[CPMD-list] JOB LIMIT
Sergei Lisenkov
proffess at yandex.ru
Tue Dec 9 13:09:16 CET 2003
Dear Ari,
Thank you very much for your e-mail. It was ran on HP SuperDome (OS HP-UX 11.11, 64 CPU).
Sergey
My input file is :
&CPMD
RESTART WAVEFUNCTION COORDINATES LATEST
OPTIMIZE GEOMETRY XYZ
10
STEEPEST DESCENT ELECTRONS IONS
MEMORY BIG
ISOLATED MOLECULE
&END
&SYSTEM
ANGSTROM
ISOLATED MOLECULE
SYMMETRY
0
CELL
13.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
70.0
POISSON SOLVER TUCKERMAN
&END
&ATOMS
Carbon
*C_MT_PBE KLEINMANN-BYLANDER
LMAX=P LOC=P
60
1.513103 1.397091 -7.957757
2.238974 0.463858 -8.792476
1.808213 0.213864 -10.100122
0.637230 0.888458 -10.617672
-0.064416 1.790740 -9.810449
0.380907 2.049339 -8.458000
1.511952 0.881167 -6.605747
2.237216 -0.371145 -6.604873
2.686077 -0.629083 -7.956220
2.687887 -1.936301 -8.455202
1.810263 -1.137980 -10.616460
-0.084369 -0.046526 -11.453855
-1.483663 -0.047900 -11.455544
-2.208894 0.885413 -10.620823
-1.511262 1.789260 -9.812024
-1.959978 2.046734 -8.460497
-0.790611 2.208069 -7.623644
-1.962037 1.032236 -5.801075
-3.092828 0.876402 -6.610642
-3.091919 1.392170 -7.962609
-3.813716 0.457374 -8.798818
-3.379292 0.208357 -10.105362
0.640604 -1.298888 -11.453108
-3.085220 -3.453753 -9.813403
-1.952324 -3.606708 -10.620329
-0.781442 -4.281462 -10.103021
-0.782319 -4.781020 -8.795941
-1.953971 -4.622997 -7.961530
-3.811556 -3.037116 -7.626572
-4.258743 -1.943819 -8.462541
-3.809912 -2.201437 -9.814084
-3.377827 -1.143476 -10.621686
-2.206102 -1.301621 -11.455889
-1.505263 -2.512567 -11.455114
0.389109 -3.604229 -10.617768
1.519950 -3.448736 -9.808236
1.519342 -3.965327 -8.456481
0.387229 -4.620272 -7.959076
-0.061433 -4.362675 -6.607659
-1.508473 -4.364321 -6.609143
-2.209757 -3.461489 -5.802001
-3.380739 -2.786668 -6.319074
-4.260626 -0.636609 -7.963537
-3.815102 -0.377643 -6.611298
-3.382405 -1.434760 -5.802932
-2.212861 -1.273763 -4.966391
-1.488270 -2.526331 -4.965770
-0.089062 -2.524705 -4.964295
0.636279 -3.458538 -5.798806
1.806753 -2.781258 -6.313521
2.241230 -3.030572 -7.620071
-0.058279 -2.511002 -11.453367
2.242550 -2.194972 -9.807621
-3.086321 -3.970435 -8.461564
&END
&DFT
FUNCTIONAL PBE
&END
My OUTPUT FILE IS:
PROGRAM CPMD STARTED AT: Fri Dec 5 14:21:35 2003
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.7.2
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
THE INPUT FILE IS: c60.optgeo.in
THIS JOB RUNS ON: dark
THE CURRENT DIRECTORY IS:
/nethome/proffess/work/C60_Polymerization/C60
THE TEMPORARY DIRECTORY IS:
/nethome/proffess/work/C60_Polymerization/C60
THE PROCESS ID IS: 14470
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH LATEST RESTART FILE
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY STEEPEST DESCENT
USING PRECONDITIONED MASSES
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY STEEPEST DESCENT
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
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)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| PROGSIZE DATA= 1.30 MByte / STACK= 0.05 MByte
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 16.628616 17.354273 12.759144 3
2 C 18.000313 15.590718 11.181753 3
3 C 17.186293 15.118298 8.710661 3
4 C 14.973456 16.393096 7.732633 3
5 C 13.647537 18.098162 9.258063 3
6 C 14.489076 18.586843 11.813821 3
7 C 16.626441 16.379318 15.314072 3
8 C 17.996991 14.012792 15.315724 3
9 C 18.845215 13.525359 12.762048 3
10 C 18.848636 11.055076 11.819109 3
11 C 17.190167 12.563683 7.734923 3
12 C 13.609832 14.626232 6.152476 3
13 C 10.965549 14.623636 6.149285 3
14 C 9.595061 16.387342 7.726679 3
15 C 10.913395 18.095365 9.255087 3
16 C 10.065444 18.581920 11.809103 3
17 C 12.275228 18.886799 13.390526 3
18 C 12.273376 17.944574 15.861382 3
19 C 14.485844 16.669518 16.839529 3
20 C 17.179962 12.013565 16.841539 3
21 C 14.965702 12.312913 18.417817 3
22 C 13.641443 14.601694 18.416811 3
23 C 10.906779 14.598745 18.413905 3
24 C 10.061553 16.664797 16.834682 3
25 C 7.924668 16.370314 15.304822 3
26 C 7.926386 17.344974 12.749975 3
27 C 6.562388 15.578465 11.169769 3
28 C 7.383330 15.107892 8.700759 3
29 C 14.979832 12.259611 6.153888 3
30 C 7.939045 8.187507 9.252481 3
31 C 10.079908 7.898464 7.727612 3
32 C 12.292555 6.623364 8.705182 3
33 C 12.290897 5.679336 11.175205 3
34 C 10.076796 5.977956 12.752014 3
35 C 6.566469 8.974837 13.384992 3
36 C 5.721408 11.040869 11.805240 3
37 C 6.569576 10.554041 9.251194 3
38 C 7.386098 12.553298 7.725048 3
39 C 9.600338 12.254447 6.148633 3
40 C 10.924731 9.966091 6.150097 3
41 C 14.504575 7.903149 7.732452 3
42 C 16.641555 8.196988 9.262245 3
43 C 16.640406 7.220772 11.816692 3
44 C 14.501023 5.983106 12.756651 3
45 C 13.653174 6.469894 15.310459 3
46 C 10.918665 6.466783 15.307654 3
47 C 9.593431 8.172888 16.832932 3
48 C 7.380595 9.448115 15.855805 3
49 C 5.717850 13.511137 12.748221 3
50 C 6.559768 14.000512 15.303582 3
51 C 7.377447 12.002851 16.831172 3
52 C 9.587565 12.307091 18.412006 3
53 C 10.956843 9.940081 18.413179 3
54 C 13.600963 9.943153 18.415966 3
55 C 14.971659 8.178465 16.838969 3
56 C 17.183534 9.458338 15.866299 3
57 C 18.004576 8.987203 13.397278 3
58 C 13.659134 9.969048 6.153398 3
59 C 18.007071 10.566258 9.263407 3
60 C 7.936965 7.211120 11.807086 3
****************************************************************
NUMBER OF STATES: 120
NUMBER OF ELECTRONS: 240.00000
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 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
============================================================
| Pseudopotential Report Sat Nov 21 13:36:12 1998 |
| Martins-Trouiller Type |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Valence Charge : 4 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| n l Rc occ energy |
| 2 S 1.200 2.0000 -.50506 |
| 2 P 1.200 .6667 -.19451 |
| Radial Functions Stored on Logarithmic Grids |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 1155 9167 2 54 210 2 1
1 1153 9167 2 54 210 2 1
2 1153 9165 3 54 210 2 1
3 1153 9163 2 54 210 1 1
4 1153 9161 2 54 210 2 1
5 1155 9163 2 54 210 2 1
6 1155 9161 3 54 210 2 1
7 1155 9157 2 54 210 2 1
8 1155 9157 2 54 210 2 1
9 1155 9165 2 54 210 2 1
10 1155 9161 3 54 210 2 1
11 1153 9159 2 54 210 1 1
12 1153 9161 2 54 210 2 1
13 1153 9167 2 54 210 2 1
14 1151 9167 3 54 210 2 1
15 1151 9161 2 54 210 2 1
16 1149 9157 2 54 210 2 1
17 1149 9171 2 54 210 2 1
18 1149 9163 3 54 210 2 1
19 1146 9165 2 52 210 1 1
20 1146 9163 2 52 210 2 1
21 1146 9165 2 52 210 2 1
22 1148 9163 3 52 210 2 1
23 1148 9161 2 52 210 2 1
24 1148 9163 2 52 210 2 1
25 1148 9163 2 52 210 2 1
26 1148 9114 3 51 209 2 1
27 1146 9165 2 52 210 1 1
28 1146 9163 2 52 210 2 1
29 1146 9171 2 52 210 2 1
30 1144 9171 3 52 210 2 1
31 1144 9167 2 52 210 2 1
32 1144 9163 2 52 210 2 1
34 1144 9163 3 52 210 2 1
35 1144 9169 2 52 210 1 1
36 1146 9163 2 52 210 2 1
37 1146 9167 2 52 210 2 1
38 1146 9165 3 52 210 2 1
39 1146 9171 2 52 210 2 1
40 1146 9167 2 52 210 2 1
41 1146 9169 2 52 210 2 1
42 1146 9171 3 52 210 2 1
43 1146 9169 2 52 210 1 1
44 1146 9177 2 52 210 2 1
45 1148 9169 2 52 210 2 1
46 1148 9175 3 52 210 2 1
47 1148 9169 2 52 210 2 1
48 1148 9175 2 52 210 2 1
49 1148 9173 2 52 210 2 1
50 1148 9173 3 52 210 2 1
51 1144 9173 2 52 210 1 1
52 1144 9169 2 52 210 2 1
53 1144 9169 2 52 210 2 1
54 1144 9167 3 52 210 2 1
55 1144 9165 2 52 210 2 1
56 1148 9167 2 52 210 2 1
57 1148 9174 2 52 212 2 1
58 1146 9174 3 52 212 2 1
59 1146 9170 2 52 212 1 1
60 1146 9164 2 52 212 2 1
61 1148 9168 2 52 212 2 1
62 1146 9164 3 52 212 2 1
63 1146 9168 2 52 212 2 1
G=0 COMPONENT ON PROCESSOR : 26
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| PROGSIZE DATA= 2.36 MByte / STACK= 0.08 MByte
*** RGGEN| PROGSIZE DATA= 2.56 MByte / STACK= 0.08 MByte
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 24.56644
CELL DIMENSION: 24.5664 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 14826.08768
LATTICE VECTOR A1(BOHR): 24.5664 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 24.5664 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 24.5664
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0407 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0407 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0407
REAL SPACE MESH: 144 144 144
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 73483
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 586592
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 9167
****************************************************************
*** RINFORCE| PROGSIZE DATA= 3.05 MByte / STACK= 0.08 MByte
*** FFTPRP| PROGSIZE DATA= 4.98 MByte / STACK= 0.08 MByte
*** CLUSTER| PROGSIZE DATA= 6.02 MByte / STACK= 0.08 MByte
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
INITIALIZATION TIME: 33.73 SECONDS
*** GMOPTS| PROGSIZE DATA= 6.83 MByte / STACK= 0.08 MByte
RESTART INFORMATION READ ON FILE ./RESTART.1
*** PHFAC| PROGSIZE DATA= 11.48 MByte / STACK= 0.08 MByte
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
...
CPU TIME FOR INITIALIZATION 479.36 SECONDS
================================================================
= GEOMETRY OPTIMIZATION =
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 240.000000
IN R-SPACE = 240.000000
(K+E1+L+N+X) TOTAL ENERGY = -340.98501858 A.U.
(K) KINETIC ENERGY = 253.08865827 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -303.81055666 A.U.
(S) ESELF = 319.15382432 A.U.
(R) ESR = 13.05648116 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -220.95428410 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 35.37487334 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -104.68370943 A.U.
GRADIENT CORRECTION ENERGY = -1.02568508 A.U.
NFI GNMAX GEMAX ETOT DETOT TCPU
1 0.004544 0.000010 -340.98502 0.000000 52.87
2 0.004445 0.000009 -340.98502 -0.000001 53.59
3 0.004355 0.000009 -340.98502 -0.000001 54.00
4 0.004271 0.000009 -340.98502 -0.000001 54.31
5 0.004195 0.000009 -340.98502 -0.000001 53.03
6 0.004125 0.000010 -340.98503 -0.000001 53.65
7 0.004062 0.000010 -340.98503 -0.000001 54.02
8 0.004003 0.000011 -340.98503 -0.000001 50.24
9 0.003948 0.000012 -340.98503 -0.000001 53.38
10 0.003898 0.000013 -340.98503 -0.000001 53.77
11 0.003851 0.000014 -340.98503 -0.000001 54.11
12 0.003808 0.000015 -340.98503 -0.000001 38.29
13 0.003768 0.000016 -340.98503 -0.000001 50.73
14 0.003734 0.000017 -340.98503 -0.000001 54.59
15 0.003702 0.000017 -340.98504 -0.000001 51.95
16 0.003672 0.000018 -340.98504 -0.000001 53.62
17 0.003644 0.000018 -340.98504 -0.000001 53.41
18 0.003618 0.000019 -340.98504 -0.000001 54.32
:
19 0.003594 0.000019 -340.98504 -0.000001 57.00
20 0.003571 0.000020 -340.98504 -0.000001 49.39
21 0.003550 0.000020 -340.98504 -0.000001 54.23
22 0.003531 0.000021 -340.98504 -0.000001 53.62
23 0.003512 0.000021 -340.98504 -0.000001 54.13
24 0.003495 0.000021 -340.98505 -0.000001 53.33
25 0.003479 0.000021 -340.98505 -0.000001 54.59
26 0.003463 0.000022 -340.98505 -0.000001 55.11
27 0.003449 0.000022 -340.98505 -0.000001 52.61
28 0.003436 0.000022 -340.98505 -0.000001 55.30
29 0.003423 0.000022 -340.98505 -0.000001 52.19
30 0.003411 0.000022 -340.98505 -0.000001 52.48
31 0.003400 0.000023 -340.98505 -0.000001 54.07
32 0.003389 0.000023 -340.98505 -0.000001 51.60
33 0.003379 0.000023 -340.98505 -0.000001 51.43
34 0.003369 0.000023 -340.98506 -0.000001 52.29
35 0.003360 0.000023 -340.98506 -0.000001 51.07
36 0.003351 0.000023 -340.98506 -0.000001 52.80
37 0.003343 0.000023 -340.98506 -0.000001 52.37
38 0.003335 0.000023 -340.98506 -0.000001 50.79
39 0.003328 0.000023 -340.98506 -0.000001 51.62
40 0.003321 0.000023 -340.98506 -0.000001 54.31
41 0.003314 0.000024 -340.98506 -0.000001 53.58
42 0.003307 0.000024 -340.98506 -0.000001 51.96
43 0.003301 0.000024 -340.98506 -0.000001 52.37
44 0.003295 0.000024 -340.98507 -0.000001 49.45
45 0.003289 0.000024 -340.98507 -0.000001 50.26
46 0.003284 0.000024 -340.98507 -0.000001 52.03
47 0.003279 0.000024 -340.98507 -0.000001 53.27
48 0.003274 0.000024 -340.98507 -0.000001 54.13
49 0.003269 0.000024 -340.98507 -0.000001 53.32
50 0.003264 0.000024 -340.98507 -0.000001 51.68
51 0.003260 0.000024 -340.98507 -0.000001 52.33
52 0.003255 0.000024 -340.98507 -0.000001 53.68
53 0.003251 0.000024 -340.98507 -0.000001 54.34
54 0.003247 0.000024 -340.98508 -0.000001 52.26
55 0.003243 0.000024 -340.98508 -0.000001 55.39
56 0.003239 0.000024 -340.98508 -0.000001 51.30
57 0.003236 0.000024 -340.98508 -0.000001 53.05
58 0.003232 0.000024 -340.98508 -0.000001 53.44
59 0.003229 0.000024 -340.98508 -0.000001 50.65
60 0.003225 0.000024 -340.98508 -0.000001 53.76
61 0.003222 0.000024 -340.98508 -0.000001 55.64
62 0.003219 0.000024 -340.98508 -0.000001 51.13
...
266 0.002883 0.000021 -340.98526 -0.000001 56.33
267 0.002882 0.000021 -340.98526 -0.000001 53.74
268 0.002881 0.000021 -340.98526 -0.000001 52.45
269 0.002879 0.000021 -340.98526 -0.000001 52.32
270 0.002878 0.000021 -340.98526 -0.000001 52.79
271 0.002877 0.000021 -340.98526 -0.000001 53.31
272 0.002875 0.000021 -340.98526 -0.000001 53.98
273 0.002874 0.000021 -340.98527 -0.000001 56.11
274 0.002873 0.000021 -340.98527 -0.000001 55.83
275 0.002871 0.000021 -340.98527 -0.000001 54.63
276 0.002870 0.000021 -340.98527 -0.000001 53.78
277 0.002869 0.000021 -340.98527 -0.000001 53.58
278 0.002867 0.000021 -340.98527 -0.000001 53.45
279 0.002866 0.000021 -340.98527 -0.000001 55.07
280 0.002865 0.000021 -340.98527 -0.000001 55.44
281 0.002864 0.000021 -340.98527 -0.000001 41.30
282 0.002862 0.000021 -340.98527 -0.000001 54.69
283 0.002861 0.000021 -340.98527 -0.000001 53.67
284 0.002860 0.000021 -340.98527 -0.000001 51.83
285 0.002858 0.000021 -340.98527 -0.000001 52.56
****************************************************************
* *
* JOB LIMIT TIME EXCEEDED FOR A NEW LOOP *
* *
****************************************************************
* THE JOB TIME LIMIT IS: 0.000 SECONDS *
* THE TIME OF THE LAST LOOP IS: ************* SECONDS *
* THE REMAINING JOB TIME IS: ************* SECONDS *
* THE COMMAND WAS ISSUED AT Fri Dec 5 19:01:18 2003 *
* *
****************************************************************
****************************************************************
* *
* JOB LIMIT TIME EXCEEDED FOR A NEW LOOP *
* *
****************************************************************
* THE JOB TIME LIMIT IS: 0.000 SECONDS *
* THE TIME OF THE LAST LOOP IS: ************* SECONDS *
* THE REMAINING JOB TIME IS: ************* SECONDS *
* THE COMMAND WAS ISSUED AT Fri Dec 5 19:01:19 2003 *
* *
****************************************************************
================================================================
= END OF GEOMETRY OPTIMIZATION =
================================================================
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 16.6284 17.3553 12.7589 0.302E-03 -0.283E-02 0.586E-03
2 C 18.0007 15.5909 11.1809 -0.123E-02 -0.662E-03 0.236E-02
3 C 17.1871 15.1186 8.7112 -0.239E-02 -0.716E-03 -0.127E-02
4 C 14.9732 16.3941 7.7326 0.641E-03 -0.263E-02 0.179E-03
5 C 13.6482 18.0982 9.2573 -0.169E-02 -0.380E-03 0.215E-02
6 C 14.4900 18.5871 11.8141 -0.262E-02 -0.923E-03 -0.804E-03
7 C 16.6262 16.3798 15.3148 0.680E-03 -0.133E-02 -0.187E-02
8 C 17.9974 14.0122 15.3166 -0.130E-02 0.146E-02 -0.230E-02
9 C 18.8459 13.5247 12.7618 -0.198E-02 0.171E-02 0.614E-03
10 C 18.8493 11.0557 11.8193 -0.197E-02 -0.165E-02 -0.585E-03
11 C 17.1911 12.5631 7.7349 -0.261E-02 0.156E-02 0.282E-03
12 C 13.6091 14.6265 6.1518 0.184E-02 -0.687E-03 0.200E-02
13 C 10.9663 14.6239 6.1486 -0.184E-02 -0.692E-03 0.194E-02
14 C 9.5953 16.3883 7.7267 -0.569E-03 -0.268E-02 0.117E-03
15 C 10.9128 18.0954 9.2543 0.161E-02 -0.374E-03 0.213E-02
16 C 10.0645 18.5822 11.8094 0.265E-02 -0.932E-03 -0.830E-03
17 C 12.2752 18.8871 13.3915 0.893E-05 -0.110E-02 -0.258E-02
18 C 12.2734 17.9456 15.8609 0.130E-04 -0.276E-02 0.119E-02
19 C 14.4867 16.6699 16.8395 -0.245E-02 -0.119E-02 0.882E-04
20 C 17.1809 12.0141 16.8416 -0.261E-02 -0.148E-02 -0.355E-03
21 C 14.9656 12.3136 18.4185 0.331E-03 -0.181E-02 -0.187E-02
22 C 13.6420 14.6012 18.4175 -0.152E-02 0.130E-02 -0.204E-02
23 C 10.9062 14.5982 18.4146 0.147E-02 0.129E-02 -0.203E-02
24 C 10.0607 16.6652 16.8346 0.244E-02 -0.119E-02 0.689E-04
25 C 7.9250 16.3708 15.3055 -0.709E-03 -0.130E-02 -0.191E-02
26 C 7.9266 17.3460 12.7497 -0.299E-03 -0.286E-02 0.591E-03
27 C 6.5620 15.5787 11.1689 0.128E-02 -0.614E-03 0.239E-02
28 C 7.3824 15.1081 8.7013 0.250E-02 -0.664E-03 -0.124E-02
29 C 14.9796 12.2589 6.1532 0.432E-03 0.183E-02 0.187E-02
30 C 7.9394 8.1870 9.2518 -0.763E-03 0.140E-02 0.186E-02
31 C 10.0790 7.8980 7.7276 0.233E-02 0.125E-02 -0.606E-06
32 C 12.2926 6.6224 8.7057 -0.329E-04 0.284E-02 -0.122E-02
33 C 12.2909 5.6790 11.1742 -0.134E-04 0.113E-02 0.255E-02
34 C 10.0758 5.9777 12.7517 0.262E-02 0.832E-03 0.800E-03
35 C 6.5660 8.9747 13.3859 0.133E-02 0.547E-03 -0.232E-02
36 C 5.7207 11.0415 11.8055 0.197E-02 -0.170E-02 -0.541E-03
37 C 6.5691 10.5546 9.2504 0.141E-02 -0.149E-02 0.224E-02
38 C 7.3852 12.5527 7.7250 0.258E-02 0.151E-02 0.335E-03
39 C 9.6005 12.2537 6.1480 -0.341E-03 0.190E-02 0.194E-02
40 C 10.9242 9.9666 6.1494 0.155E-02 -0.123E-02 0.201E-02
41 C 14.5055 7.9027 7.7325 -0.240E-02 0.124E-02 -0.735E-04
42 C 16.6413 8.1965 9.2615 0.702E-03 0.137E-02 0.192E-02
43 C 16.6402 7.2198 11.8169 0.331E-03 0.280E-02 -0.560E-03
44 C 14.5020 5.9829 12.7563 -0.268E-02 0.834E-03 0.804E-03
45 C 13.6538 6.4698 15.3113 -0.160E-02 0.301E-03 -0.224E-02
46 C 10.9181 6.4667 15.3085 0.165E-02 0.282E-03 -0.221E-02
47 C 9.5937 8.1719 16.8330 -0.627E-03 0.260E-02 -0.238E-03
48 C 7.3798 9.4478 15.8553 0.235E-02 0.794E-03 0.131E-02
49 C 5.7172 13.5105 12.7480 0.193E-02 0.166E-02 0.650E-03
50 C 6.5593 14.0000 15.3044 0.137E-02 0.143E-02 -0.227E-02
51 C 7.3765 12.0034 16.8312 0.268E-02 -0.158E-02 -0.313E-03
52 C 9.5877 12.3078 18.4127 -0.338E-03 -0.184E-02 -0.189E-02
53 C 10.9576 9.9399 18.4139 -0.193E-02 0.660E-03 -0.198E-02
54 C 13.6003 9.9429 18.4166 0.185E-02 0.737E-03 -0.197E-02
55 C 14.9714 8.1775 16.8390 0.656E-03 0.258E-02 -0.191E-03
56 C 17.1844 9.4581 15.8658 -0.246E-02 0.674E-03 0.133E-02
57 C 18.0050 8.9870 13.3982 -0.124E-02 0.571E-03 -0.236E-02
58 C 13.6597 9.9695 6.1527 -0.158E-02 -0.120E-02 0.207E-02
59 C 18.0075 10.5668 9.2626 -0.136E-02 -0.142E-02 0.226E-02
60 C 7.9372 7.2101 11.8073 -0.374E-03 0.281E-02 -0.608E-03
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 2.06283E-05 NORM = 1.70683E-06
NUCLEAR GRADIENT:
MAX. COMPONENT = 2.85707E-03 NORM = 1.61614E-03
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 240.000000
IN R-SPACE = 240.000000
(K+E1+L+N+X) TOTAL ENERGY = -340.98527481 A.U.
(K) KINETIC ENERGY = 253.06641436 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -303.81544309 A.U.
(S) ESELF = 319.15382432 A.U.
(R) ESR = 13.05081528 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -220.93215376 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 35.37422131 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -104.67831363 A.U.
GRADIENT CORRECTION ENERGY = -1.02571867 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
EIGRB 1100040 SCR 333909
SCR 333909 C2 277208
C0 277208 CA 147066
:
ICMP 147066 ICMP 147066
CA 146966 EIGR 138600
----------------------------------------------------------------
[PEAK NUMBER 92] PEAK MEMORY 3301093 = 26.4 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
FFTCOM 54055 11898.77 11990.84
GLOSUM 2861 1280.07 1723.92
S_INVFFT 34320 655.47 634.36
R_WFNIO 1 477.21 672.06
S_FWFFT 17160 355.21 336.81
SUMFNL 286 170.95 223.56
FFT-G/S 108110 156.79 76.21
VPSI 286 141.74 331.05
RHOOFR 286 123.76 174.34
----------------------------------------------------------------
TOTAL TIME 15259.97 16163.15
****************************************************************
CPU TIME : 4 HOURS 23 MINUTES 19.20 SECONDS
ELAPSED TIME : 4 HOURS 40 MINUTES 50.93 SECONDS
PROGRAM CPMD ENDED AT: Fri Dec 5 19:02:26 2003
****************************************************************
* *
* JOB LIMIT TIME EXCEEDED FOR A NEW LOOP *
* *
****************************************************************
* THE JOB TIME LIMIT IS: 0.000 SECONDS *
* THE TIME OF THE LAST LOOP IS: ************* SECONDS *
* THE REMAINING JOB TIME IS: 6308553.305 SECONDS *
* THE COMMAND WAS ISSUED AT Fri Dec 5 19:02:26 2003 *
* *
****************************************************************
****************************************************************
* *
* CPMD RECEIVED THE SOFT EXIT REQUEST *
* THE COMMAND WAS ISSUED AT Fri Dec 5 19:02:26 2003 *
* *
****************************************************************
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 11481. BYTES 30240. =
= BROADCAST 2139. BYTES 1121. =
= GLOBAL SUMMATION 28830. BYTES 4583. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 189010. BYTES 54055. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 3.452 MB/S 100.580 SEC =
= BROADCAST 0.022 MB/S 107.470 SEC =
= GLOBAL SUMMATION 0.517 MB/S 1532.080 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 0.859 MB/S 11896.570 SEC =
= SYNCHRONISATION 435.570 SEC =
================================================================
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