Severe Memory Issues with ABINIT MPI
Posted: Sun Aug 21, 2011 3:42 am
Hi All,
I am using ABINIT to benchmark some examples(computation of ground state
energy) against our own real space code developed in-house. As a part of
the study we are running a non-periodic calculation on 5x5x5 aluminium
cluster with 666 atoms and the size of the cluster is approximately 37.25
atomic units. Since we are trying to simulate a non-periodic calculation,
there is only one k point(0,0,0) in our calculation. To remove the effect
of periodic images in ABINIT, we are trying to do a cell size study. I got
the ground state energy without any issues for a super-cell size of 40
atomic units and 30 Ha cutoff, but I am facing severe memory issues when I
am trying to run with a super-cell size of 60 atomic units. I am running on
72 AMD Opteron 64-bit procs with 3.9GB memory on each proc. Is there any
option I can turn off to reduce the memory requirements in ABINIT?
I am using following options:
paral_kgb 1
wfoptalg 4
fftalg 401
fft_opt_lob 2
# parallelization over bands
npband 36
npfft 2
Please let me know if I am missing something. I am only interested in
GroundState energy computation and I am using user defined local
pseudopotential.
I am using ABINIT to benchmark some examples(computation of ground state
energy) against our own real space code developed in-house. As a part of
the study we are running a non-periodic calculation on 5x5x5 aluminium
cluster with 666 atoms and the size of the cluster is approximately 37.25
atomic units. Since we are trying to simulate a non-periodic calculation,
there is only one k point(0,0,0) in our calculation. To remove the effect
of periodic images in ABINIT, we are trying to do a cell size study. I got
the ground state energy without any issues for a super-cell size of 40
atomic units and 30 Ha cutoff, but I am facing severe memory issues when I
am trying to run with a super-cell size of 60 atomic units. I am running on
72 AMD Opteron 64-bit procs with 3.9GB memory on each proc. Is there any
option I can turn off to reduce the memory requirements in ABINIT?
I am using following options:
paral_kgb 1
wfoptalg 4
fftalg 401
fft_opt_lob 2
# parallelization over bands
npband 36
npfft 2
Please let me know if I am missing something. I am only interested in
GroundState energy computation and I am using user defined local
pseudopotential.