[CPMD-list] NAN trajectory for 32 water simulation
Holger Hesske
holger.hesske at gmx.de
Tue Dec 11 14:02:21 UTC 2007
> Dear CPMD users,
>
Dear Chang,
Even I´m not an expert in CPMD, it seems that you are using a much to aggressive timestep. With hydrogen atoms (if you don´t substitute this by deuterium with the isotope keyword ) it is suggested to use TIMESTEP 3 or 5 at max.
Hope this helps.
Holger
Holger Hesske
Department of coordination chemistry
TU Dresden
Germany
> I'm running CPMD with 32 water for a test case.
> I get NAN in TRAJEC.xyz for my water simulation. I found some posting
> about NAN problem in the CPMD mailing-list. My case is little different. Now
> I'm trying to follow published work: JCP 120, 300 (2004). Since the paper
> didn't specify temperature coupling, I took Nose-hoover parameters from JPCB
> 108, 12990 (2004).
> I don't know why I'm getting NAN.
>
> Please help me if anyone knows. Thanks a lot in advance!
>
> Chang
> Here is my input file.
>
> &CPMD
> MOLECULAR DYNAMICS CP
> RESTART WAVEFUNCTION COORDINATES LATEST
> TRAJECTORY XYZ
> TEMPERATURE
> 300
> TIMESTEP
> 7.0
> MAXSTEP
> 100
> EMASS
> 760
> NOSE IONS
> 298 2000
> NOSE ELECTRONS
> 0.04 10000
> &END
>
> &DFT
> FUNCTIONAL BLYP
> &END
>
> &SYSTEM
> SYMMETRY
> 1
> CELL
> 18.6251 1.0 1.0 0 0 0
> CUTOFF
> 80.0
> &END
>
> &ATOMS
> *O_GO_BLYP.psp KLEINMAN-BYLANDER
> LMAX=P
> 32
> 0.3590 6.9542 12.2265
> 2.8157 13.2848 13.5493
> 12.9446 0.4913 12.5667
> 11.4517 18.2170 2.3244
> 11.3006 13.7761 5.1023
> 0.0945 7.7479 4.8377
> 1.0393 13.2470 8.1069
> 10.3935 3.7039 16.7241
> 7.2188 13.2281 9.0707
> 17.4233 9.5053 16.9886
> 10.1856 1.2094 9.6754
> 10.6014 4.1952 3.0425
> 13.3226 1.2094 6.9542
> 10.6958 10.1478 16.3461
> 4.2141 9.9211 5.1967
> 13.8328 11.9809 1.4740
> 5.8015 1.1905 11.6785
> 0.6992 14.4753 18.2548
> 6.0282 15.3068 17.9335
> 6.4062 9.6187 0.3779
> 15.4013 10.8092 6.1416
> 8.9384 9.4486 3.6094
> 5.9715 16.1572 5.8393
> 1.5685 5.1401 0.6803
> 17.0642 1.6252 2.5133
> 4.9700 6.1605 13.6060
> 17.3099 17.1965 5.4991
> 1.3606 3.1369 6.0093
> 4.5164 6.1416 8.4849
> 11.2250 14.0785 12.3210
> 16.2327 18.0658 16.2705
> 8.0880 8.0124 9.8266
> *H_MT_BLYP.psp
> LMAX=S
> 64
> -1.1905 7.7668 12.9635
> -0.1701 5.5747 11.0360
> 3.8928 14.7588 13.0769
> 1.6819 13.7761 14.9855
> 14.2485 0.1890 13.8895
> 11.5651 1.5685 13.2848
> 11.5840 19.8043 1.3039
> 12.3210 18.4626 3.9873
> 11.7541 15.0800 3.8172
> 9.8266 14.3997 6.1227
> -1.3606 8.3904 5.8582
> -0.5480 6.7841 3.3448
> 1.5307 13.1714 9.9211
> -0.5669 12.2832 7.8424
> 10.2990 3.6094 18.6138
> 10.4313 5.5180 16.1761
> 8.0691 11.5273 9.0140
> 5.4424 13.0202 9.6943
> 16.9508 9.3352 15.1745
> 18.3303 7.9557 17.5745
> 8.6549 1.2283 10.7714
> 10.2423 2.7779 8.6360
> 11.3195 2.6078 3.7417
> 8.9384 4.5542 3.8739
> 13.0580 1.3417 8.8250
> 14.9099 0.2457 6.6140
> 10.9226 11.3950 14.9477
> 11.5651 10.7903 17.9146
> 4.4598 8.3337 6.2172
> 3.6661 11.3195 6.3306
> 14.9477 11.4895 0.0378
> 13.3037 13.7950 1.2661
> 5.5936 2.9669 12.3021
> 5.7070 0.0000 13.1336
> 0.9827 14.8721 20.0689
> 0.1323 12.6801 18.0847
> 7.7857 15.9871 18.0280
> 5.9148 13.7005 18.9162
> 5.4235 8.0502 0.0567
> 7.8613 9.7132 -0.8315
> 15.5335 9.1274 5.2723
> 13.6249 11.4517 5.9904
> 10.0911 10.9604 3.6850
> 7.1432 10.0344 3.7417
> 4.3464 15.5713 6.6329
> 5.8959 15.8926 3.9684
> 1.4740 5.1212 2.5700
> 0.0000 4.3653 -0.0378
> 18.0280 1.6441 0.8882
> 18.1225 0.8315 3.8550
> 3.4771 7.1243 12.9635
> 4.7999 5.8770 15.4580
> 18.5004 17.9146 4.2141
> 18.0658 15.6280 6.2361
> 1.0393 4.7054 4.9889
> 3.0614 2.4377 5.5936
> 5.7448 4.7432 8.2770
> 4.8944 7.0865 10.0722
> 12.1698 15.6847 11.9620
> 9.5620 14.1163 11.4139
> 17.2532 16.7619 17.1776
> 15.6280 19.3697 17.5178
> 8.6549 6.6518 8.6549
> 7.3510 7.2565 11.3950
> &END
>
>
> Chang Yeon Won
> -------------------------------------------------------------------------
> Grad. Res. Asst. (Ph.D Candidate)
> Computational MEMS/Nano Lab
> 3213 Beckman Institute
> University of Illinois at Urbana-Champaign
> 405 N. Mathews Avenue
> Urbana, IL 61801 Office (217)244-1964
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