
I need to calculate elastic constants of a cubic material. I tried to
use the instruction given in the wien2k user guide and could create
elastic, rhomb, tetra and eos directories successfully ( init_elast and
elast_setup). But I am unable to run any of the other job scripts
rhomb.job, tetra.job etc.
My system is spin polarized. So This is how I tried it.
#!/bin/tcsh
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=25
#SBATCH --mem-per-cpu=30G
#SBATCH --time=00-04:00
module load wien2k-18.2
echo "NTASKS = $SLURM_NTASKS"
setenv SCRATCH /scratch/CASE_1/elast
#Modify this script according to your needs
set flist = `ls rhomb_*.struct | cut -c 1-11`
cd ./rhomb
foreach i ($flist)
echo $i
cp ../$i.struct ./rhomb.struct
x_lapw dstart -p
x_lapw dstart -up -p
x_lapw dstart -dn -p
cp ../result/$i.clmsum ./rhomb.clmsum
cp ../result/$i.clmup ./rhomb.clmup
cp ../result/$i.clmdn ./rhomb.clmdn
runsp_lapw -p -ec 0.00001 -cc 0.0001
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
#echo $i >> error
#x lapw2 -p -qtl | & tee -a error
#x tetra
#mv rhomb.outputt $i.outputt
#mv rhomb.qtl $i.qtl
#mv rhomb.dos1 $i.dos1
#mv rhomb.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end
The error I am getting is :
Loading module: Wien2k - Version 18.2 - Released 17. July 2018.
NTASKS = 32
rhomb___0.0
running dstart in single mode
DSTART - Error
** dstart crashed!
cat: No match.
0.058u 0.060s 0:00.17 64.7% 0+0k 60832+48io 226pf+0w
error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c
dstart.def failed
running dstart in single mode
DSTART - Error
** dstart crashed!
cat: No match.
0.057u 0.054s 0:00.17 58.8% 0+0k 60816+40io 226pf+0w
error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up
-c updstart.def failed
running dstart in single mode
DSTART - Error
** dstart crashed!
cat: No match.
0.055u 0.063s 0:00.17 64.7% 0+0k 60816+40io 226pf+0w
error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn
-c dndstart.def failed
cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory
forrtl: severe (24): end-of-file during read, unit 8, file
/scratch/CASE_1/elast/rhomb/rhomb.clmsum
Image PC Routine Line Source
lapw0 0000000000497F9E Unknown Unknown Unknown
lapw0 00000000004BE08D Unknown Unknown Unknown
lapw0 0000000000435B8E MAIN__ 452 lapw0.F
lapw0 0000000000409E6E Unknown Unknown Unknown
libc.so.6 00002AE5ACDC02E0 Unknown Unknown Unknown
lapw0 0000000000409D6A Unknown Unknown Unknown
grep: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error
ERROR status in rhomb___0.0
Can someone please show me the error in the script?
Thank you
Prasad
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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