Hi Michal and QE friends, Thanks for the helpful suggestions , the advice worked.
When the nk (last second line) was changed from 4 to 1 in the submit script, the SCF calculations were executed. I guess this was the way to change the npool. ///////////////////////////////////////////////////////// #!/bin/bash #SBATCH --partition=CPUQ #SBATCH --account=iv-mtp #SBATCH --time=99:00:00 #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --mem=48000 #SBATCH --job-name="hello_test" #SBATCH --output=job_%j.out #SBATCH --error=job_%j.err #SBATCH [email protected] #SBATCH --mail-type=NONE echo "The working directory is $SLURM_SUBMIT_DIR" echo "Running QE with: $cmd on $SLURM_JOB_NODELIST in directory "`pwd` pwscf=/share/apps/software/QuantumESPRESSO/6.4.1-intel-2019a/bin/pw.x input=TMA.pw.in cd $SLURM_SUBMIT_DIR echo "Job started at "`date` mpiexec -np 24 $pwscf -nk 1 < $input > $SLURM_SUBMIT_DIR/TMA.pw.out echo "Job finished at "`date` //////////////////////////////////////////////////////////////////////////////////////////////////// Thanks and Regards, Abdulla >-----Original Message----- >From: Michal Krompiec <[email protected]> >Sent: Monday, May 4, 2020 1:05 PM >To: Quantum ESPRESSO users Forum <[email protected]>; >Abdulla Bin Afif <[email protected]> >Subject: Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine >divide_et_impera (1): > >Dear Abdulla, >No need to run on 1 processor. The error is caused by the fact that the >number of k-points (1) is not divisible by the number of MPI pools >(4 in your case). Run with -npool 1 instead of -npool 4. >Best, >Michal Krompiec >Merck KGaA > >On Mon, 4 May 2020 at 11:59, Offermans Willem <[email protected]> >wrote: >> >> Dear Abdulla and Quantum Espresso friend, >> >> From the error message you showed I got the impression that there is >> something wrong in the way you run mpi. If you run parallel along kpoints >(111), then some nodes will be workless. >> >> Run on 1 processor (not parallel) and the error message might disappear. >> >> If I recall correctly, you can also run in parallel along the bands. That >> might >be an alternative, if you insist on running in parallel. >> >> >> >> > On 3 May 2020, at 23:21, Abdulla Bin Afif <[email protected]> >wrote: >> > >> > Hi QE community members, >> > >> > >> > When I conduct scf calculation on an organometallic TMA >(trimethylaluminium), it shows an error. >> > >> > For molecules we consider Kpoints 11100, with this its gives the below >error and when the Kpoints are changed to 33300 there is no error, I am not >sure why it’s not working with 111000. >> > >> > I have a considered TMA compound inside a unit cell of 15A. >> > >> > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > Error in routine divide_et_impera (1): >> > some nodes have no k-points >> > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%%%%%%%%%%%%%%%%%% >> > %%%%%%%%%% >> > &CONTROL >> > calculation = 'scf', >> > outdir = '.', >> > prefix = 'calc', >> > pseudo_dir = '.', >> > tprnfor = .true., >> > tstress = .true., >> > / >> > &SYSTEM >> > degauss = 0.00734986475817d0, >> > ecutrho = 367.493237909d0, >> > ecutwfc = 36.7493237909d0, >> > ibrav=1, >> > celldm(1)=28.3459, >> > nat = 13, >> > ntyp = 3, >> > occupations = 'smearing', >> > smearing = 'cold', >> > input_dft='PBE', >> > / >> > &ELECTRONS >> > diagonalization='david', >> > conv_thr=7.34986475817e-07, >> > mixing_mode='plain', >> > electron_maxstep=100, >> > mixing_beta=0.7d0, >> > / >> > ATOMIC_SPECIES >> > Al 26.98154 Al.UPF, >> > C 12.011 C.UPF, >> > H 1.00794 H.UPF, >> > ATOMIC_POSITIONS {crystal} >> > Al 0.5344800000 0.5466800000 0.5342700000 >> > C 0.4242100000 0.6103500000 0.5344500000 >> > C 0.6447600000 0.6103500000 0.5344500000 >> > C 0.5344800000 0.4193500000 0.5344500000 >> > H 0.4032300000 0.6226500000 0.4659700000 >> > H 0.3735600000 0.5709800000 0.5685900000 >> > H 0.4329000000 0.6737500000 0.5688800000 >> > H 0.6657400000 0.6222700000 0.6029900000 >> > H 0.6954000000 0.5711800000 0.5000900000 >> > H 0.6360700000 0.6739400000 0.5003700000 >> > H 0.5343200000 0.3950300000 0.4659700000 >> > H 0.5939000000 0.3951800000 0.5685900000 >> > H 0.4752400000 0.3951800000 0.5688800000 >> > K_POINTS (automatic) >> > 1 1 1 0 0 0 >> > >> > >> > Output >> > >> > This program is part of the open-source Quantum ESPRESSO suite >> > for quantum simulation of materials; please cite >> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); >> > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); >> > URL http://www.quantum-espresso.org";, >> > in publications or presentations arising from this work. More details >> > at >> > http://www.quantum-espresso.org/quote >> > >> > Parallel version (MPI & OpenMP), running on 24 processor cores >> > Number of MPI processes: 24 >> > Threads/MPI process: 1 >> > >> > MPI processes distributed on 1 nodes >> > K-points division: npool = 4 >> > R & G space division: proc/nbgrp/npool/nimage = 6 >> > Waiting for input... >> > Reading input from standard input >> > >> > Current dimensions of program PWSCF are: >> > Max number of different atomic species (ntypx) = 10 >> > Max number of k-points (npk) = 40000 >> > Max angular momentum in pseudopotentials (lmaxx) = 3 >> > >> > IMPORTANT: XC functional enforced from input : >> > Exchange-correlation = PBE ( 1 4 3 4 0 0) >> > Using LIBXC version = 4 3 4 >> > Any further DFT definition will be discarded >> > Please, verify this is what you really want >> > >> > >> > Subspace diagonalization in iterative solution of the eigenvalue >problem: >> > a serial algorithm will be used >> > >> > >> > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > Error in routine divide_et_impera (1): >> > some nodes have no k-points >> > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%%%%%%%%%%%%%%%%%%%%% >> > %%%%%%%%%% >> > >> > stopping ... >> > >> > >> > Thanks and Regards, >> > >> > Abdulla Bin Afif >> > Ph.D. Candidate >> > Norwegian University of Science and Technology (NTNU) MTP - >> > Department of Mechanical and Industrial Engineering Richard >> > Birkelandsvei 2b >> > NO-7491 Trondheim. Norway >> > >> > Email: [email protected] >> > Mobil: +47 41348358 >> > >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX >> > (https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fww >> > w.max-centre.eu%2Fquantum- >espresso&data=02%7C01%7Cwillem.offerma >> > >ns%40vito.be%7Cf05a0306fbdc4d8971c408d7efa81b0a%7C9e2777ed82374ab9 >92 >> > >782c144d6f6da3%7C0%7C0%7C637241377603324058&sdata=7BHR3eY2a >9gzlV >> > 8EYWGj%2FA8AG5ueLB0hU5wmbi1yOxc%3D&reserved=0) >> > users mailing list [email protected] >> > https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fli >> > sts.quantum- >espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C >> > >01%7Cwillem.offermans%40vito.be%7Cf05a0306fbdc4d8971c408d7efa81b0a% >7 >> > >C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637241377603324058& >amp;s >> > >data=jOZq%2BJz9x4pojweKZaTHrMdgRp9tevdCyy5crCfHDrg%3D&reserve >d=0 >> >> VITO Disclaimer: http://www.vito.be/e-maildisclaimer >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
