Re: [Wien] error in elastic calculation
Dear Prof. Blaha Thank you very much for your reply . I actually have done a mistake (due to my lack of understanding) in the job files. My calculation is spin polarized and I had both x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I changed it and now my calculation is running (not finished yet, but going okay) Sorry for taking your time. Prasad On Monday, November 18, 2019, 2:02:32 a.m. CST, Peter Blaha wrote: 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 > 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 0.1 -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 00497F9E Unknown Unknown Unknown > lapw0 004BE08D Unknown Unknown Unknown > lapw0 00435B8E MAIN__ 452 lapw0.F > lapw0 00409E6E Unknown Unknown Unknown > libc.so.6 2AE5ACDC02E0 Unknown Unknown Unknown > lapw0 00409D6A 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 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -- Peter BLAHA, In
Re: [Wien] error in elastic calculation
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 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 0.1 -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 00497F9E Unknown Unknown Unknown lapw0 004BE08D Unknown Unknown Unknown lapw0 00435B8E MAIN__ 452 lapw0.F lapw0 00409E6E Unknown Unknown Unknown libc.so.6 2AE5ACDC02E0 Unknown Unknown Unknown lapw0 00409D6A 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in elastic calculation
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 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 0.1 -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 00497F9E Unknown Unknown Unknown lapw0 004BE08D Unknown Unknown Unknown lapw0 00435B8E MAIN__ 452 lapw0.F lapw0 00409E6E Unknown Unknown Unknown libc.so.6 2AE5ACDC02E0 Unknown Unknown Unknown lapw0 00409D6A 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
