[CPMD-list] NaNQ on P690 & on P630
Dr. Balasubramanian Sundaram
bala at jncasr.ac.in
Sat Jul 26 11:49:22 CEST 2003
Dear Dr. Curioni and others,
Thanks for the replies.
1) As pointed out by Dr. Curioni, the
job (for the input file that I had attached in my previous mail)
runs fine for a smaller timestep of 4, or for a larger EMASS of 500.
Thanks!
2) Reg. NOSE parameters:
a) There was an awful mistake in the previous
input file of mine; I had given NOSE IONS keyword twice; the second line
was supposed to have been NOSE ELECTRONS.
b) The C-O stretch in CO_2 is around 2400 cm^{-1}. This was why we had
given a high frequency for the ion thermostat (so that it can
couple).
3) Incidentally, I had originally been using the uspp potential
(i.e., C_MT_GIA_BLYP and 008-O-gbl--sb.uspp, where the latter is a
uspp that I generated from the Vanderbilt code). This was the run
that ran "fine" for 716 steps (at which point I terminated the job)
on PC-IFC, but gave a NaNQ on P690 at around step
number 235. I am attaching the two output files and the input file
for these runs.
Thanks for all your suggestions. I appreciate them!
Best,
Bala
Alessandro Curioni wrote:
>
> Hello.
>
> First of all, a due answer for all the hard work of the ESSL developers:
> all this has nothing to do with ESSL FFT and
> ESSL has to be always used on IBM platform to obtain the best
> performances, especially if running in MIXED mode
> ( the best way to obtain outstanding performances on clustered p690).
> As I already pointed out, since CPMD is a very complex program, only the
> fact that changing a configure option seems to solve a problem doesn't
> mean that the problem is really solved and that was the reason, i.e. we
> have recently corrected some memory allocation problems that shown up only
> in MD + USPP, but were indeed very general.
>
> Coming back to your problem:
>
> Apart from the *strange* choice of the nose parameters, your problems
> are the TIMESTEP and EMASS
> you have chosen.
>
> The integration of the equation of motion is not stable for your system
> with TIMESTEP 5 and EMASS 400; the same
> run with the more reasonable choice of TIMESTEP 4 and EMASS 500 or
> TIMESTEP 3 and EMASS 400 run smoothly
> on the p690 with xlf7 or xlf8 (by the way, the full suite of cpmd tests
> doesn't show any problem with xlf 8) as well on intel-based linux cluster
> with intel or portland compilers.
>
> Your example with EMASS 400 and TIMESTEP 5 show instabilities in the
> integrations after 20 steps (check the value
> of EHAM that should be exactly conserved), these become evident in the
> p690 run, where you get the NaNQs.
> On intel based architectures, with the ifc compiled code you get an
> exception in the iterative orthognalization and a subsequent stop,
> whereas a pgf compiled code doesn't stop but goes on with numbers that have
> no meaning.
> This is simply do to a different way to treat exceptions by different
> compilers.
>
> Could you please re-run your dynamics using the TIMESTEP and EMASS I have
> suggested ?
> And also for completenes, could you send me the output of the run you were
> saying to work for thousands of step on IFC/Intel, since my tests confirms
> that the program stops with your input with ifc/intel after 26 steps.......
>
> I hope that this helps.
>
> PS
> If you want to make a dynamics that make sense, heat up the system
> gradually and choose NOSE parameters
> that allow some coupling.
>
> Alessandro CURIONI, PhD
> Research Staff Member
> Computational Biochemistry and Material Science group
> IBM Research Division - Zurich Research Laboratory
> Saumerstrasse 4
> 8003 Rueschlikon - Switzerland
> e-mail: cur at zurich.ibm.com
> www: www.zurich.ibm.com
> Tel: +41-1-7248633
> Fax: +41-1-7248958
-------------- next part --------------
&CPMD
MOLECULAR DYNAMICS
MAXSTEP
5000
STORE
10
TIMESTEP
5.0
EMASS
400.0
NOSE IONS
300 33
QUENCH BO
STRUCTURE BONDS ANGLES
&END
&SYSTEM
ANGSTROM
CELL
10.0 1.0 1.0 0.0 0.0 0.0
SYMMETRY
0
CUTOFF
25.0
&END
&DFT
FUNCTIONAL BLYP
GC-CUTOFF
5.0D-5
&END
&ATOMS
*C_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
1
0.0 0.0 0.0 6 0
*008-O-gbl--sb.uspp BINARY
LMAX=P
2
-1.188 0.00 0.00 8 0
1.188 0.00 0.00 8 0
&END
-------------- next part --------------
PROGRAM CPMD STARTED AT: Thu Jul 24 11:21:29 2003
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.7.1
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
*** Jun 27 2003 -- 18:16:54 ***
THE INPUT FILE IS: co2_md.in
THIS JOB RUNS ON: darbari
THE CURRENT DIRECTORY IS:
/home/moumita/CPMD/CPMD-3.7.1/co2/test
THE TEMPORARY DIRECTORY IS:
/home/moumita/CPMD/CPMD-3.7.1/co2/test
THE PROCESS ID IS: 7524
THE JOB WAS SUBMITTED BY: bala
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 5000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10 STEPS
STORE INTERMEDIATE RESULTS EVERY 5001 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
QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE
TRAJECTORIES ARE SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS)
TARGET TEMPERATURE(KELVIN): 3.000000E+02
CHARACTERISTIC FREQUENCY(CM**-1): 33.00
NOSE PARAMETERS
NUMBER OF THERMOSTATS (IONS) : 3
NUMBER OF THERMOSTATS (ELECTRONS) : 3
NUMBER OF THERMOSTATS (CELL) : 3
SCALING FOR ELEC. DOF : 6.00
NUMBER OF YOSHIDA-SUZUKI STEPS : 7
NUMBER OF INTEGRATION CYCLES (NIT): 1
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 5.00000E-05
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1748 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 9.448630 9.448630 9.448630 3
2 O 7.203635 9.448630 9.448630 3
3 O 11.693624 9.448630 9.448630 3
****************************************************************
NUMBER OF STATES: 8
NUMBER OF ELECTRONS: 16.00000
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
Carbon MT 2s2 2p2 BLYP rc =1.23 1.23
============================================================
| pseudopotential report: version 7.3.4 date 7- 1-2003 |
------------------------------------------------------------
| oxygen C-A + B88gx + LYPgc exchange-corr |
| z = 8.00 zv = 6.00 exfact = 1.00000 |
| etot = -31.57443 |
| index orbital occupation energy |
| 1 200 2.00 -1.75 |
| 2 210 4.00 -0.66 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| rinner = 0.80 for L= 2 |
| rinner = 0.80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.75 1.10 2 |
| 2 0 -0.20 1.10 2 |
| 3 1 -0.80 1.10 2 |
| 4 1 0.20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = 0.000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0111 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* O 15.9994 1.2000 NO VANDERBILT *
****************************************************************
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6992 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : HOCKNEY
COULOMB SMOOTHING RADIUS : 1.350
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 18.89726
CELL DIMENSION: 18.8973 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 6748.33304
LATTICE VECTOR A1(BOHR): 18.8973 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 18.8973 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8973
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0529 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0529 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0529
REAL SPACE MESH: 64 64 64
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7122
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 56901
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 56901
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 16004 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 22964 kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 25616 kBYTES ***
*** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 25628 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
INITIALIZATION TIME: 23.00 SECONDS
*** MDPT| THE NEW SIZE OF THE PROGRAM IS 25908 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 26112 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 26468 kBYTES ***
ATRHO| CHARGE(R-SPACE): 16.000000 (G-SPACE): 16.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.448630 9.448630 9.448630
2 O 7.203635 9.448630 9.448630
3 O 11.693624 9.448630 9.448630
****************************************************************
>>>>>>>> QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE <<<<<<<<
*** QUENBO| THE NEW SIZE OF THE PROGRAM IS 49864 kBYTES ***
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
NFI GEMAX CNORM ETOT DETOT TCPU
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 0.000
O 2 0.541
(K+E1+L+N+X) TOTAL ENERGY = -36.48462298 A.U.
(K) KINETIC ENERGY = 18.99027795 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -26.06955545 A.U.
(S) ESELF = 29.25576723 A.U.
(R) ESR = 1.31358638 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -33.47681644 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 13.28746166 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -9.21599071 A.U.
GRADIENT CORRECTION ENERGY = -0.48309109 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 1.160E-01 2.387E-02 -36.484623 -3.648E+01 5.00
2 1.062E-01 1.591E-02 -37.001104 0.000E+00 4.00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 0.000
O 2 0.209
(K+E1+L+N+X) TOTAL ENERGY = -37.00110422 A.U.
(K) KINETIC ENERGY = 16.05537272 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -27.70612231 A.U.
(S) ESELF = 29.25576723 A.U.
(R) ESR = 1.31358638 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -23.78596648 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 6.20253394 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -7.76692210 A.U.
GRADIENT CORRECTION ENERGY = -0.38036195 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
3 5.700E-02 3.052E-03 -37.521114 -5.200E-01 5.00
4 2.128E-02 1.322E-03 -37.554963 -3.385E-02 4.00
5 1.593E-02 7.120E-04 -37.562879 -7.916E-03 5.00
6 1.030E-02 4.653E-04 -37.565828 -2.949E-03 4.00
7 4.529E-03 2.976E-04 -37.566960 -1.132E-03 5.00
8 1.618E-03 1.921E-04 -37.567351 -3.914E-04 4.00
9 1.009E-03 1.160E-04 -37.567568 -2.166E-04 5.00
10 6.378E-04 6.487E-05 -37.567663 -9.478E-05 4.00
11 3.952E-04 3.812E-05 -37.567694 -3.088E-05 5.00
12 2.127E-04 2.374E-05 -37.567704 -1.063E-05 4.00
13 1.283E-04 1.471E-05 -37.567711 -6.797E-06 5.00
14 8.820E-05 7.653E-06 -37.567716 -4.972E-06 4.00
15 5.074E-05 3.776E-06 -37.567718 -1.713E-06 5.00
16 3.732E-05 1.801E-06 -37.567719 -1.078E-06 4.00
17 2.061E-05 9.117E-07 -37.567719 -4.456E-07 5.00
18 1.270E-05 5.050E-07 -37.567719 -1.100E-07 4.00
19 8.180E-06 2.780E-07 -37.567720 -4.627E-08 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
DEGREES OF FREEDOM FOR SYSTEM: 6
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.448630 9.448630 9.448630
2 O 7.203635 9.448630 9.448630
3 O 11.693624 9.448630 9.448630
****************************************************************
CPU TIME FOR INITIALIZATION: 97.00 SECONDS
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 9.4483 9.4496 9.4489 0.582E-02 -0.724E-02 -0.173E-02
2 O 7.2050 9.4479 9.4481 -0.516E-01 0.971E-02 0.766E-02
3 O 11.6925 9.4486 9.4490 0.445E-01 -0.120E-02 -0.561E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 0.000
O 2 0.335
(K+E1+L+N+X) TOTAL ENERGY = -37.56761064 A.U.
(K) KINETIC ENERGY = 17.95130634 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -27.03568847 A.U.
(S) ESELF = 29.25576723 A.U.
(R) ESR = 1.31736845 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -28.93391551 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 8.99859164 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -8.54790465 A.U.
GRADIENT CORRECTION ENERGY = -0.43752835 A.U.
NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU
1 0.00000 289.1 -37.56761 -37.56377 -37.56376 0.000 4.00
2 0.00004 272.4 -37.56748 -37.56380 -37.56375 0.000 5.00
3 0.00014 254.1 -37.56740 -37.56389 -37.56375 0.000 5.00
4 0.00025 238.5 -37.56736 -37.56400 -37.56375 0.000 5.00
5 0.00030 227.5 -37.56731 -37.56405 -37.56375 0.000 5.00
6 0.00028 221.3 -37.56723 -37.56403 -37.56375 0.000 4.00
7 0.00023 218.1 -37.56715 -37.56398 -37.56374 0.000 5.00
8 0.00018 215.6 -37.56706 -37.56392 -37.56374 0.000 5.00
9 0.00014 212.2 -37.56699 -37.56387 -37.56374 0.000 5.00
10 0.00011 206.9 -37.56691 -37.56385 -37.56373 0.000 4.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
11 0.00011 199.8 -37.56683 -37.56384 -37.56373 0.000 5.00
12 0.00011 191.6 -37.56675 -37.56384 -37.56372 0.000 5.00
13 0.00012 183.1 -37.56668 -37.56384 -37.56372 0.000 5.00
14 0.00013 174.8 -37.56659 -37.56383 -37.56370 0.000 4.00
15 0.00013 167.1 -37.56649 -37.56381 -37.56368 0.000 5.00
16 0.00013 159.9 -37.56640 -37.56378 -37.56366 0.000 5.00
17 0.00012 153.2 -37.56631 -37.56376 -37.56364 0.000 5.00
18 0.00012 146.7 -37.56624 -37.56374 -37.56362 0.000 5.00
19 0.00012 140.5 -37.56617 -37.56374 -37.56362 0.000 4.00
20 0.00011 134.6 -37.56613 -37.56375 -37.56364 0.000 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
21 0.00011 129.0 -37.56609 -37.56377 -37.56366 0.000 5.00
22 0.00010 123.7 -37.56606 -37.56378 -37.56368 0.001 5.00
23 0.00010 118.8 -37.56602 -37.56380 -37.56370 0.001 4.00
24 0.00010 114.2 -37.56598 -37.56380 -37.56370 0.001 5.00
25 0.00009 109.9 -37.56593 -37.56379 -37.56370 0.001 5.00
26 0.00009 105.9 -37.56588 -37.56378 -37.56369 0.001 5.00
27 0.00009 102.2 -37.56583 -37.56377 -37.56367 0.001 5.00
28 0.00009 98.8 -37.56579 -37.56375 -37.56366 0.001 4.00
29 0.00009 95.8 -37.56575 -37.56374 -37.56365 0.001 5.00
30 0.00009 93.3 -37.56572 -37.56373 -37.56364 0.001 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
31 0.00009 91.3 -37.56569 -37.56373 -37.56363 0.001 5.00
32 0.00009 89.7 -37.56567 -37.56372 -37.56363 0.001 4.00
33 0.00009 88.7 -37.56566 -37.56372 -37.56363 0.001 5.00
34 0.00009 88.1 -37.56566 -37.56372 -37.56363 0.001 5.00
35 0.00009 87.9 -37.56566 -37.56373 -37.56363 0.001 5.00
36 0.00010 88.1 -37.56566 -37.56373 -37.56363 0.001 5.00
37 0.00010 88.8 -37.56568 -37.56374 -37.56364 0.001 4.00
38 0.00010 89.8 -37.56569 -37.56374 -37.56364 0.001 5.00
39 0.00010 91.4 -37.56571 -37.56374 -37.56364 0.001 5.00
40 0.00010 93.4 -37.56573 -37.56374 -37.56364 0.001 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
41 0.00010 95.9 -37.56575 -37.56374 -37.56364 0.001 4.00
42 0.00010 98.8 -37.56577 -37.56374 -37.56364 0.001 5.00
43 0.00010 102.0 -37.56580 -37.56374 -37.56364 0.001 5.00
44 0.00010 105.6 -37.56584 -37.56374 -37.56364 0.001 5.00
45 0.00010 109.6 -37.56588 -37.56374 -37.56364 0.002 4.00
46 0.00010 113.8 -37.56592 -37.56374 -37.56364 0.002 5.00
47 0.00011 118.3 -37.56597 -37.56375 -37.56364 0.002 5.00
48 0.00011 123.0 -37.56602 -37.56375 -37.56364 0.002 5.00
49 0.00011 127.8 -37.56607 -37.56376 -37.56365 0.002 5.00
50 0.00011 132.9 -37.56612 -37.56376 -37.56365 0.002 4.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
51 0.00012 138.1 -37.56618 -37.56377 -37.56365 0.002 5.00
52 0.00013 143.5 -37.56624 -37.56378 -37.56366 0.002 5.00
53 0.00013 149.1 -37.56630 -37.56379 -37.56366 0.002 5.00
54 0.00013 154.8 -37.56636 -37.56380 -37.56366 0.002 4.00
55 0.00013 160.7 -37.56643 -37.56380 -37.56367 0.002 5.00
56 0.00014 166.7 -37.56649 -37.56381 -37.56367 0.002 5.00
57 0.00014 172.9 -37.56656 -37.56382 -37.56368 0.002 5.00
58 0.00014 179.0 -37.56662 -37.56383 -37.56369 0.002 5.00
59 0.00014 185.2 -37.56669 -37.56384 -37.56369 0.002 4.00
60 0.00015 191.2 -37.56676 -37.56385 -37.56370 0.002 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
61 0.00015 197.2 -37.56683 -37.56386 -37.56371 0.002 5.00
62 0.00015 203.1 -37.56690 -37.56387 -37.56372 0.002 5.00
63 0.00016 209.1 -37.56696 -37.56388 -37.56372 0.002 4.00
64 0.00016 215.0 -37.56703 -37.56389 -37.56373 0.003 5.00
65 0.00017 221.0 -37.56710 -37.56391 -37.56374 0.003 5.00
66 0.00017 226.9 -37.56717 -37.56392 -37.56375 0.003 5.00
67 0.00017 232.5 -37.56723 -37.56393 -37.56376 0.003 4.00
68 0.00017 238.0 -37.56729 -37.56394 -37.56377 0.003 5.00
69 0.00017 243.2 -37.56735 -37.56394 -37.56377 0.003 5.00
70 0.00017 248.1 -37.56741 -37.56395 -37.56378 0.003 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
71 0.00018 252.8 -37.56746 -37.56396 -37.56379 0.003 5.00
72 0.00018 257.3 -37.56751 -37.56397 -37.56379 0.003 4.00
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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682 0.00033 340.0 -37.56853 -37.56419 -37.56387 0.102 5.00
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690 0.00034 336.6 -37.56843 -37.56413 -37.56380 0.103 4.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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710 0.00031 272.3 -37.56769 -37.56400 -37.56369 0.109 5.00
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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712 0.00030 263.5 -37.56759 -37.56398 -37.56368 0.109 5.00
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715 0.00030 250.8 -37.56745 -37.56396 -37.56367 0.110 5.00
716 0.00030 246.5 -37.56740 -37.56396 -37.56366 0.111 5.00
-------------- next part --------------
PROGRAM CPMD STARTED AT: Sat Jul 26 09:39:28 2003
****** ****** **** **** ******
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** ******* ** ** ** **
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VERSION 3.7.1
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
*** Jul 25 2003 -- 15:01:38 ***
THE INPUT FILE IS: ./co2_md.in
THIS JOB RUNS ON: tf55
THE CURRENT DIRECTORY IS:
/home/others/jncasr/CPMD-3.7.1/co2/mono/uspp
THE TEMPORARY DIRECTORY IS:
/home/others/jncasr/CPMD-3.7.1/co2/mono/uspp
THE PROCESS ID IS: 213692
THE JOB WAS SUBMITTED BY: jncasr
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 5000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10 STEPS
STORE INTERMEDIATE RESULTS EVERY 5001 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
QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE
TRAJECTORIES ARE SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS: TEMPERATURE CONTROL (NOSE-HOOVER THERMOSTATS)
TARGET TEMPERATURE(KELVIN): 3.000000E+02
CHARACTERISTIC FREQUENCY(CM**-1): 33.00
NOSE PARAMETERS
NUMBER OF THERMOSTATS (IONS) : 3
NUMBER OF THERMOSTATS (ELECTRONS) : 3
NUMBER OF THERMOSTATS (CELL) : 3
SCALING FOR ELEC. DOF : 6.00
NUMBER OF YOSHIDA-SUZUKI STEPS : 7
NUMBER OF INTEGRATION CYCLES (NIT): 1
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = .66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 5.00000E-05
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: .004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 4152 KBytes ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 9.448630 9.448630 9.448630 3
2 O 7.203635 9.448630 9.448630 3
3 O 11.693624 9.448630 9.448630 3
****************************************************************
NUMBER OF STATES: 8
NUMBER OF ELECTRONS: 16.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
Carbon MT 2s2 2p2 BLYP rc =1.23 1.23
============================================================
| pseudopotential report: version 7.3.4 date 7-15-2003 |
------------------------------------------------------------
| oxygen C-A + B88gx + LYPgc exchange-corr |
| z = 8.00 zv = 6.00 exfact = 1.00000 |
| etot = -31.57443 |
| index orbital occupation energy |
| 1 200 2.00 -1.75 |
| 2 210 4.00 -.66 |
| keyps = 3 ifpcor = 0 |
| rinner = .80 for L= 1 |
| rinner = .80 for L= 2 |
| rinner = .80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.75 1.10 2 |
| 2 0 -.20 1.10 2 |
| 3 1 -.80 1.10 2 |
| 4 1 .20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* O 15.9994 1.2000 NO VANDERBILT *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 1781 14233 16 178 710 2 32
1 1779 14204 16 179 711 2 32
2 1778 14230 16 180 712 2 32
3 1784 14234 16 180 712 2 32
G=0 COMPONENT ON PROCESSOR : 1
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 24336 KBytes ***
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 24612 KBytes ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : HOCKNEY
COULOMB SMOOTHING RADIUS : 1.350
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 18.89726
CELL DIMENSION: 18.8973 1.0000 1.0000 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 6748.33304
LATTICE VECTOR A1(BOHR): 18.8973 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 18.8973 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 18.8973
RECIP. LAT. VEC. B1(2Pi/BOHR): .0529 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0529 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0529
REAL SPACE MESH: 64 64 64
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7122
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 56901
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 14233
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 28396 KBytes ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 28400 KBytes ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 28408 KBytes ***
*** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 28412 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
INITIALIZATION TIME: 52.25 SECONDS
*** MDPT| THE NEW SIZE OF THE PROGRAM IS 28476 KBytes ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 28508 KBytes ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 28508 KBytes ***
ATRHO| CHARGE(R-SPACE): 16.000000 (G-SPACE): 16.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.448630 9.448630 9.448630
2 O 7.203635 9.448630 9.448630
3 O 11.693624 9.448630 9.448630
****************************************************************
>>>>>>>> QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE <<<<<<<<
*** QUENBO| THE NEW SIZE OF THE PROGRAM IS 37588 KBytes ***
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
NFI GEMAX CNORM ETOT DETOT TCPU
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 .000
O 2 .541
(K+E1+L+N+X) TOTAL ENERGY = -36.48462325 A.U.
(K) KINETIC ENERGY = 18.99027807 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -26.06955357 A.U.
(S) ESELF = 29.25576607 A.U.
(R) ESR = 1.31358660 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -33.47681764 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 13.28746054 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -9.21599066 A.U.
GRADIENT CORRECTION ENERGY = -.48309108 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 1.160E-01 2.387E-02 -36.484623 -3.648E+01 3.32
2 1.079E-01 1.562E-02 -37.017958 0.000E+00 3.21
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 .000
O 2 .212
(K+E1+L+N+X) TOTAL ENERGY = -37.01795849 A.U.
(K) KINETIC ENERGY = 16.06521058 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -27.69981550 A.U.
(S) ESELF = 29.25576607 A.U.
(R) ESR = 1.31358660 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -23.86409397 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 6.25688609 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -7.77614568 A.U.
GRADIENT CORRECTION ENERGY = -.38101551 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
3 5.627E-02 3.046E-03 -37.521454 -5.035E-01 3.07
4 2.194E-02 1.393E-03 -37.554184 -3.273E-02 3.01
5 1.722E-02 7.384E-04 -37.562540 -8.356E-03 3.25
6 1.283E-02 4.834E-04 -37.565688 -3.148E-03 3.23
7 6.863E-03 3.148E-04 -37.566919 -1.231E-03 3.03
8 3.306E-03 2.061E-04 -37.567326 -4.069E-04 3.27
9 2.028E-03 1.246E-04 -37.567553 -2.269E-04 3.27
10 1.085E-03 6.819E-05 -37.567660 -1.072E-04 3.46
11 4.003E-04 3.807E-05 -37.567696 -3.531E-05 3.13
12 2.344E-04 2.407E-05 -37.567705 -9.559E-06 3.03
13 1.597E-04 1.509E-05 -37.567711 -5.775E-06 3.11
14 8.874E-05 8.565E-06 -37.567716 -4.708E-06 3.33
15 4.574E-05 4.178E-06 -37.567718 -2.046E-06 3.54
16 3.831E-05 2.160E-06 -37.567719 -1.178E-06 3.20
17 2.588E-05 9.892E-07 -37.567719 -5.653E-07 3.09
18 1.553E-05 5.520E-07 -37.567720 -1.478E-07 3.31
19 1.108E-05 2.867E-07 -37.567720 -5.262E-08 3.22
20 6.668E-06 1.858E-07 -37.567720 -2.953E-08 3.26
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
DEGREES OF FREEDOM FOR SYSTEM: 6
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 9.448630 9.448630 9.448630
2 O 7.203635 9.448630 9.448630
3 O 11.693624 9.448630 9.448630
****************************************************************
CPU TIME FOR INITIALIZATION: 73.04 SECONDS
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 9.4483 9.4496 9.4489 .582E-02 -.724E-02 -.173E-02
2 O 7.2050 9.4479 9.4481 -.516E-01 .971E-02 .766E-02
3 O 11.6925 9.4486 9.4490 .445E-01 -.120E-02 -.561E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 16.000000
IN R-SPACE = 16.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 .000
O 2 .335
(K+E1+L+N+X) TOTAL ENERGY = -37.56761070 A.U.
(K) KINETIC ENERGY = 17.95130537 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -27.03568737 A.U.
(S) ESELF = 29.25576607 A.U.
(R) ESR = 1.31736867 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -28.93391169 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 8.99858685 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -8.54790386 A.U.
GRADIENT CORRECTION ENERGY = -.43752835 A.U.
NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU
1 .00000 289.1 -37.56761 -37.56377 -37.56376 .000 3.57
2 .00004 272.4 -37.56748 -37.56380 -37.56375 .000 3.29
3 .00014 254.1 -37.56740 -37.56389 -37.56375 .000 2.95
4 .00025 238.5 -37.56736 -37.56400 -37.56375 .000 3.57
5 .00030 227.5 -37.56731 -37.56405 -37.56375 .000 3.40
6 .00028 221.3 -37.56723 -37.56403 -37.56375 .000 3.21
7 .00023 218.1 -37.56715 -37.56398 -37.56374 .000 3.09
8 .00018 215.6 -37.56706 -37.56392 -37.56374 .000 3.53
9 .00014 212.2 -37.56699 -37.56387 -37.56374 .000 3.27
10 .00011 206.9 -37.56691 -37.56385 -37.56373 .000 3.42
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
11 .00011 199.8 -37.56683 -37.56384 -37.56373 .000 3.35
12 .00011 191.6 -37.56675 -37.56384 -37.56372 .000 3.36
13 .00012 183.1 -37.56668 -37.56384 -37.56372 .000 3.22
14 .00013 174.8 -37.56659 -37.56383 -37.56370 .000 3.32
15 .00013 167.1 -37.56649 -37.56381 -37.56368 .000 3.32
16 .00013 159.9 -37.56640 -37.56378 -37.56366 .000 3.20
17 .00012 153.2 -37.56631 -37.56376 -37.56364 .000 3.54
18 .00012 146.7 -37.56624 -37.56374 -37.56362 .000 3.40
19 .00012 140.5 -37.56617 -37.56374 -37.56362 .000 3.47
20 .00011 134.6 -37.56613 -37.56375 -37.56364 .000 3.08
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
21 .00011 129.0 -37.56609 -37.56377 -37.56366 .000 3.66
22 .00010 123.7 -37.56606 -37.56378 -37.56368 .001 3.58
23 .00010 118.8 -37.56602 -37.56380 -37.56370 .001 3.16
24 .00010 114.2 -37.56598 -37.56380 -37.56370 .001 3.21
25 .00009 109.9 -37.56593 -37.56379 -37.56370 .001 3.30
26 .00009 105.9 -37.56588 -37.56378 -37.56369 .001 3.34
27 .00009 102.2 -37.56583 -37.56377 -37.56367 .001 3.25
28 .00009 98.8 -37.56579 -37.56375 -37.56366 .001 3.38
29 .00009 95.8 -37.56575 -37.56374 -37.56365 .001 3.56
30 .00009 93.3 -37.56571 -37.56373 -37.56364 .001 3.27
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
31 .00009 91.3 -37.56569 -37.56373 -37.56363 .001 3.31
32 .00009 89.7 -37.56567 -37.56372 -37.56363 .001 3.46
33 .00009 88.7 -37.56566 -37.56372 -37.56363 .001 3.51
34 .00009 88.1 -37.56566 -37.56372 -37.56363 .001 3.20
35 .00009 87.9 -37.56566 -37.56373 -37.56363 .001 3.12
36 .00010 88.1 -37.56566 -37.56373 -37.56363 .001 3.37
37 .00010 88.8 -37.56568 -37.56374 -37.56364 .001 3.22
38 .00010 89.8 -37.56569 -37.56374 -37.56364 .001 3.79
39 .00010 91.4 -37.56571 -37.56374 -37.56364 .001 3.17
40 .00010 93.4 -37.56573 -37.56374 -37.56364 .001 3.20
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
41 .00010 95.9 -37.56575 -37.56374 -37.56364 .001 3.30
42 .00010 98.8 -37.56577 -37.56374 -37.56364 .001 3.40
43 .00010 102.0 -37.56580 -37.56374 -37.56364 .001 3.13
44 .00010 105.6 -37.56584 -37.56374 -37.56364 .001 3.50
45 .00010 109.6 -37.56588 -37.56374 -37.56364 .002 3.43
46 .00010 113.8 -37.56592 -37.56374 -37.56364 .002 3.08
47 .00011 118.3 -37.56597 -37.56375 -37.56364 .002 3.20
48 .00011 123.0 -37.56602 -37.56375 -37.56364 .002 3.39
49 .00011 127.8 -37.56607 -37.56376 -37.56365 .002 3.48
50 .00011 132.9 -37.56612 -37.56376 -37.56365 .002 3.12
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
51 .00012 138.1 -37.56618 -37.56377 -37.56365 .002 3.13
52 .00013 143.5 -37.56624 -37.56378 -37.56366 .002 3.25
53 .00013 149.1 -37.56630 -37.56379 -37.56366 .002 3.23
54 .00013 154.8 -37.56636 -37.56380 -37.56366 .002 3.66
55 .00013 160.7 -37.56643 -37.56380 -37.56367 .002 3.27
56 .00014 166.7 -37.56649 -37.56381 -37.56367 .002 3.29
57 .00014 172.9 -37.56656 -37.56382 -37.56368 .002 3.42
58 .00014 179.0 -37.56662 -37.56383 -37.56369 .002 3.49
59 .00014 185.2 -37.56669 -37.56384 -37.56369 .002 3.45
60 .00015 191.2 -37.56676 -37.56385 -37.56370 .002 3.56
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
61 .00015 197.2 -37.56683 -37.56386 -37.56371 .002 3.40
62 .00015 203.1 -37.56690 -37.56387 -37.56372 .002 3.28
63 .00016 209.1 -37.56696 -37.56388 -37.56372 .002 3.34
64 .00016 215.0 -37.56703 -37.56389 -37.56373 .003 3.15
65 .00017 221.0 -37.56710 -37.56391 -37.56374 .003 3.27
66 .00017 226.9 -37.56717 -37.56392 -37.56375 .003 3.50
67 .00017 232.5 -37.56723 -37.56393 -37.56376 .003 3.54
68 .00017 238.0 -37.56729 -37.56394 -37.56377 .003 3.63
69 .00017 243.2 -37.56735 -37.56394 -37.56377 .003 3.36
70 .00017 248.1 -37.56741 -37.56395 -37.56378 .003 3.21
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
71 .00018 252.8 -37.56746 -37.56396 -37.56379 .003 3.27
72 .00018 257.3 -37.56751 -37.56397 -37.56379 .003 3.37
73 .00018 261.5 -37.56756 -37.56398 -37.56380 .003 3.48
74 .00019 265.5 -37.56761 -37.56399 -37.56381 .003 3.17
75 .00019 269.2 -37.56765 -37.56400 -37.56381 .003 3.06
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77 .00019 275.9 -37.56774 -37.56402 -37.56383 .003 3.16
78 .00020 279.0 -37.56779 -37.56404 -37.56384 .004 3.12
79 .00020 281.9 -37.56782 -37.56405 -37.56385 .004 3.54
80 .00019 284.6 -37.56786 -37.56406 -37.56386 .004 3.29
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
81 .00019 287.1 -37.56789 -37.56406 -37.56387 .004 3.15
82 .00019 289.1 -37.56791 -37.56407 -37.56388 .004 3.23
83 .00019 290.7 -37.56794 -37.56408 -37.56389 .004 3.29
84 .00019 291.7 -37.56796 -37.56409 -37.56390 .004 3.21
85 .00020 292.3 -37.56798 -37.56411 -37.56391 .004 3.30
86 .00020 292.5 -37.56800 -37.56412 -37.56392 .004 3.13
87 .00021 292.5 -37.56801 -37.56414 -37.56393 .004 3.39
88 .00021 292.3 -37.56802 -37.56415 -37.56394 .005 3.39
89 .00021 292.1 -37.56803 -37.56415 -37.56394 .005 3.04
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
91 .00020 291.3 -37.56803 -37.56417 -37.56396 .005 3.05
92 .00020 290.5 -37.56803 -37.56417 -37.56397 .005 3.38
93 .00020 289.1 -37.56803 -37.56418 -37.56398 .005 3.20
94 .00020 287.3 -37.56802 -37.56419 -37.56399 .005 3.21
95 .00020 285.1 -37.56801 -37.56420 -37.56400 .005 3.35
96 .00020 282.6 -37.56799 -37.56421 -37.56401 .005 3.64
97 .00020 279.9 -37.56798 -37.56422 -37.56402 .005 3.28
98 .00020 277.1 -37.56796 -37.56423 -37.56403 .006 3.13
99 .00020 274.2 -37.56794 -37.56424 -37.56404 .006 3.12
100 .00019 271.0 -37.56792 -37.56425 -37.56405 .006 3.37
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
101 .00019 267.5 -37.56789 -37.56425 -37.56406 .006 3.00
102 .00019 263.5 -37.56786 -37.56426 -37.56407 .006 3.20
103 .00019 259.1 -37.56783 -37.56427 -37.56408 .006 3.28
104 .00019 254.5 -37.56779 -37.56428 -37.56408 .006 3.29
105 .00020 249.8 -37.56776 -37.56429 -37.56409 .006 3.48
106 .00020 245.2 -37.56772 -37.56429 -37.56409 .007 3.35
107 .00019 240.6 -37.56767 -37.56429 -37.56410 .007 3.23
108 .00018 236.0 -37.56763 -37.56429 -37.56411 .007 3.40
109 .00018 231.3 -37.56759 -37.56430 -37.56412 .007 3.17
110 .00017 226.5 -37.56755 -37.56430 -37.56413 .007 3.04
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
111 .00017 221.2 -37.56751 -37.56431 -37.56414 .007 3.57
112 .00017 215.7 -37.56746 -37.56431 -37.56414 .007 3.33
113 .00016 209.8 -37.56741 -37.56432 -37.56415 .007 3.34
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116 .00017 191.4 -37.56726 -37.56435 -37.56417 .008 3.06
117 .00017 185.2 -37.56721 -37.56435 -37.56418 .008 3.27
118 .00017 179.2 -37.56715 -37.56435 -37.56418 .008 3.28
119 .00017 173.2 -37.56710 -37.56436 -37.56419 .008 3.51
120 .00017 167.4 -37.56705 -37.56436 -37.56420 .008 3.51
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
121 .00016 161.6 -37.56700 -37.56436 -37.56420 .008 3.21
122 .00016 155.9 -37.56694 -37.56436 -37.56421 .008 3.51
123 .00015 150.4 -37.56689 -37.56436 -37.56421 .008 2.99
124 .00015 144.8 -37.56684 -37.56437 -37.56422 .009 3.48
125 .00014 139.3 -37.56679 -37.56437 -37.56422 .009 3.53
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129 .00014 117.5 -37.56659 -37.56437 -37.56423 .009 3.37
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
131 .00013 107.3 -37.56648 -37.56437 -37.56423 .009 3.21
132 .00013 102.5 -37.56643 -37.56436 -37.56423 .009 3.39
133 .00013 98.1 -37.56638 -37.56435 -37.56423 .009 3.13
134 .00013 93.8 -37.56634 -37.56435 -37.56423 .009 3.18
135 .00012 89.7 -37.56630 -37.56435 -37.56423 .009 3.11
136 .00012 85.8 -37.56627 -37.56435 -37.56423 .010 3.29
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
141 .00012 69.3 -37.56613 -37.56437 -37.56425 .010 3.33
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
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225 .00024 346.3 -37.56834 -37.56395 -37.56370 .008 3.36
226 .00025 342.1 -37.56829 -37.56394 -37.56369 .009 3.38
227 .00025 337.7 -37.56824 -37.56393 -37.56368 .009 3.34
228 .00025 333.3 -37.56818 -37.56391 -37.56366 .009 3.49
229 .00025 329.1 -37.56812 -37.56390 -37.56365 .009 3.23
230 .00024 324.9 -37.56807 -37.56388 -37.56364 .009 3.18
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
231 .00023 320.5 -37.56801 -37.56387 -37.56363 .009 3.34
232 .00023 315.9 -37.56795 -37.56385 -37.56362 .009 3.46
233 .00022 310.9 -37.56789 -37.56384 -37.56362 .009 3.30
234 .00022 305.5 -37.56783 -37.56383 -37.56361 .009 3.62
235 .00022 299.7 -37.56777 -37.56382 -37.56360 .009 3.12
236115.97742 292.0 -35.55530 -35.55143 80.42599 .009 3.36
237 -NaNQ NaNQ NaNQ NaNQ NaNQ .009 3.73
238 NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 3.21
239 -NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 2.98
240 NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 3.54
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
241 -NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 3.04
242 NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 3.28
243 -NaNQ NaNQ NaNQ NaNQ NaNQ NaNQ 2.98
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