It is unlikely (to say the least) that this is a problem with PWSCF. There is mostly a problem with the batch queuing system on this machine. Try looking at the man page for PBS.
On 11/2/07, Tengfei Luo <luotengf at msu.edu> wrote: > > Dear All: > I use to run pw.x with mpi with no problem. However, I recently keep > getting the "ncpus exceed limit" message. Our system is a SGI Altix 3700 > with mpi. > > I used the following pbs file to submit my job: > #!/bin/sh > #PBS -l ncpus=4,walltime=1:00:00,mem=8gb > #PBS -M luotengf at msu.edu > #PBS -m abe > #PBS -N GaAs_pw > #PBS -p 500 > #PBS -r n > cd ~/espresso-3.2.2/calculation/SAM > mpirun -np 4 ~/espresso-3.2.2/bin/pw.x -npool 1 < input.in > output.out > > I wonder if this is a problem with the system or a problem of the grogram > or a problem with my input setting. > > Here is my input file: > &control > calculation = 'scf' > restart_mode='restart', > wf_collect=.true. > prefix='GaAs', > tstress = .true. > tprnfor = .true. > pseudo_dir = '/mnt/home/luotengf/espresso-3.2.2/pseudo/', > outdir='/mnt/home/luotengf/espresso-3.2.2/calculation/SAM/Temp' > / > &system > ibrav=1,celldm(1)=21.3664, > nat=64,ntyp=2,ecutwfc =18.0, > / > &electrons > diagonalization='cg' > mixing_mode = 'plain' > mixing_beta = 0.4 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Ga 69.723 Ga.pz-bhs.UPF > As 74.92160 As.pz-bhs.UPF > ATOMIC_POSITIONS (angstrom) > Ga 2.82664990425110 5.65329980850220 2.82664990425110 > Ga 5.65329980850220 2.82664990425110 2.82664990425110 > Ga 2.82664990425110 2.82664990425110 0.00000000000000 > Ga 5.65329980850220 5.65329980850220 0.00000000000000 > As 4.23997497558594 1.41332495212555 4.23997497558594 > As 1.41332495212555 1.41332495212555 1.41332495212555 > As 1.41332495212555 4.23997497558594 4.23997497558594 > As 4.23997497558594 4.23997497558594 1.41332495212555 > Ga 8.47994995117188 5.65329980850220 2.82664990425110 > Ga 11.30659961700439 2.82664990425110 2.82664990425110 > Ga 8.47994995117188 2.82664990425110 0.00000000000000 > Ga 11.30659961700439 5.65329980850220 0.00000000000000 > As 9.89327430725098 1.41332495212555 4.23997497558594 > As 7.06662464141846 1.41332495212555 1.41332495212555 > As 7.06662464141846 4.23997497558594 4.23997497558594 > As 9.89327430725098 4.23997497558594 1.41332495212555 > Ga 2.82664990425110 11.30659961700439 2.82664990425110 > Ga 5.65329980850220 8.47994995117188 2.82664990425110 > Ga 2.82664990425110 8.47994995117188 0.00000000000000 > Ga 5.65329980850220 11.30659961700439 0.00000000000000 > As 4.23997497558594 7.06662464141846 4.23997497558594 > As 1.41332495212555 7.06662464141846 1.41332495212555 > As 1.41332495212555 9.89327430725098 4.23997497558594 > As 4.23997497558594 9.89327430725098 1.41332495212555 > Ga 8.47994995117188 11.30659961700439 2.82664990425110 > Ga 11.30659961700439 8.47994995117188 2.82664990425110 > Ga 8.47994995117188 8.47994995117188 0.00000000000000 > Ga 11.30659961700439 11.30659961700439 0.00000000000000 > As 9.89327430725098 7.06662464141846 4.23997497558594 > As 7.06662464141846 7.06662464141846 1.41332495212555 > As 7.06662464141846 9.89327430725098 4.23997497558594 > As 9.89327430725098 9.89327430725098 1.41332495212555 > Ga 2.82664990425110 5.65329980850220 8.47994995117188 > Ga 5.65329980850220 2.82664990425110 8.47994995117188 > Ga 2.82664990425110 2.82664990425110 5.65329980850220 > Ga 5.65329980850220 5.65329980850220 5.65329980850220 > As 4.23997497558594 1.41332495212555 9.89327430725098 > As 1.41332495212555 1.41332495212555 7.06662464141846 > As 1.41332495212555 4.23997497558594 9.89327430725098 > As 4.23997497558594 4.23997497558594 7.06662464141846 > Ga 8.47994995117188 5.65329980850220 8.47994995117188 > Ga 11.30659961700439 2.82664990425110 8.47994995117188 > Ga 8.47994995117188 2.82664990425110 5.65329980850220 > Ga 11.30659961700439 5.65329980850220 5.65329980850220 > As 9.89327430725098 1.41332495212555 9.89327430725098 > As 7.06662464141846 1.41332495212555 7.06662464141846 > As 7.06662464141846 4.23997497558594 9.89327430725098 > As 9.89327430725098 4.23997497558594 7.06662464141846 > Ga 2.82664990425110 11.30659961700439 8.47994995117188 > Ga 5.65329980850220 8.47994995117188 8.47994995117188 > Ga 2.82664990425110 8.47994995117188 5.65329980850220 > Ga 5.65329980850220 11.30659961700439 5.65329980850220 > As 4.23997497558594 7.06662464141846 9.89327430725098 > As 1.41332495212555 7.06662464141846 7.06662464141846 > As 1.41332495212555 9.89327430725098 9.89327430725098 > As 4.23997497558594 9.89327430725098 7.06662464141846 > Ga 8.47994995117188 11.30659961700439 8.47994995117188 > Ga 11.30659961700439 8.47994995117188 8.47994995117188 > Ga 8.47994995117188 8.47994995117188 5.65329980850220 > Ga 11.30659961700439 11.30659961700439 5.65329980850220 > As 9.89327430725098 7.06662464141846 9.89327430725098 > As 7.06662464141846 7.06662464141846 7.06662464141846 > As 7.06662464141846 9.89327430725098 9.89327430725098 > As 9.89327430725098 9.89327430725098 7.06662464141846 > K_POINTS (automatic) > 4 4 4 0 0 0 > I would appreciate any comment! > > Tengfei > 3547 E, Engineering Building > Michigan State University > East Lansing, MI, 48824 > Tel: 517-355-1693 > Email: luotengf at msu.edu > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071102/f779ff04/attachment.htm
