Dear Abdulla and Quantum Espresso friends, It is great that you have sorted it out. However, to learn from this, please consider the following questions?
If you change -nk 4 to -nk 1, then how does QE run over 24 processors? or slightly differently phrased: Why did you use 24 processors and not 16 or 23 or any other number? I assumed that -np 24 means 24 processors. On 5 May 2020, at 09:42, Abdulla Bin Afif <[email protected]<mailto:[email protected]>> wrote: 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]<mailto:[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]<mailto:[email protected]>> Sent: Monday, May 4, 2020 1:05 PM To: Quantum ESPRESSO users Forum <[email protected]<mailto:[email protected]>>; Abdulla Bin Afif <[email protected]<mailto:[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]<mailto:[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]<mailto:[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 https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=02%7C01%7Cwillem.offermans%40vito.be%7Cbaa036ccb18b49140bba08d7f0c7ecd0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637242613776612040&sdata=MWiVAm9lC6q3m60rd6vPWtFvk4W7K84tEjg4evpgO9Y%3D&reserved=0";, in publications or presentations arising from this work. More details at https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=02%7C01%7Cwillem.offermans%40vito.be%7Cbaa036ccb18b49140bba08d7f0c7ecd0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637242613776612040&sdata=A9wOSa7l3dVRjkV1vFgR1YWgamUhf4Z4qtFrHNXPzrQ%3D&reserved=0 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. 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