[CPMD-list] density calculation: memory errors
Wolfgang Fritsch
fritsch at hmi.de
Wed Feb 16 10:47:53 CET 2005
Dear in the knowing,
for a band structure calculation I have used an input file for the
density, that I have modified from file found somewhere in this list
here and which seems to have run successfully. Now this does not run at
all here. I am getting memory errors. No matter what I can think of in
terms of cutting back on the size of the calculation, the memory errors
stay on though the details of the complaints look different.
Surely something I am doing is odd?
This is on a cluster of parallel alpha workstation, with some 4 GB
memory, 500 MB is available at each node.
I am appending first the input file and then the output from the job,
calculated with the serial version of the code.
Thank you very much for any suggestions,
Wolfgang
&CPMD
OPTIMIZE WAVEFUNCTION
LANCZOS PARAMETER N=4
10 8 0 1.e-10
0.1 1.e-12
0.01 1.e-14
0.001 1.e-16
CONVERGENCE
1.e-4 1.e-3
TEMPERATURE ELECTRON
300.0
STORE WAVEFUNCTION OFF
RHOOUT
ENERGYBANDS
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
8
CUTOFF
120.0
CELL
10.6 1.0 1.961 0.0 0.0 0.0
KPOINTS MONKHORST-PACK BLOCK=32 ALL
4 4 4
&END
&ATOMS
*Cu-q11
LMAX=D
4
0.0 0.0 0.0
5.3101 0.0 5.1967
5.3101 5.3101 10.3935
0.0 5.3101 15.5902
*Ga-q13
LMAX=D
4
5.3101 5.3101 0.0
0.0 5.9101 5.1967
0.0 0.0 10.3935
5.3101 0.0 15.5902
*Se-q6
LMAX=D
8
2.6752 7.6524 2.6161
7.9058 2.9698 2.6293
2.7936 3.0020 7.6496
7.7490 7.5688 7.5935
2.7621 7.6604 13.1190
7.8472 2.9307 13.1248
2.7714 2.9129 18.0796
7.8473 7.7280 17.0830
&END
PROGRAM CPMD STARTED AT: Tue Feb 15 16:42:52 2005
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Dec 1 2004 -- 10:47:46 ***
THE INPUT FILE IS: densitymod
THIS JOB RUNS ON: darling7
THE CURRENT DIRECTORY IS:
/hmi/sf5/pfr/CPMD-3.9.1/cases/cugase/MD
THE TEMPORARY DIRECTORY IS:
/hmi/sf5/pfr/CPMD-3.9.1/cases/cugase/MD
THE PROCESS ID IS: 4283681
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
DO NOT STORE WAVEFUNCTIONS IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
STORE ELECTRON DENSITY AT THE END OF THE RUN
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-04
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 36216 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Cu 0.000000 0.000000 0.000000 3
2 Cu 5.310100 0.000000 5.196700 3
3 Cu 5.310100 5.310100 10.393500 3
4 Cu 0.000000 5.310100 15.590200 3
5 Ga 5.310100 5.310100 0.000000 3
6 Ga 0.000000 5.910100 5.196700 3
7 Ga 0.000000 0.000000 10.393500 3
8 Ga 5.310100 0.000000 15.590200 3
9 Se 2.675200 7.652400 2.616100 3
10 Se 7.905800 2.969800 2.629300 3
11 Se 2.793600 3.002000 7.649600 3
12 Se 7.749000 7.568800 7.593500 3
13 Se 2.762100 7.660400 13.119000 3
14 Se 7.847200 2.930700 13.124800 3
15 Se 2.771400 2.912900 18.079600 3
16 Se 7.847300 7.728000 17.083000 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 16
K POINTS MONKHORST-PACK MESH 4 4 4
MAXIMAL NUMBER OF K POINTS 64
CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 32
NKP KX KY KZ WEIGHT
1 0.375000 0.375000 0.191229 0.031250
2 0.375000 0.375000 0.063743 0.031250
3 0.375000 0.375000 -0.063743 0.031250
4 0.375000 0.375000 -0.191229 0.031250
5 0.375000 0.125000 0.191229 0.031250
6 0.375000 0.125000 0.063743 0.031250
7 0.375000 0.125000 -0.063743 0.031250
8 0.375000 0.125000 -0.191229 0.031250
9 0.375000 -0.125000 0.191229 0.031250
10 0.375000 -0.125000 0.063743 0.031250
11 0.375000 -0.125000 -0.063743 0.031250
12 0.375000 -0.125000 -0.191229 0.031250
13 0.375000 -0.375000 0.191229 0.031250
14 0.375000 -0.375000 0.063743 0.031250
15 0.375000 -0.375000 -0.063743 0.031250
16 0.375000 -0.375000 -0.191229 0.031250
17 0.125000 0.375000 0.191229 0.031250
18 0.125000 0.375000 0.063743 0.031250
19 0.125000 0.375000 -0.063743 0.031250
20 0.125000 0.375000 -0.191229 0.031250
21 0.125000 0.125000 0.191229 0.031250
22 0.125000 0.125000 0.063743 0.031250
23 0.125000 0.125000 -0.063743 0.031250
24 0.125000 0.125000 -0.191229 0.031250
25 0.125000 -0.125000 0.191229 0.031250
26 0.125000 -0.125000 0.063743 0.031250
27 0.125000 -0.125000 -0.063743 0.031250
28 0.125000 -0.125000 -0.191229 0.031250
29 0.125000 -0.375000 0.191229 0.031250
30 0.125000 -0.375000 0.063743 0.031250
31 0.125000 -0.375000 -0.063743 0.031250
32 0.125000 -0.375000 -0.191229 0.031250
****************************************************************
NUMBER OF STATES: 72
NUMBER OF ELECTRONS: 144.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Cu 63.5400 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* Ga 69.7200 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* Se 78.9600 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 48062 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 166461 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 10.60000
CELL DIMENSION: 10.6000 1.0000 1.9610 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 2335.58238
LATTICE VECTOR A1(BOHR): 10.6000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 10.6000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.7866
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0943 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0943 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0481
REAL SPACE MESH: 80 80 150
WAVEFUNCTION CUTOFF(RYDBERG): 120.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 480.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 58387
NUMBER OF PLANE WAVES AT GAMMA POINT 51917
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 207425
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 32
NKP KX KY KZ WEIGHT NGW
1 0.37500 0.37500 0.19123 0.03125 51782
2 0.37500 0.37500 0.06374 0.03125 51812
3 0.37500 0.37500 -0.06374 0.03125 51812
4 0.37500 0.37500 -0.19123 0.03125 51782
5 0.37500 0.12500 0.19123 0.03125 51862
6 0.37500 0.12500 0.06374 0.03125 51856
7 0.37500 0.12500 -0.06374 0.03125 51856
8 0.37500 0.12500 -0.19123 0.03125 51862
9 0.37500 -0.12500 0.19123 0.03125 51862
10 0.37500 -0.12500 0.06374 0.03125 51856
11 0.37500 -0.12500 -0.06374 0.03125 51856
12 0.37500 -0.12500 -0.19123 0.03125 51862
13 0.37500 -0.37500 0.19123 0.03125 51782
14 0.37500 -0.37500 0.06374 0.03125 51812
15 0.37500 -0.37500 -0.06374 0.03125 51812
16 0.37500 -0.37500 -0.19123 0.03125 51782
17 0.12500 0.37500 0.19123 0.03125 51862
18 0.12500 0.37500 0.06374 0.03125 51856
19 0.12500 0.37500 -0.06374 0.03125 51856
20 0.12500 0.37500 -0.19123 0.03125 51862
21 0.12500 0.12500 0.19123 0.03125 51863
22 0.12500 0.12500 0.06374 0.03125 51885
23 0.12500 0.12500 -0.06374 0.03125 51885
24 0.12500 0.12500 -0.19123 0.03125 51863
25 0.12500 -0.12500 0.19123 0.03125 51863
26 0.12500 -0.12500 0.06374 0.03125 51885
27 0.12500 -0.12500 -0.06374 0.03125 51885
28 0.12500 -0.12500 -0.19123 0.03125 51863
29 0.12500 -0.37500 0.19123 0.03125 51862
30 0.12500 -0.37500 0.06374 0.03125 51856
31 0.12500 -0.37500 -0.06374 0.03125 51856
32 0.12500 -0.37500 -0.19123 0.03125 51862
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 885178 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 885178 kBYTES ***
GENERATE ATOMIC BASIS SET
Cu SLATER ORBITALS
3D ALPHA= 5.2833 OCCUPATION=10.00
4S ALPHA= 1.0000 OCCUPATION= 1.00
Ga SLATER ORBITALS
3D ALPHA= 5.9500 OCCUPATION=10.00
4S ALPHA= 1.3514 OCCUPATION= 2.00
4P ALPHA= 1.3514 OCCUPATION= 1.00
Se SLATER ORBITALS
4S ALPHA= 1.8784 OCCUPATION= 2.00
4P ALPHA= 1.8784 OCCUPATION= 4.00
INITIALIZATION TIME: 28.33 SECONDS
MEMORY| MEMORY REQUIRED: 269051914 WORDS
PROGRAM STOPS IN SUBROUTINE MEMORY| TOO BIG VALUE
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