The run is not consistent. I have manually test "mpirun -np 4 pw.x -i
mos2.rlx.in" on compute-0-2 and rocks7 nodes and it is fine.
However, with the script "srun --pack-group=0 --ntasks=2 : --pack-group=1
--ntasks=4 pw.x -i mos2.rlx.in" I see some errors in the output file which
results in abortion after 60 seconds.
The errors are about not finding some files. Although the config file uses
absolute path for the intermediate files and files are existed, the errors
sound bizarre.
compute-0-2
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
3387 ghatee 20 0 1930488 129684 8336 R 100.0 0.2 0:09.71 pw.x
3388 ghatee 20 0 1930476 129700 8336 R 99.7 0.2 0:09.68 pw.x
rocks7
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
5592 ghatee 20 0 1930568 127764 8336 R 100.0 0.2 0:17.29 pw.x
549 ghatee 20 0 116844 3652 1804 S 0.0 0.0 0:00.14 bash
As you can see, 2 tasks are fine on compute-0-2, but there should be 4
tasks on rocks7.
Input file contains
outdir = "/home/ghatee/job/2h-unitcell" ,
pseudo_dir = "/home/ghatee/q-e-qe-5.4/pseudo/" ,
The output file says
Program PWSCF v.6.2 starts on 28Mar2019 at 11:43:58
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), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from mos2.rlx.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
Program PWSCF v.6.2 starts on 28Mar2019 at 11:43:58
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), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from mos2.rlx.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
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
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
Program PWSCF v.6.2 starts on 28Mar2019 at 20:13:58
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), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from mos2.rlx.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
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
Program PWSCF v.6.2 starts on 28Mar2019 at 20:13:58
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), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from mos2.rlx.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
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
Program PWSCF v.6.2 starts on 28Mar2019 at 20:13:58
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
Program PWSCF v.6.2 starts on 28Mar2019 at 20:13:58
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), running on 1 processors
MPI processes distributed on 1 nodes
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from mos2.rlx.in
Reading input from mos2.rlx.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = "BFGS" ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
Warning: card PRESS_CONV_THR = 5.00000E-01 ignored
Warning: card / ignored
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
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
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
file Mo.revpbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S
renormalized
ERROR(FoX)
Cannot open file
ERROR(FoX)
Cannot open file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_ncpp (2):
pseudo file is empty or wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
...
...
...
Verifying that there are 6 " Parallel version (MPI), running on 1
processors" lines, it seems that it starts normally as I specified in the
slurm script. However, I am suspecious that the program is NOT multicore
MPI job. It is 6 instances of a serial run and there may be some races
during the run.
Any thought?
Regards,
Mahmood
On Thu, Mar 28, 2019 at 3:59 PM Frava <fravad...@gmail.com> wrote:
> I didn't receive the last mail from Mahmood but Marcus is right, Mahmood's
> heterogeneous job submission seems to be working now.
> Well, separating each pack in the srun command and asking for the correct
> number of tasks to be launched for each pack is the way I figured the
> heterogeneous jobs worked with SLURM v18.08.0 (I didn't test it with more
> recent SLURM versions).
>
>
