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CP_GROUPS: we are using a 1 x 16 grid (groups x nprocs).
PROGRAM CPMD STARTED AT: Tue Sep 15 13:36:41 2015
SETCNST| USING: CODATA 2006 UNITS
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VERSION 3.15.3
COMPILED WITH GROMOS-AMBER QM/MM SUPPORT
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
Home Page: http://www.cpmd.org
Mailing List: cpmd-list@cpmd.org
E-mail: cpmd@cpmd.org
*** Feb 6 2015 -- 09:16:11 ***
THE INPUT FILE IS: test.inp
THIS JOB RUNS ON: r02-node02
THE CURRENT DIRECTORY IS:
/scratch/sb-it/ddossant/git/scitas-examples/Modules/cpmd-notddft
THE TEMPORARY DIRECTORY IS:
/tmp/231461
THE PROCESS ID IS: 17695
THE JOB WAS SUBMITTED BY: root
******************************************************************************
** INPUT FILE **
******************************************************************************
** &CPMD **
** WAVEFUNCTION OPTIMIZATION **
** RESTART GEOFILE NORESTART **
** CONVERGENCE ORBITALS **
** 1.0D-7 **
** RESTFILE **
** 1 **
** MIRROR **
** &END **
** &DFT **
** NEWCODE **
** FUNCTIONAL PBE **
** LR KERNEL PBE **
** &END **
** &SYSTEM **
** ANGSTROM **
** POISSON SOLVER TUCKERMAN **
** SYMMETRY **
** 0 **
** CELL ABSOLUTE **
** 16.0 16.0 10.0 0.0 0.0 0.0 **
** CUTOFF **
** 40.0 **
** &END **
** &ATOMS **
** *C_MT_PBE KLEINMAN-BYLANDER **
** LMAX=P **
** 13 **
** 0.9237 -1.0601 0.0027 **
** 2.0843 -1.8649 -0.0002 **
** 3.3579 -1.2699 0.0043 **
** 3.4828 0.1309 0.0057 **
** 2.3334 0.9497 -0.0005 **
** 1.0508 0.3566 0.0062 **
** -1.3303 0.6109 0.0068 **
** -1.5130 -0.7988 -0.0015 **
** -0.3700 -1.6250 -0.0035 **
** -2.8217 -1.3293 -0.0085 **
** -2.4522 1.4648 0.0085 **
** -3.7522 0.9240 0.0022 **
** -3.9356 -0.4707 -0.0064 **
** *O_MT_PBE KLEINMAN-BYLANDER **
** LMAX=P **
** 1 **
** 2.4589 2.2037 -0.0187 **
** *N_MT_PBE KLEINMAN-BYLANDER **
** LMAX=P **
** 1 **
** -0.0723 1.1264 0.0099 **
** *H_MT_PBE KLEINMAN-BYLANDER **
** LMAX=S **
** 9 **
** 4.4160 0.5501 0.0090 **
** 4.1945 -1.8581 0.0031 **
** 2.0132 -2.8854 -0.0071 **
** -0.4797 -2.6435 -0.0110 **
** -2.9737 -2.3414 -0.0151 **
** -4.8799 -0.8615 -0.0101 **
** -4.5657 1.5438 0.0039 **
** -2.3319 2.4803 0.0134 **
** 1.6418 2.8287 -0.0150 **
** &END **
******************************************************************************
******************************************************************************
SINGLE POINT DENSITY OPTIMIZATION
USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
PATH TO THE RESTART FILES: ./
RESTART FROM FILE GEOMETRY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 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-07
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)
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| SIZE OF THE PROGRAM IS 39900/ 412896 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 16.863337 13.114543 9.453732 3
2 C 19.056554 11.593691 9.448251 3
3 C 21.463309 12.718078 9.456755 3
4 C 21.699336 15.365207 9.459401 3
5 C 19.527284 16.912515 9.447685 3
6 C 17.103522 15.791718 9.460346 3
7 C 12.603895 16.272275 9.461480 3
8 C 12.258642 13.608328 9.445795 3
9 C 14.418599 12.047037 9.442015 3
10 C 9.785557 12.605829 9.432567 3
11 C 10.483811 17.885912 9.464692 3
12 C 8.027167 16.863949 9.452787 3
13 C 7.680591 14.228348 9.436535 3
14 O 19.764445 19.282231 9.413292 3
15 N 14.981170 17.246429 9.467338 3
16 H 23.462828 16.157380 9.465637 3
17 H 23.044254 11.606542 9.454488 3
18 H 18.922194 9.665226 9.435212 3
19 H 14.211296 10.122351 9.427842 3
20 H 9.498319 10.693237 9.420095 3
21 H 5.896123 13.489843 9.429543 3
22 H 6.489875 18.035201 9.455999 3
23 H 10.711145 19.804929 9.473952 3
24 H 18.220350 20.463310 9.420284 3
****************************************************************
NUMBER OF STATES: 36
NUMBER OF ELECTRONS: 72.00000
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
============================================================
| Pseudopotential Report Mon Sep 17 12:03:11 2001 |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 2.0000 |
| Full Potential Total Energy -37.748221 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.2300 -0.50506 |
| 2 P 1.2300 -0.19451 |
| 3 D 1.2300 -0.19451 |
| Number of Mesh Points : 615 |
| Pseudoatom Total Energy -5.361882 |
============================================================
============================================================
| Pseudopotential Report Tue Nov 12 09:58:06 1996 |
------------------------------------------------------------
| Atomic Symbol : O |
| Atomic Number : 8 |
| Number of core states : 1 |
| 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 |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 4.0000 |
| Full Potential Total Energy -74.943856 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.0500 -.87882 |
| 2 P 1.0500 -.33215 |
| 3 D 1.0500 -.33215 |
| Number of Mesh Points : 631 |
| Pseudoatom Total Energy -15.773631 |
============================================================
============================================================
| Pseudopotential Report Mon Sep 17 12:02:26 2001 |
------------------------------------------------------------
| Atomic Symbol : N |
| Atomic Number : 7 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 3.0000 |
| Full Potential Total Energy -54.420394 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.1200 -0.68204 |
| 2 P 1.1200 -0.26082 |
| 3 D 1.1200 -0.26082 |
| Number of Mesh Points : 624 |
| Pseudoatom Total Energy -9.647042 |
============================================================
============================================================
| Pseudopotential Report Mon Jun 3 16:31:29 2002 |
| Martins-Trouiller Type |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Valence Charge : 1 |
| Number of valence states : 1 |
| 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 |
| 1 S .500 1.0000 -.23879 |
| Radial Functions Stored on Logarithmic Grids |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* O 15.9994 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* N 14.0067 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 2305 18443 8 114 454 2 1
1 2307 18439 8 114 454 2 1
2 2307 18443 8 114 454 3 1
3 2309 18395 8 113 453 2 1
4 2309 18453 8 114 454 2 1
5 2301 18443 8 114 454 2 1
6 2305 18453 8 114 454 3 1
7 2305 18447 8 114 454 2 1
8 2303 18453 8 114 454 2 1
9 2303 18445 8 114 454 2 1
10 2296 18453 8 112 454 3 1
11 2300 18449 8 112 454 2 1
12 2300 18457 8 112 454 2 1
13 2302 18467 8 112 454 2 1
14 2306 18463 8 112 454 3 1
15 2308 18474 8 112 456 2 1
G=0 COMPONENT ON PROCESSOR : 3
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
***LOADPA| SIZE OF THE PROGRAM IS 53104/ 417552 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
***RGGEN| SIZE OF THE PROGRAM IS 53744/ 418188 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 30.23562
CELL DIMENSION: 30.2356 1.0000 0.6250 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 17275.73631
LATTICE VECTOR A1(BOHR): 30.2356 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 30.2356 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8973
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0331 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0331 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0529
REAL SPACE MESH: 128 128 80
WAVEFUNCTION CUTOFF(RYDBERG): 40.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 36866
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 295177
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 56052/ 421220 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 56688/ 419064 kBYTES ***
*** CLUSTER| SIZE OF THE PROGRAM IS 66724/ 422856 kBYTES ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
N SLATER ORBITALS
2S ALPHA= 1.9237 OCCUPATION= 2.00
2P ALPHA= 1.9170 OCCUPATION= 3.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 0.70 SECONDS
*** WFOPTS| SIZE OF THE PROGRAM IS 66964/ 437992 kBYTES ***
ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY
*** PHFAC| SIZE OF THE PROGRAM IS 67140/ 445028 kBYTES ***
NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
*** ATOMWF| SIZE OF THE PROGRAM IS 68012/ 447512 kBYTES ***
ATRHO| CHARGE(R-SPACE): 72.000000 (G-SPACE): 72.000000
ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 16.418639 13.467500 5.904009
2 C 18.851609 12.489064 5.205212
3 C 20.891028 12.748585 6.790540
4 C 20.749469 14.090867 9.160415
5 C 18.473730 15.150186 9.937391
6 C 16.280692 14.800700 8.350878
7 C 12.231729 16.294523 7.573211
8 C 12.162329 15.058853 5.045969
9 C 14.183430 13.512814 4.371849
10 C 10.039312 15.515079 3.452950
11 C 10.191559 17.930777 8.261749
12 C 8.170723 18.374616 6.653896
13 C 8.066023 17.200165 4.185334
14 O 18.219221 16.611693 12.045734
15 N 14.153852 15.939128 9.243993
16 H 22.520404 14.403594 10.193259
17 H 22.717450 11.994012 6.095400
18 H 19.009766 11.545827 3.359631
19 H 13.806967 12.342276 2.728206
20 H 10.130244 14.815511 1.513966
21 H 6.521308 17.363111 2.833903
22 H 6.746399 19.817257 7.046504
23 H 10.251316 18.717751 10.232940
24 H 16.394000 17.087511 11.959212
****************************************************************
TIME FOR WAVEFUNCTION INITIALIZATION: 0.88 SECONDS
*** RWFOPT| SIZE OF THE PROGRAM IS 81084/ 452516 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 72.0000000000
IN R-SPACE = 72.0000000000
(K+E1+L+N+X) TOTAL ENERGY = -102.30320205 A.U.
(K) KINETIC ENERGY = 66.88009685 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -86.60003450 A.U.
(S) ESELF = 92.42162829 A.U.
(R) ESR = 4.53297944 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -65.18397519 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 13.28429102 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -30.68358024 A.U.
GRADIENT CORRECTION ENERGY = -0.40775833 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 3.064E-02 3.239E-03 -102.303202 0.000E+00 0.56
2 3.506E-02 1.145E-03 -103.944801 -1.642E+00 0.32
3 1.141E-02 6.640E-04 -104.171072 -2.263E-01 0.31
4 1.135E-02 3.426E-04 -104.238467 -6.740E-02 0.29
5 7.377E-03 2.301E-04 -104.261224 -2.276E-02 0.29
6 3.633E-03 1.800E-04 -104.273241 -1.202E-02 0.30
7 3.010E-03 1.461E-04 -104.281760 -8.519E-03 0.29
8 2.379E-03 1.118E-04 -104.290249 -8.489E-03 0.30
9 1.762E-03 8.068E-05 -104.297461 -7.212E-03 0.30
10 1.284E-03 6.060E-05 -104.301789 -4.328E-03 0.30
11 9.481E-04 4.843E-05 -104.304271 -2.481E-03 0.30
12 7.916E-04 3.977E-05 -104.305770 -1.499E-03 0.30
13 6.753E-04 3.250E-05 -104.306859 -1.089E-03 0.30
14 5.814E-04 2.671E-05 -104.307654 -7.953E-04 0.30
15 4.910E-04 2.201E-05 -104.308241 -5.865E-04 0.30
16 3.620E-04 1.677E-05 -104.308775 -5.348E-04 0.30
17 2.988E-04 1.276E-05 -104.309055 -2.793E-04 0.30
18 2.211E-04 9.452E-06 -104.309194 -1.399E-04 0.30
19 1.554E-04 6.891E-06 -104.309261 -6.631E-05 0.30
20 1.089E-04 5.080E-06 -104.309289 -2.818E-05 0.30
21 7.203E-05 3.634E-06 -104.309304 -1.460E-05 0.30
22 5.331E-05 2.616E-06 -104.309311 -7.330E-06 0.30
23 3.476E-05 1.958E-06 -104.309314 -3.451E-06 0.30
24 2.296E-05 1.459E-06 -104.309316 -2.003E-06 0.30
25 1.794E-05 1.102E-06 -104.309317 -1.108E-06 0.30
26 1.344E-05 8.211E-07 -104.309318 -6.597E-07 0.30
27 1.045E-05 6.108E-07 -104.309319 -3.823E-07 0.30
28 8.706E-06 4.683E-07 -104.309319 -1.980E-07 0.30
29 7.895E-06 3.747E-07 -104.309319 -9.923E-08 0.30
30 7.430E-06 3.090E-07 -104.309319 -6.111E-08 0.30
31 6.385E-06 2.609E-07 -104.309319 -4.098E-08 0.30
32 5.007E-06 2.234E-07 -104.309319 -3.239E-08 0.30
33 4.493E-06 1.924E-07 -104.309319 -2.743E-08 0.30
34 3.861E-06 1.649E-07 -104.309319 -2.353E-08 0.30
35 3.147E-06 1.384E-07 -104.309319 -2.104E-08 0.30
36 2.470E-06 1.137E-07 -104.309319 -1.619E-08 0.30
37 1.900E-06 9.232E-08 -104.309319 -1.101E-08 0.30
38 1.495E-06 7.547E-08 -104.309319 -6.649E-09 0.30
39 1.195E-06 6.235E-08 -104.309319 -3.969E-09 0.30
40 9.367E-07 5.166E-08 -104.309319 -2.608E-09 0.30
41 7.336E-07 4.235E-08 -104.309319 -1.833E-09 0.30
42 6.727E-07 3.399E-08 -104.309319 -1.274E-09 0.30
43 4.977E-07 2.685E-08 -104.309319 -8.171E-10 0.30
44 3.881E-07 2.094E-08 -104.309319 -4.936E-10 0.30
45 2.803E-07 1.642E-08 -104.309319 -2.736E-10 0.30
46 2.214E-07 1.296E-08 -104.309319 -1.543E-10 0.30
47 1.870E-07 1.034E-08 -104.309319 -8.595E-11 0.30
48 1.431E-07 8.373E-09 -104.309319 -5.184E-11 0.30
49 1.199E-07 6.926E-09 -104.309319 -3.357E-11 0.30
50 1.028E-07 5.829E-09 -104.309319 -2.434E-11 0.30
51 8.647E-08 4.938E-09 -104.309319 -1.833E-11 0.30
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
*** RWFOPT| SIZE OF THE PROGRAM IS 100740/ 458552 kBYTES ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 16.418639 13.467500 5.904009
2 C 18.851609 12.489064 5.205212
3 C 20.891028 12.748585 6.790540
4 C 20.749469 14.090867 9.160415
5 C 18.473730 15.150186 9.937391
6 C 16.280692 14.800700 8.350878
7 C 12.231729 16.294523 7.573211
8 C 12.162329 15.058853 5.045969
9 C 14.183430 13.512814 4.371849
10 C 10.039312 15.515079 3.452950
11 C 10.191559 17.930777 8.261749
12 C 8.170723 18.374616 6.653896
13 C 8.066023 17.200165 4.185334
14 O 18.219221 16.611693 12.045734
15 N 14.153852 15.939128 9.243993
16 H 22.520404 14.403594 10.193259
17 H 22.717450 11.994012 6.095400
18 H 19.009766 11.545827 3.359631
19 H 13.806967 12.342276 2.728206
20 H 10.130244 14.815511 1.513966
21 H 6.521308 17.363111 2.833903
22 H 6.746399 19.817257 7.046504
23 H 10.251316 18.717751 10.232940
24 H 16.394000 17.087511 11.959212
****************************************************************
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 8.64662E-08 NORM = 4.93766E-09
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 72.0000000000
IN R-SPACE = 72.0000000000
(K+E1+L+N+X) TOTAL ENERGY = -104.30931906 A.U.
(K) KINETIC ENERGY = 74.74407268 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -86.86588347 A.U.
(S) ESELF = 92.42162829 A.U.
(R) ESR = 4.53297944 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -71.64420384 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 10.96916896 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -31.51247339 A.U.
GRADIENT CORRECTION ENERGY = -0.46642586 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
XF 188082 VR 188082
GNL 321280 SCR 507401
CATOM 318090 CSCR 318090
GDE 207470 PME 829880
PSI 188082 ATWFR 401600
----------------------------------------------------------------
[PEAK NUMBER 96] PEAK MEMORY 4729176 = 37.8 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS SELF TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
CPMD 1 0.16 0.20 17.00 17.01
RWFOPT 1 0.03 0.04 16.38 16.41
UPDWF 51 0.04 0.05 15.44 15.44
FORCEDR 51 0.00 0.00 14.25 14.26
FORCES 51 0.03 0.03 14.25 14.26
INVFFTN 2084 7.61 7.69 7.61 7.69
FORCES_a 51 0.01 0.02 7.55 7.56
VPSI 75 0.77 0.79 6.60 6.60
FWFFTN 1218 4.08 4.15 4.08 4.15
RHOOFR 51 0.47 0.49 3.69 3.69
VOFRHOB 52 0.04 0.04 3.46 3.47
GCENER 52 0.72 0.74 1.59 1.59
GRADEN 52 0.18 0.19 1.06 1.07
ODIIS 51 0.92 0.95 0.94 0.96
INITRUN 1 0.00 0.02 0.81 0.87
RINITWF 1 0.00 0.01 0.81 0.85
ATOMWF 1 0.01 0.01 0.80 0.84
DIST_KSMAT 1 0.10 0.11 0.55 0.55
VOFRHOT 52 0.03 0.03 0.43 0.44
FORCES_b 51 0.01 0.02 0.37 0.37
RINIT 1 0.00 0.03 0.26 0.31
RGGEN 1 0.06 0.11 0.26 0.31
ORTHO 51 0.00 0.02 0.22 0.23
FNONLOC 75 0.17 0.19 0.21 0.23
RGS 51 0.18 0.20 0.21 0.23
XCENER 52 0.19 0.20 0.19 0.20
LOADPA 1 0.01 0.01 0.20 0.20
RNLSM 75 0.00 0.02 0.17 0.18
RNLSM1 75 0.15 0.16 0.17 0.18
ATRHO 1 0.05 0.06 0.10 0.13
OVLAP 51 0.04 0.06 0.10 0.11
RINFORCE 1 0.00 0.01 0.09 0.11
EICALC 52 0.10 0.10 0.10 0.10
ZHWWF 1 0.02 0.05 0.08 0.09
LOADPA_b 1 0.07 0.07 0.07 0.07
FORMFN 4 0.05 0.07 0.05 0.07
GLOSUM 340 0.04 0.07 0.04 0.07
OVLAP_grps_a 51 0.06 0.06 0.06 0.06
W_WFNIO 1 0.00 0.00 0.06 0.06
NUMPW 1 0.05 0.05 0.05 0.05
LOADPA_c 1 0.05 0.05 0.05 0.05
ROTATE 51 0.05 0.05 0.05 0.05
GORDER 1 0.04 0.04 0.04 0.04
GIVE_SCR_RWFOP 1 0.00 0.01 0.02 0.04
FNONLOC_grps_b 75 0.03 0.04 0.03 0.04
WRWFNS 1 0.03 0.03 0.03 0.03
SETBASIS 1 0.02 0.03 0.02 0.03
NLIN 4 0.03 0.03 0.03 0.03
GIVE_SCR_INITR 2 0.00 0.01 0.02 0.03
SUMFNL 75 0.02 0.03 0.02 0.03
ODIIS_grps_b 51 0.02 0.03 0.02 0.03
RGS_grps_b 51 0.02 0.03 0.02 0.03
PPENER 52 0.02 0.03 0.02 0.03
INITCLUST 1 0.01 0.01 0.02 0.03
LOADPA_a 1 0.03 0.03 0.03 0.03
GLOMAX 55 0.02 0.02 0.02 0.02
GIVE_SCR_RINIT 3 0.01 0.02 0.01 0.02
RGS_grps_a 51 0.02 0.02 0.02 0.02
SCREENB 1 0.01 0.01 0.02 0.02
FFTPRP 2 0.02 0.02 0.02 0.02
GSDISORTHO 1 0.02 0.02 0.02 0.02
OVLAP2 24 0.02 0.02 0.02 0.02
****************************************************************
ELAPSED TIME : 0 HOURS 0 MINUTES 17.12 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 90316/ 448100 kBYTES ***
PROGRAM CPMD ENDED AT: Tue Sep 15 13:36:58 2015
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 24750. BYTES 1095. =
= BROADCAST 14545. BYTES 415. =
= GLOBAL SUMMATION 1437. BYTES 894. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 333168. BYTES 3302. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 2914.064 MB/S 0.009 SEC =
= BROADCAST 1117.836 MB/S 0.005 SEC =
= GLOBAL SUMMATION 51.452 MB/S 0.100 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 1325.286 MB/S 0.830 SEC =
= SYNCHRONISATION 0.021 SEC =
================================================================
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