I would like to carry out AIMD calculations with a big number of atoms in the super cell (up to 2000). But I can't run calculations even with 500 atoms in the super cell. Although it's OK with 108 and 256, but it fails with 500 at the very beginning. I don't know where is the problem. There are no WARNINGS in log files, no WARNINGS in system files. The calculation just stops at the first iteration.
I'am working on the cluster that have 11 processors per node and 96 Gb memory per node. Since I'am using more than 100 processors in this calculations, I don't think it's a memory problem.
My input file:
Code: Select all
#parallelization
paral_kgb 1
npband 22
npfft 5
npkpt 1
#bandpp 2
prtden 0 prtwf 0 prteig 0
ecut 10. pawecutdg 20
#SCF cycle parameters
tolvrs 1.d-3 nstep 50
#K-points and sym
occopt 3
kptopt 0 nkpt 1
nsym 1
#Molecular Dynamics parameters
ionmov 12 ntime 5
dtion 100
mdtemp 2400 2400
tsmear 2400. K
#Cell and atoms definition
acell 3*21.203428 Angstrom
rprim 1 0 0
0 1 0
0 0 1
natom 500 ntypat 1 typat 500*1 znucl 13.0
nband 1000
xred
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0.600000000000000 0.600000000000000 0.600000000000000
0.800000000000000 0.600000000000000 0.600000000000000
0.000000000000000 0.800000000000000 0.600000000000000
0.200000000000000 0.800000000000000 0.600000000000000
0.400000000000000 0.800000000000000 0.600000000000000
0.600000000000000 0.800000000000000 0.600000000000000
0.800000000000000 0.800000000000000 0.600000000000000
0.000000000000000 0.000000000000000 0.800000000000000
0.200000000000000 0.000000000000000 0.800000000000000
0.400000000000000 0.000000000000000 0.800000000000000
0.600000000000000 0.000000000000000 0.800000000000000
0.800000000000000 0.000000000000000 0.800000000000000
0.000000000000000 0.200000000000000 0.800000000000000
0.200000000000000 0.200000000000000 0.800000000000000
0.400000000000000 0.200000000000000 0.800000000000000
0.600000000000000 0.200000000000000 0.800000000000000
0.800000000000000 0.200000000000000 0.800000000000000
0.000000000000000 0.400000000000000 0.800000000000000
0.200000000000000 0.400000000000000 0.800000000000000
0.400000000000000 0.400000000000000 0.800000000000000
0.600000000000000 0.400000000000000 0.800000000000000
0.800000000000000 0.400000000000000 0.800000000000000
0.000000000000000 0.600000000000000 0.800000000000000
0.200000000000000 0.600000000000000 0.800000000000000
0.400000000000000 0.600000000000000 0.800000000000000
0.600000000000000 0.600000000000000 0.800000000000000
0.800000000000000 0.600000000000000 0.800000000000000
0.000000000000000 0.800000000000000 0.800000000000000
0.200000000000000 0.800000000000000 0.800000000000000
0.400000000000000 0.800000000000000 0.800000000000000
0.600000000000000 0.800000000000000 0.800000000000000
0.800000000000000 0.800000000000000 0.800000000000000
My output file (only beginning, because the rest part is too big):
Code: Select all
Version 6.12.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel11.1 computer)
.Copyright (C) 1998-2012 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Thu 3 May 2012.
- ( at 10h46 )
- input file -> al_md_0500.in
- output file -> al_md_0500.out
- root for input files -> al_md_0500_in
- root for output files -> al_md_0500_out
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 12 iscf = 17 xclevel = 2
lmnmax = 8 lnmax = 4 mband = 1100 mffmem = 1
P mgfft = 120 mkmem = 1 mpssoang= 2 mpw = 443
mqgrid = 8067 natom = 500 nfft = 345600 nkpt = 1
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 180 nfftf = 1049760
================================================================================
P This job should need less than 590.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 37.180 Mbytes ; DEN or POT disk file : 8.011 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- nproc = 110
-
The end of log file:
Code: Select all
mkdenpos : enter
xc_denpos= 1.000000000000000E-014
pspatm: atomic psp has been read and splines computed
1.28247738E+06 ecore*ucvol(ha*bohr**3)
-P-0000 wfconv: 1100 bands initialized randomly with npw= 443, for ikpt= 1
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
setup2: Arith. and geom. avg. npw (full set) are 885.000 885.000
Any suggestions would be highly appreciated.
Best regards,
Peter