[CP2K:10729] Re: How to accelerate the calculation of pdos ?
Krack Matthias (PSI)
matthia... at psi.ch
Fri Sep 14 09:27:18 CEST 2018
As reported in the CP2K output headers
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 36
both runs were not MPI parallel and only OpenMP parallel using the same resources, i.e. one MPI process and 36 OpenMP threads. Thus it is not surprising that you observed no acceleration, since you used the same resources. Moreover, the use of more than 8 threads per (MPI) process is rarely beneficial for CP2K runs and will result rather in a slowdown than a speedup. You have to launch the runs properly, e.g. using something like “mpiexec –n 12 cp2k.popt” which depends, of course, on your installation. If you are using a cp2k.psmp executable, then you should set in addition “export OMP_NUM_THREADS=1”.
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Tianshu Jiang in Beijing
Sent: Freitag, 14. September 2018 03:50
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:10729] Re: How to accelerate the calculation of pdos ?
Hi Krack, thanks for your reply.
In the attachment, bilayerIso.out is the file output by 1 core and bilayerIsoPara.out is the file output by 12cores.
I have no idea where the problem is.
在 2018年9月12日星期三 UTC+8下午7:58:50，Matthias Krack写道：
Hi Tianshu Jiang
without providing the CP2K output files of your 1-core and 12-cores runs, it is quite unlikely that you will get any reasonable hint from someone in this forum.
On Wednesday, 12 September 2018 04:41:07 UTC+2, Tianshu Jiang in Beijing wrote:
Hi everyone in cp2k community,
I am using cp2k to calculate the pdos of graphene, but the time spent to completing the calculation when I use 1 core and 12 cores is the same.
The version I compile is Linux-x86-64-gfortran, and I use cp2k.psmp to finish the job.
But from the *.out file I get that in both situation (1 core and 12 cores), the job finished after half an hour from beginning.
My question is how can I accelerate the calculation using parallel computing ?
The following is my inputfile. Thanks for your reply !
# The following settings help with convergence:
ELECTRONIC_TEMPERATURE [K] 300
# print all projected DOS available:
# split the density by quantum number:
STRIDE 1 1 1
# create a hexagonal unit cell:
ABC [angstrom] 2.4612 2.4612 26.72
ALPHA_BETA_GAMMA 90. 90. 60.
# and replicate this cell (see text):
MULTIPLE_UNIT_CELL 6 6 1
# also replicate the topology (see text):
MULTIPLE_UNIT_CELL 6 6 1
# ABC stacked
C 1./3 1./3 0.
C 0. 3./3 0.
C 1./3 1./3 1./8
C 2./3 2./3 1./8
C 2./3 2./3 2./8
C 3./3 0. 2./8
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