error with memory
Posted: Mon Jun 07, 2010 9:19 am
hello
I ran rf1 lesson for LaCoO3 in cubic phase and I had an error about lowing memory
my problem was solved because I wrote xcart instead of xred but now again I have this error in 3th program in rf1 lesson for LaCoO3 in rhombohedral phase and when I decrease the ecut for example both memory (memory I need and memory I have) decrease and again the error is appeared.
I think it is not really about memory and maybe it is about something in my input variables
please help me
thanks
# Crystalline LaCoO3(rhombohedral) : computation of the second derivative of the total energy
#
#Response-function calculation, with q=0
rfphon 1
rfatpol 1 1
rfdir 1 0 0
nqpt 1
qpt 0 0 0
kptopt 2
tolvrs 1.0d-5
iscf 7
irdwfk 1
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*10.163
#Definition of the atom types
ntypat 3
znucl 57 27 8
#Definition of the atoms
natom 10
typat 1 1 2 2 3 3 3 3 3 3
xred
0.2500 0.2500 0.2500
0.7500 0.7500 0.7500
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.1982 0.3018 0.7500
0.8018 0.6982 0.2500
0.3018 0.7500 0.1982
0.6982 0.2500 0.8018
0.7500 0.1982 0.3018
0.2500 0.8018 0.6982
angdeg 3*60.798
#Gives the number of band, explicitely (do not take the default)
nband 30 #
#Exchange-correlation functional
ixc 1
#Definition of the planewave basis set
ecut 85.0
#Definition of the k-point grid
kptrlatt -4 4 4
4 -4 4
4 4 -4
#Definition of the SCF procedure
nstep 75
diemac 9.0
and the error in log
ABINIT
Give name for formatted input file:
tmrf1_3.in
Give name for formatted output file:
tmrf1_3.out
Give root name for generic input files:
tmrf1_xi
Give root name for generic output files:
tmrf1_xo
Give root name for generic temporary files:
tmrf1_x
- input file -> tmrf1_3.in
- output file -> tmrf1_3.outB
- root for input files -> tmrf1_xi
- root for output files -> tmrf1_xo
instrng : 75 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/57la.pspnc
read the values zionpsp= 3.0 , pspcod= 1 , lmax= 3
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../Psps_for_tests/27co.pspnc
read the values zionpsp= 9.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is ../../Psps_for_tests/8o.pspnc
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 4, n1xccc =2501.
invars1m : enter jdtset= 0
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symplanes : the symmetry operation no. 3 is a secondary c plane
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 3-axis
symspgr : the symmetry operation no. 6 is a -3 axis
symplanes : the symmetry operation no. 7 is a secondary c plane
symaxes : the symmetry operation no. 8 is a 2-axis
symaxes : the symmetry operation no. 9 is a 3-axis
symspgr : the symmetry operation no. 10 is a -3 axis
symplanes : the symmetry operation no. 11 is a secondary c plane
symaxes : the symmetry operation no. 12 is a 2-axis
symspgr : spgroup= 167 R-3 c (=D3d^6)
getkgrid : length of smallest supercell vector (bohr)= 5.783766E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 128 and mkmem = 128, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 128 and mkqmem = 128, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 128 and mk1mem = 128, ground state wf handled in core.
Symmetries : space group R-3 c (#167); Bravais hR (rhombohedral)
getkgrid : length of smallest supercell vector (bohr)= 5.783766E+01
Simple Lattice Grid
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
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
For input ecut= 8.000000E+01 best grid ngfft= 90 90 90
max ecut= 9.675018E+01
getng: value of mgfft= 90 and nfft= 729000
getng: values of ngfft(4),ngfft(5),ngfft(6) 91 91 90
getmpw: optimal value of mpw= 25861
getmpw: optimal value of mpw= 25861
iofn2 : deduce lmnmax = 15, lnmax = 3,
lmnmaxso= 15, lnmaxso= 3.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 7 ixc = 1 lmnmax = 3
lnmax = 3 mband = 30 mffmem = 1 mgfft = 90
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang= 4
mpw = 25861 mqgrid = 1201 natom = 10 nfft = 729000
nkpt = 128 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 3
occopt = 1
================================================================================
P This job should need less than 4797.602 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1515.295 Mbytes ; DEN or POT disk file : 5.564 Mbytes.
================================================================================
Biggest array : cg(disk), with 1515.2950 MBytes.
memana : allocated an array of 1515.295 Mbytes, for testing purposes.
memana : ERROR -
Test failed to allocate 4797.602 Mbytes
It is not worth to continue
Action : modify input variable to fit the available memory.
or increase limit on available memory.
leave_new : decision taken to exit ...
1
I ran rf1 lesson for LaCoO3 in cubic phase and I had an error about lowing memory
my problem was solved because I wrote xcart instead of xred but now again I have this error in 3th program in rf1 lesson for LaCoO3 in rhombohedral phase and when I decrease the ecut for example both memory (memory I need and memory I have) decrease and again the error is appeared.
I think it is not really about memory and maybe it is about something in my input variables
please help me
thanks
# Crystalline LaCoO3(rhombohedral) : computation of the second derivative of the total energy
#
#Response-function calculation, with q=0
rfphon 1
rfatpol 1 1
rfdir 1 0 0
nqpt 1
qpt 0 0 0
kptopt 2
tolvrs 1.0d-5
iscf 7
irdwfk 1
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*10.163
#Definition of the atom types
ntypat 3
znucl 57 27 8
#Definition of the atoms
natom 10
typat 1 1 2 2 3 3 3 3 3 3
xred
0.2500 0.2500 0.2500
0.7500 0.7500 0.7500
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.1982 0.3018 0.7500
0.8018 0.6982 0.2500
0.3018 0.7500 0.1982
0.6982 0.2500 0.8018
0.7500 0.1982 0.3018
0.2500 0.8018 0.6982
angdeg 3*60.798
#Gives the number of band, explicitely (do not take the default)
nband 30 #
#Exchange-correlation functional
ixc 1
#Definition of the planewave basis set
ecut 85.0
#Definition of the k-point grid
kptrlatt -4 4 4
4 -4 4
4 4 -4
#Definition of the SCF procedure
nstep 75
diemac 9.0
and the error in log
ABINIT
Give name for formatted input file:
tmrf1_3.in
Give name for formatted output file:
tmrf1_3.out
Give root name for generic input files:
tmrf1_xi
Give root name for generic output files:
tmrf1_xo
Give root name for generic temporary files:
tmrf1_x
- input file -> tmrf1_3.in
- output file -> tmrf1_3.outB
- root for input files -> tmrf1_xi
- root for output files -> tmrf1_xo
instrng : 75 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/57la.pspnc
read the values zionpsp= 3.0 , pspcod= 1 , lmax= 3
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../Psps_for_tests/27co.pspnc
read the values zionpsp= 9.0 , pspcod= 1 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is ../../Psps_for_tests/8o.pspnc
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 4, n1xccc =2501.
invars1m : enter jdtset= 0
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symplanes : the symmetry operation no. 3 is a secondary c plane
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 3-axis
symspgr : the symmetry operation no. 6 is a -3 axis
symplanes : the symmetry operation no. 7 is a secondary c plane
symaxes : the symmetry operation no. 8 is a 2-axis
symaxes : the symmetry operation no. 9 is a 3-axis
symspgr : the symmetry operation no. 10 is a -3 axis
symplanes : the symmetry operation no. 11 is a secondary c plane
symaxes : the symmetry operation no. 12 is a 2-axis
symspgr : spgroup= 167 R-3 c (=D3d^6)
getkgrid : length of smallest supercell vector (bohr)= 5.783766E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 128 and mkmem = 128, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 128 and mkqmem = 128, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 128 and mk1mem = 128, ground state wf handled in core.
Symmetries : space group R-3 c (#167); Bravais hR (rhombohedral)
getkgrid : length of smallest supercell vector (bohr)= 5.783766E+01
Simple Lattice Grid
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
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
For input ecut= 8.000000E+01 best grid ngfft= 90 90 90
max ecut= 9.675018E+01
getng: value of mgfft= 90 and nfft= 729000
getng: values of ngfft(4),ngfft(5),ngfft(6) 91 91 90
getmpw: optimal value of mpw= 25861
getmpw: optimal value of mpw= 25861
iofn2 : deduce lmnmax = 15, lnmax = 3,
lmnmaxso= 15, lnmaxso= 3.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 7 ixc = 1 lmnmax = 3
lnmax = 3 mband = 30 mffmem = 1 mgfft = 90
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang= 4
mpw = 25861 mqgrid = 1201 natom = 10 nfft = 729000
nkpt = 128 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 3
occopt = 1
================================================================================
P This job should need less than 4797.602 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1515.295 Mbytes ; DEN or POT disk file : 5.564 Mbytes.
================================================================================
Biggest array : cg(disk), with 1515.2950 MBytes.
memana : allocated an array of 1515.295 Mbytes, for testing purposes.
memana : ERROR -
Test failed to allocate 4797.602 Mbytes
It is not worth to continue
Action : modify input variable to fit the available memory.
or increase limit on available memory.
leave_new : decision taken to exit ...
1