[CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Mon Dec 27 20:36:57 CET 2004
On Mon, 27 Dec 2004, Eduardo J. Lamas wrote:
hi eduardo,
thanks for the additional info.
i looked a little closer and tried
to come up with a minimal input to
test this feature (see attached file test.inp).
when running this minimal test (which works
nicely and fast on a single processor machine),
it becomes clear, that there is an error
during the test of the scratch array size test.
see the (somewhat) cryptic error message
at the end of the attached file 'old.out'.
since the attempted size of the scratch is
ridiculously large, it must be an error due
to a not properly initialized variables.
so my hunch about memory requirement violations
was partially correct. ;-)
after some additional debugging, i could find,
that this seems to be related to the variable
LDIAG, which is newly defined in some subroutines
but also part of the linres.inc include file.
the attached patch will fix this (and some
more not properly initialized variables).
note, that this patch is relative to the
latest v3.9 cvs version, so it may not cleanly
apply to your sources.
unfortunately, this only leads to another error
only a little bit later in the execution (see
attached file new.out). which is not so obvious
(at least for me) to fix.
i tried a few older executables, and they either
did not recognize FIXRHO or gave one of the two
errors. so i can only conclude, that FIXRHO UPWFN
did not work in any of the released CPMD versions.
:-(
since there is only one test in the CPMD testsuite
for the free energy functional code and this does not
use FIXRHO, it is difficult to tell, whether this
keyword worked at all. i would really appreciate it,
if somebody has an example for that (or more free
energy functional examples in general).
sorry for not being able to provide a better solution.
best regards,
axel.
EL> Hi Dr. Kohlmeyer thanks for replying.
EL>
EL> The executables are supposed to be all 64 bits.
EL>
EL> This is again the section where CPMD stops, in this case I reduced the cut
EL> off to 50 Ry and the kpoints
EL> to 3 3 1.
EL>
EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 73124/ 317456 kBYTES ***
EL>
EL> DEGREES OF FREEDOM FOR SYSTEM: 36
EL>
EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 63.57 SECONDS
EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 253828/ 317456 kBYTES ***
EL> p4_23699: p4_error: interrupt SIGSEGV: 11
EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS
EL> DDRHO 1.000000E+00 TOL 5.000000E-05
EL> p1_3765: p4_error: interrupt SIGSEGV: 11
EL> p0_3763: p4_error: handle_connection_interrupt: read listener: -1
EL> p6_23701: p4_error: net_recv read: probable EOF on socket: 1
EL> p6_23701: p4_error: net_recv read: probable EOF on socket: 1
EL> p3_3767: p4_error: interrupt SIGSEGV: 11
EL>
EL>
EL> This is a successful run without the FIXRHO UPWFN keyword it seems that is
EL> allocating much more
EL> memory without any problem (in both cases the jobs are running alone in the
EL> allocated nodes, and
EL> the number of nodes and system size are the same in both cases)
EL>
EL>
EL> ****************************************************************
EL>
EL> *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 549560/1792032 kBYTES ***
EL>
EL> DEGREES OF FREEDOM FOR SYSTEM: 36
EL>
EL> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 1513.55 SECONDS
EL> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653952/1792032 kBYTES ***
EL> EWALD| SUM IN REAL SPACE OVER 7* 7* 7 CELLS
EL>
EL> Thanks,
EL>
EL>
EL> Eduardo
EL>
EL>
[...]
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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&INFO
Bulk Silicon.
Gamma point calculation with 2 atoms (primitive cell).
&END
&CPMD
OPTIMIZE WAVEFUNCTION
FREE ENERGY FUNCTIONAL
INITIALIZE WAVEFUNCTION RANDOM
FIXRHO UPWFN
FIXRHO VECT
4
FIXRHO LOOP
4 4
ODIIS
5
ELECTRON TEMPERATURE
1000.
CONVERGENCE ORBITALS
1.0e-7
MAXSTEP
1000
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
FCC
SCALE
CELL
10.263102 1.0 1.0 0 0 0
CUTOFF
30.0
KPOINTS MONKHORST-PACK
1 1 1
STATES
12
&END
&ATOMS
*SI_MT_LDA KLEINMAN-BYLANDER
LMAX=P
2
0.00 0.00 0.00
0.25 0.25 0.25
&END
&BASIS
PSEUDO AO 2
0 1
&END
-------------- next part --------------
PROGRAM CPMD STARTED AT: Mon Dec 27 20:08:22 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.2
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 8 2004 -- 19:12:30 ***
THE INPUT FILE IS: test.inp
THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de
THE CURRENT DIRECTORY IS:
/rubberbandman/akohlmey/testing/el
THE TEMPORARY DIRECTORY IS:
/rubberbandman/akohlmey/testing/el
THE PROCESS ID IS: 11448
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* Bulk Silicon. *
* Gamma point calculation with 2 atoms (primitive cell). *
******************************************************************************
SINGLE POINT DENSITY OPTIMIZATION
FREE ENERGY FUNCTIONAL
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 4
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
WFN OPT. WITH DIIS AT FIXED RHO
MAX # of DIIS Cycles = 4
Density Updated after every DIIS loop
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
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 1516/ 43064 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 0.000000 0.000000 0.000000 3
2 Si -2.565775 2.565775 2.565775 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 2
K POINTS MONKHORST-PACK MESH 1 1 1
MAXIMAL NUMBER OF K POINTS 1
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): 1
NKP KX KY KZ WEIGHT
1 0.000000 0.000000 0.000000 1.000000
****************************************************************
NUMBER OF STATES: 12
NUMBER OF ELECTRONS: 8.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 1000.00000
OCCUPATION
2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
============================================================
| Pseudopotential Report Fri Dec 1 09:27:49 1995 |
------------------------------------------------------------
| Atomic Symbol : SI |
| Atomic Number : 14 |
| Number of core states : 3 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 6.0000 |
| 3 S 2.0000 |
| 3 P 2.0000 |
| Full Potential Total Energy -288.192200 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 3 S 1.9000 -.39831 |
| 3 P 2.1000 -.15353 |
| 3 D 2.1000 -.15353 |
| Number of Mesh Points : 664 |
| Pseudoatom Total Energy -3.745869 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2688/ 43236 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2748/ 43292 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: FACE CENTERED CUBIC
LATTICE CONSTANT(a.u.): 10.26310
CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 270.25637
LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316
LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316
LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974
RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974
REAL SPACE MESH: 30 30 30
WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243
NUMBER OF PLANE WAVES AT GAMMA POINT 749
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 2993
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 1
NKP KX KY KZ WEIGHT NGW
1 0.00000 0.00000 0.00000 1.00000 749
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3280/ 44648 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3680/ 43688 kBYTES ***
GENERATE ATOMIC BASIS SET
Si PSEUDO ATOMIC ORBITALS
L VALUE=S OCCUPATION= 2.00
L VALUE=P OCCUPATION= 2.00
INITIALIZATION TIME: 0.93 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3948/ 46664 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4144/ 49328 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Si 0.000000 0.000000 0.000000
2 Si -2.565775 2.565775 2.565775
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 3
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.04 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6176/ 49444 kBYTES ***
LSCR= 154961 NSTATE+IL_DDIA+MAX(IL_AUXC...)=808978746
PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL
-------------- next part --------------
PROGRAM CPMD STARTED AT: Mon Dec 27 20:08:29 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.2
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 27 2004 -- 20:06:23 ***
THE INPUT FILE IS: test.inp
THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de
THE CURRENT DIRECTORY IS:
/rubberbandman/akohlmey/testing/el
THE TEMPORARY DIRECTORY IS:
/rubberbandman/akohlmey/testing/el
THE PROCESS ID IS: 11449
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* Bulk Silicon. *
* Gamma point calculation with 2 atoms (primitive cell). *
******************************************************************************
SINGLE POINT DENSITY OPTIMIZATION
FREE ENERGY FUNCTIONAL
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 4
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
WFN OPT. WITH DIIS AT FIXED RHO
MAX # of DIIS Cycles = 4
Density Updated after every DIIS loop
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
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 1528/ 43064 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 0.000000 0.000000 0.000000 3
2 Si -2.565775 2.565775 2.565775 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 2
K POINTS MONKHORST-PACK MESH 1 1 1
MAXIMAL NUMBER OF K POINTS 1
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): 1
NKP KX KY KZ WEIGHT
1 0.000000 0.000000 0.000000 1.000000
****************************************************************
NUMBER OF STATES: 12
NUMBER OF ELECTRONS: 8.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 1000.00000
OCCUPATION
2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
============================================================
| Pseudopotential Report Fri Dec 1 09:27:49 1995 |
------------------------------------------------------------
| Atomic Symbol : SI |
| Atomic Number : 14 |
| Number of core states : 3 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 6.0000 |
| 3 S 2.0000 |
| 3 P 2.0000 |
| Full Potential Total Energy -288.192200 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 3 S 1.9000 -.39831 |
| 3 P 2.1000 -.15353 |
| 3 D 2.1000 -.15353 |
| Number of Mesh Points : 664 |
| Pseudoatom Total Energy -3.745869 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2696/ 43240 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2752/ 43288 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: FACE CENTERED CUBIC
LATTICE CONSTANT(a.u.): 10.26310
CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 270.25637
LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316
LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316
LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974
RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974
REAL SPACE MESH: 30 30 30
WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243
NUMBER OF PLANE WAVES AT GAMMA POINT 749
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 2993
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 1
NKP KX KY KZ WEIGHT NGW
1 0.00000 0.00000 0.00000 1.00000 749
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3284/ 44656 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3568/ 43568 kBYTES ***
GENERATE ATOMIC BASIS SET
Si PSEUDO ATOMIC ORBITALS
L VALUE=S OCCUPATION= 2.00
L VALUE=P OCCUPATION= 2.00
INITIALIZATION TIME: 0.92 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 3912/ 46664 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4116/ 49328 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Si 0.000000 0.000000 0.000000
2 Si -2.565775 2.565775 2.565775
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 3
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.03 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6152/ 49444 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
DDRHO 1.000000E+00 TOL 5.000000E-05
UNIVC| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE,
UNIVC| AND THE FACTORIZATION COULD NOT BE COMPLETED.
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL K_FORCES
STOPGM! CALL RGS_C
PROGRAM STOPS IN SUBROUTINE UINVC| ILLEGAL RESULTS DPOTRF
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