[QE-users] cp.x parallel run
Zahra Nourbakhsh
z.nourbakhsh at gmail.com
Wed May 6 14:40:29 CEST 2020
Dear Riccardo,
Thank you for your answer. my input is as follows which is almost same as
qe example
&control
title = ' Water 64 molecules ',
calculation = 'cp',
restart_mode = 'reset_counters' !'from_scratch', ! 'restart',
ndr = 52,
ndw = 52,
nstep = 40000,
iprint = 1,
isave = 50,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 30.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2o',
pseudo_dir='/u/nzahra/pseudo',
outdir='/ptmp/nzahra/water/bo/scan/nve/',
/
&system
ibrav = 14,
celldm(1) = 23.4976, ! 18.65,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 192,
ntyp = 2,
nbnd = 256,
ecutwfc = 70.0,
/
&electrons
! emass = 100.d0,
! emass_cutoff = 2.5d0,
! orthogonalization = 'ortho',
! ortho_eps = 5.d-8,
! ortho_max = 25,
electron_dynamics = 'cg',
! electron_velocities = 'zero',
/
&ions
ion_dynamics = 'verlet',
ion_velocities = 'zero',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
/
&cell
cell_dynamics = 'none',
/
ATOMIC_SPECIES
O 16.0d0 O.SCAN.UPF
H 1.0079d0 H.SCAN.UPF
ATOMIC_POSITIONS (angstrom)
O 3.1085973690 3.1085973690 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000
O 3.1085973690 0.0000000000 3.1085973690
O 0.0000000000 3.1085973690 3.1085973690
O 4.6628960530 4.6628960530 1.5542986840
O 1.5542986840 1.5542986840 1.5542986840
O 4.6628960530 1.5542986840 4.6628960530
O 1.5542986840 4.6628960530 4.6628960530
H 3.6526019090 3.6526019090 0.5440045400
H 0.5440045400 0.5440045400 0.5440045400
H 3.6526019090 0.5440045400 3.6526019090
H 0.5440045400 3.6526019090 3.6526019090
H 3.6526019090 2.5645928290 -0.5440045400
H 0.5440045400 -0.5440045400 -0.5440045400
H 3.6526019090 -0.5440045400 2.5645928290
H 0.5440045400 2.5645928290 2.5645928290
H 5.2069005930 4.1188915140 2.0983032240
H 2.0983032240 1.0102941450 2.0983032240
H 5.2069005930 1.0102941450 5.2069005930
H 2.0983032240 4.1188915140 5.2069005930
H 5.2069005930 5.2069005930 1.0102941450
H 2.0983032240 2.0983032240 1.0102941450
H 5.2069005930 2.0983032240 4.1188915140
H 2.0983032240 5.2069005930 4.1188915140
O 3.1085973690 3.1085973690 6.2171947380
O 0.0000000000 0.0000000000 6.2171947380
O 3.1085973690 0.0000000000 9.3257921070
O 0.0000000000 3.1085973690 9.3257921070
O 4.6628960530 4.6628960530 7.7714934220
O 1.5542986840 1.5542986840 7.7714934220
O 4.6628960530 1.5542986840 10.8800907910
O 1.5542986840 4.6628960530 10.8800907910
H 3.6526019090 3.6526019090 6.7611992780
H 0.5440045400 0.5440045400 6.7611992780
H 3.6526019090 0.5440045400 9.8697966470
H 0.5440045400 3.6526019090 9.8697966470
H 3.6526019090 2.5645928290 5.6731901980
H 0.5440045400 -0.5440045400 5.6731901980
H 3.6526019090 -0.5440045400 8.7817875670
H 0.5440045400 2.5645928290 8.7817875670
H 5.2069005930 4.1188915140 8.3154979620
H 2.0983032240 1.0102941450 8.3154979620
H 5.2069005930 1.0102941450 11.4240953310
H 2.0983032240 4.1188915140 11.4240953310
H 5.2069005930 5.2069005930 7.2274888830
H 2.0983032240 2.0983032240 7.2274888830
H 5.2069005930 2.0983032240 10.3360862520
H 2.0983032240 5.2069005930 10.3360862520
O 3.1085973690 9.3257921070 0.0000000000
O 0.0000000000 6.2171947380 0.0000000000
O 3.1085973690 6.2171947380 3.1085973690
O 0.0000000000 9.3257921070 3.1085973690
O 4.6628960530 10.8800907910 1.5542986840
O 1.5542986840 7.7714934220 1.5542986840
O 4.6628960530 7.7714934220 4.6628960530
O 1.5542986840 10.8800907910 4.6628960530
H 3.6526019090 9.8697966470 0.5440045400
H 0.5440045400 6.7611992780 0.5440045400
H 3.6526019090 6.7611992780 3.6526019090
H 0.5440045400 9.8697966470 3.6526019090
H 3.6526019090 8.7817875670 -0.5440045400
H 0.5440045400 5.6731901980 -0.5440045400
H 3.6526019090 5.6731901980 2.5645928290
H 0.5440045400 8.7817875670 2.5645928290
H 5.2069005930 10.3360862520 2.0983032240
H 2.0983032240 7.2274888830 2.0983032240
H 5.2069005930 7.2274888830 5.2069005930
H 2.0983032240 10.3360862520 5.2069005930
H 5.2069005930 11.4240953310 1.0102941450
H 2.0983032240 8.3154979620 1.0102941450
H 5.2069005930 8.3154979620 4.1188915140
H 2.0983032240 11.4240953310 4.1188915140
O 3.1085973690 9.3257921070 6.2171947380
O 0.0000000000 6.2171947380 6.2171947380
O 3.1085973690 6.2171947380 9.3257921070
O 0.0000000000 9.3257921070 9.3257921070
O 4.6628960530 10.8800907910 7.7714934220
O 1.5542986840 7.7714934220 7.7714934220
O 4.6628960530 7.7714934220 10.8800907910
O 1.5542986840 10.8800907910 10.8800907910
H 3.6526019090 9.8697966470 6.7611992780
H 0.5440045400 6.7611992780 6.7611992780
H 3.6526019090 6.7611992780 9.8697966470
H 0.5440045400 9.8697966470 9.8697966470
H 3.6526019090 8.7817875670 5.6731901980
H 0.5440045400 5.6731901980 5.6731901980
H 3.6526019090 5.6731901980 8.7817875670
H 0.5440045400 8.7817875670 8.7817875670
H 5.2069005930 10.3360862520 8.3154979620
H 2.0983032240 7.2274888830 8.3154979620
H 5.2069005930 7.2274888830 11.4240953310
H 2.0983032240 10.3360862520 11.4240953310
H 5.2069005930 11.4240953310 7.2274888830
H 2.0983032240 8.3154979620 7.2274888830
H 5.2069005930 8.3154979620 10.3360862520
H 2.0983032240 11.4240953310 10.3360862520
O 9.3257921070 3.1085973690 0.0000000000
O 6.2171947380 0.0000000000 0.0000000000
O 9.3257921070 0.0000000000 3.1085973690
O 6.2171947380 3.1085973690 3.1085973690
O 10.8800907910 4.6628960530 1.5542986840
O 7.7714934220 1.5542986840 1.5542986840
O 10.8800907910 1.5542986840 4.6628960530
O 7.7714934220 4.6628960530 4.6628960530
H 9.8697966470 3.6526019090 0.5440045400
H 6.7611992780 0.5440045400 0.5440045400
H 9.8697966470 0.5440045400 3.6526019090
H 6.7611992780 3.6526019090 3.6526019090
H 9.8697966470 2.5645928290 -0.5440045400
H 6.7611992780 -0.5440045400 -0.5440045400
H 9.8697966470 -0.5440045400 2.5645928290
H 6.7611992780 2.5645928290 2.5645928290
H 11.4240953310 4.1188915140 2.0983032240
H 8.3154979620 1.0102941450 2.0983032240
H 11.4240953310 1.0102941450 5.2069005930
H 8.3154979620 4.1188915140 5.2069005930
H 11.4240953310 5.2069005930 1.0102941450
H 8.3154979620 2.0983032240 1.0102941450
H 11.4240953310 2.0983032240 4.1188915140
H 8.3154979620 5.2069005930 4.1188915140
O 9.3257921070 3.1085973690 6.2171947380
O 6.2171947380 0.0000000000 6.2171947380
O 9.3257921070 0.0000000000 9.3257921070
O 6.2171947380 3.1085973690 9.3257921070
O 10.8800907910 4.6628960530 7.7714934220
O 7.7714934220 1.5542986840 7.7714934220
O 10.8800907910 1.5542986840 10.8800907910
O 7.7714934220 4.6628960530 10.8800907910
H 9.8697966470 3.6526019090 6.7611992780
H 6.7611992780 0.5440045400 6.7611992780
H 9.8697966470 0.5440045400 9.8697966470
H 6.7611992780 3.6526019090 9.8697966470
H 9.8697966470 2.5645928290 5.6731901980
H 6.7611992780 -0.5440045400 5.6731901980
H 9.8697966470 -0.5440045400 8.7817875670
H 6.7611992780 2.5645928290 8.7817875670
H 11.4240953310 4.1188915140 8.3154979620
H 8.3154979620 1.0102941450 8.3154979620
H 11.4240953310 1.0102941450 11.4240953310
H 8.3154979620 4.1188915140 11.4240953310
H 11.4240953310 5.2069005930 7.2274888830
H 8.3154979620 2.0983032240 7.2274888830
H 11.4240953310 2.0983032240 10.3360862520
H 8.3154979620 5.2069005930 10.3360862520
O 9.3257921070 9.3257921070 0.0000000000
O 6.2171947380 6.2171947380 0.0000000000
O 9.3257921070 6.2171947380 3.1085973690
O 6.2171947380 9.3257921070 3.1085973690
O 10.8800907910 10.8800907910 1.5542986840
O 7.7714934220 7.7714934220 1.5542986840
O 10.8800907910 7.7714934220 4.6628960530
O 7.7714934220 10.8800907910 4.6628960530
H 9.8697966470 9.8697966470 0.5440045400
H 6.7611992780 6.7611992780 0.5440045400
H 9.8697966470 6.7611992780 3.6526019090
H 6.7611992780 9.8697966470 3.6526019090
H 9.8697966470 8.7817875670 -0.5440045400
H 6.7611992780 5.6731901980 -0.5440045400
H 9.8697966470 5.6731901980 2.5645928290
H 6.7611992780 8.7817875670 2.5645928290
H 11.4240953310 10.3360862520 2.0983032240
H 8.3154979620 7.2274888830 2.0983032240
H 11.4240953310 7.2274888830 5.2069005930
H 8.3154979620 10.3360862520 5.2069005930
H 11.4240953310 11.4240953310 1.0102941450
H 8.3154979620 8.3154979620 1.0102941450
H 11.4240953310 8.3154979620 4.1188915140
H 8.3154979620 11.4240953310 4.1188915140
O 9.3257921070 9.3257921070 6.2171947380
O 6.2171947380 6.2171947380 6.2171947380
O 9.3257921070 6.2171947380 9.3257921070
O 6.2171947380 9.3257921070 9.3257921070
O 10.8800907910 10.8800907910 7.7714934220
O 7.7714934220 7.7714934220 7.7714934220
O 10.8800907910 7.7714934220 10.8800907910
O 7.7714934220 10.8800907910 10.8800907910
H 9.8697966470 9.8697966470 6.7611992780
H 6.7611992780 6.7611992780 6.7611992780
H 9.8697966470 6.7611992780 9.8697966470
H 6.7611992780 9.8697966470 9.8697966470
H 9.8697966470 8.7817875670 5.6731901980
H 6.7611992780 5.6731901980 5.6731901980
H 9.8697966470 5.6731901980 8.7817875670
H 6.7611992780 8.7817875670 8.7817875670
H 11.4240953310 10.3360862520 8.3154979620
H 8.3154979620 7.2274888830 8.3154979620
H 11.4240953310 7.2274888830 11.4240953310
H 8.3154979620 10.3360862520 11.4240953310
H 11.4240953310 11.4240953310 7.2274888830
H 8.3154979620 8.3154979620 7.2274888830
H 11.4240953310 8.3154979620 10.3360862520
H 8.3154979620 11.4240953310 10.3360862520
Yours sincerely,
Zara
On Wed, May 6, 2020 at 1:13 PM Riccardo Bertossa <rbertoss at sissa.it> wrote:
> I always do cp calculation with any number of mpi processes without any
> issue! What is your input? How do you run the calculation? Did you follow
> the user's guide?
>
>
> all the best,
>
>
> Riccardo Bertossa, PhD student at SISSA
> Il 06/05/20 12:09, Zahra Nourbakhsh ha scritto:
>
> Dear all,
>
> I would like to do molecular-dynamics calculations using cp.x command, but
> I have faced with a strange issue. I found that in cp.x calculations, the
> number of requested cores has to be equal to the number of system molecules!
>
> For example, if I have 32 (or 64) H2O molecules, I have to run cp.x with
> "-n 32 (or -n 64)". But for other qe commands, such as pw.x, I can do
> parallel calculations on as many nodes/cores as I want/need.
>
> I would like to know that is this a usual feature of cp calculations? If
> so, does anyone know if it exists in all md packages like cp2k?
> Is there any way for me to solve this problem in qe package?
>
> Yours sincerely,
> Zara
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200506/ce1ae24d/attachment.html>
More information about the users
mailing list