running with npool for phonon calculation in ph.x

[fanchem]

Hi,

When I was running ph.x code to calculate the phonon dispersion, I ran it in parallel using the command " mpirun -np 48 ph.x -npool 48 < ph.in >ph.out". But in this case, there are more than one *.dvscf files generated (actually there are 48 of them). Therefore the pp.py does not work in this case since this script only deal with one *.dvscf file.

In the tutorial, it says "Note that all the calculations can also be performed in parallel using MPI, by issuing the following command: mpirun -np N ../../../../bin/pw.x -npool N < scf.in > scf.out". I am just using the same command but for phonon.

Could anyone tell me what should I do in this case?

Thanks in advance,
FC

[carla.verdi]

Hi,

You can run the phonon calculation with the parallelization you choose - it doesn't need to be the same as for the epw calculation. For example, you can choose np>npool to exploit G parallelization too.
There should only be one dvscf file for each q point that actually contains the info, and that's the one called dvscf1; the pp.py grabs that one.
Have you already tried using it? if yes, can you post the output of ls -lrt _pho/prefix.q_##/*dvscf* ? (## is any q point number)

Best
Carla

[fanchem]

Hi,

You can run the phonon calculation with the parallelization you choose - it doesn't need to be the same as for the epw calculation. For example, you can choose np>npool to exploit G parallelization too.
There should only be one dvscf file for each q point that actually contains the info, and that's the one called dvscf1; the pp.py grabs that one.
Have you already tried using it? if yes, can you post the output of ls -lrt _pho/prefix.q_##/*dvscf* ? (## is any q point number)

Best
Carla

Thank you for your reply.
Below is the out when using command "ls -lrt _pho/prefix.q_##/*dvscf*" In this case I used 96 cores. And there is 96 dvscf files.

-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf78
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf16
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf92
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf88
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf80
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf51
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf20
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf8
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf42
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf24
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf17
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf94
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf76
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf30
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf12
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf10
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf96
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf71
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf7
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf69
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf59
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf48
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf19
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf90
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf86
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf84
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf66
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf52
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf27
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf18
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf15
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf14
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf91
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf54
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf53
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf50
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf40
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf4
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf32
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf28
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf26
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf21
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf2
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf93
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf9
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf89
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf82
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf77
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf65
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf63
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf57
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf55
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf5
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf3
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf22
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf95
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf85
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf83
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf74
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf62
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf61
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf60
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf6
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf58
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf47
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf46
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf38
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf23
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf13
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf11
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf87
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf81
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf79
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf75
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf73
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf70
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf68
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf64
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf56
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf49
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf44
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf41
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf37
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf36
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf35
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf72
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf67
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf45
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf43
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf39
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf34
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf33
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf31
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf29
-rw-r--r-- 1 fanchem cuuser 0 Feb 18 00:53 _ph0/a.q_2/a.dvscf25
-rw-r--r-- 1 fanchem cuuser 4608000 Feb 18 00:54 _ph0/a.q_2/a.dvscf1



Thank you,

[roxana]

Hi,

You only need the following file

rw-r--r-- 1 fanchem cuuser 4608000 Feb 18 00:54 _ph0/a.q_2/a.dvscf1

All the other files are empty.

Best,
Roxana

[fanchem]

Hi,

You only need the following file

rw-r--r-- 1 fanchem cuuser 4608000 Feb 18 00:54 _ph0/a.q_2/a.dvscf1

All the other files are empty.

Best,
Roxana

I just realized that. Thank you so much for your reply.

Best,
fanchem