The ABINIT Users Mailing List ( CLOSED )

[yhjang@pusan.ac.kr]

Dear Abinit users,


With the 4.6.5 abinip version on our supercomputer of IBM p690 SP4 machines.
OS is AIX and fortran compiler is mxlf90.
When the reading an input file and check the memory needs,
I get an error during the defining the memory need of the present run.

Before on our cluster of Intel P4 machine running Linux, there was no 
problems.
Has anyone else had this?


=======================================================================

Biggest array : cg(disk), with 571.3790 MBytes.
-P-0000
-P-0000 memana : ERROR -
-P-0000 Test failed to allocate an array of 571.379 Mbytes
-P-0000 It is not worth to continue
-P-0000 Action : modify input variable to fit the available memory,
-P-0000 or increase limit on maximal array size.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

=========================================================================


I attatch the log file below~!

==========================================================================
Version 4.6.5 of ABINIT
(MPI version, prepared for a ibm computer)

Copyright (C) 1998-2005 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/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Thu 18 May 2006.

- input file -> a4x1L.in
- output file -> a4x1L.outB
- root for input files -> a4x1Li
- root for output files -> a4x1Lo

instrng : 184 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is 
/inst2/x147khc/ychang/abinit-4.6.5/Psps/GGA_FHI/49-In.GGA.fhi
read the values zionpsp= 3.0 , pspcod= 6 , lmax= 3

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is 
/inst2/x147khc/ychang/abinit-4.6.5/Psps/GGA_FHI/14-Si.GGA.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 3

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is 
/inst2/x147khc/ychang/abinit-4.6.5/Psps/GGA_FHI/14-Si.GGA.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 3

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 4 , psp file is 
/inst2/x147khc/ychang/abinit-4.6.5/Psps/GGA_FHI/01-H.GGA.fhi
read the values zionpsp= 1.0 , pspcod= 6 , lmax= 3

iofn2 : deduce mpsang = 4, n1xccc =2501.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xangst
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xangst

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 3, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symspgr : spgroup= 1 P1 (=C1^1)
inkpts: Sum of 16 k point weights is 16.000000
With present occopt= 1 , renormalize it to one

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 
1 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 16, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 16, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 16, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.

Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
invars2: take the default value of fband= 1.25000000E-01

invars2: COMMENT -
When ionmov==4 and iscf==5 or 6, iprcch must be 3.
Set iprcch to 3.
inkpts: Sum of 16 k point weights is 16.000000
With present occopt= 1 , renormalize it to one

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00
For input ecut= 8.000000E+00 best grid ngfft= 80 40 160
max ecut= 8.903865E+00
getng: value of mgfft= 160 and nfft= 512000
getng: values of ngfft(4),ngfft(5),ngfft(6) 81 41 160
getmpw: optimal value of mpw= 23760

iofn2 : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 4 iscf = 5 ixc = 11
lmnmax = 4 lnmax = 4 mband = 197 mffmem = 1
P mgfft = 160 mkmem = 8 mpssoang= 4 mpw = 23760
mqgrid = 1201 natom = 100 nfft = 512000 nkpt = 16
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 4 occopt = 1
================================================================================
P This job should need less than 705.942 Mbytes of memory.
================================================================================
P This job should need less than 705.942 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1142.756 Mbytes ; DEN or POT disk file : 3.908 Mbytes.
================================================================================

Biggest array : cg(disk), with 571.3790 MBytes.
-P-0000
-P-0000 memana : ERROR -
-P-0000 Test failed to allocate an array of 571.379 Mbytes
-P-0000 It is not worth to continue
-P-0000 Action : modify input variable to fit the available memory,
-P-0000 or increase limit on maximal array size.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

=============================================================================

Thanks for help,

Yunhee Chang