[Pw_forum] a question about a calculation on a relatively large system
Nichols A. Romero
naromero at gmail.com
Thu Feb 1 03:30:14 CET 2007
Peter,
Are you using the most recent version of pw.x (PWSCF)?
pw.x has special routines for the gamma point calculatiosn, so with enough
processors you should be OK going up to the 1000 atoms range with ecutwfc=30
Ry.
I don't have the most recent version of pw.x compiled. All I have the last
2.x.x. series and a CVS version from a couple of months ago. I can try
running your input file on my SGI Altix. How many processors did you use?
I presume those are pseudopotentials from the PWSCF website.
I can try running that input file tomorrow morning.
On 1/31/07, Peter Winey <peterwiney at gmail.com> wrote:
>
> Dear all,
>
> Thanks a lot for all the expert advice! I tried cpv on my system and it
> worked fine!
>
> Well, I am still curious why pw.x did not work. It would be useful
> to identify whether
> or not it is due to the system size.
>
> A couple of things that I have tested:
> 1. Using "restart_mode='restart' ", the run stopped at the same point.
> 2. Using smaller ecutwfc did not help either.
> 3. Runing the job on an SGI and a PC cluster, no difference found
>
> In this case, I am not sure what to try next. The pw.x input file is as
> follows (sorry about
> its length). If someone can have a quick test run on it, I would really
> appreciate it.
>
> ---------------pw.x input file-------------------------------
> relax
> CxHy
> &control
> calculation='relax'
> restart_mode='from_scratch',
> wf_collect=.true.,
> prefix='pwscf',
> pseudo_dir = '/usr/local/src/espresso-3.0/pseudo',
> outdir='.',
> forc_conv_thr = 0.001
> tprnfor=.true.
> nstep =5000
> /
> &system
> ibrav = 8
> celldm(1) = 16.1666058323
> celldm(2) = 3.06639392168
> celldm(3) = 1.29421390999
> nat=248, ntyp=2,
> ecutwfc = 30.0,
> occupations='fixed',
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> &ions
> upscale=10
> /
> ATOMIC_SPECIES
> C 12.0107 C.pbe-van_ak.UPF
> H 1.00794 H.pbe-van_ak.UPF
> K_POINTS {gamma}
> ATOMIC_POSITIONS {crystal}
> C 0.9217 0.25 0.3256
> C 0.5783 0.75 0.8256
> C 0.0783 0.75 0.6744
> C 0.4217 0.25 0.1744
> C 0.0044 0.25 0.4345
> C 0.4956 0.75 0.9345
> C 0.9956 0.75 0.5655
> C 0.5044 0.25 0.0655
> C 0.0674 0.20162 0.4754
> C 0.4326 0.79838 0.9754
> C 0.9326 0.70162 0.5246
> C 0.5674 0.29838 0.0246
> C 0.9326 0.79838 0.5246
> C 0.5674 0.20162 0.0246
> C 0.0674 0.29838 0.4754
> C 0.4326 0.70162 0.9754
> C 0.068 0.15944 0.39951
> C 0.432 0.84056 0.89951
> C 0.932 0.65944 0.60049
> C 0.568 0.34056 0.10049
> C 0.932 0.84056 0.60049
> C 0.568 0.15944 0.10049
> C 0.068 0.34056 0.39951
> C 0.432 0.65944 0.89951
> C 0.0046 0.16377 0.2802
> C 0.4954 0.83623 0.7802
> C 0.9954 0.66377 0.7198
> C 0.5046 0.33623 0.2198
> C 0.9954 0.83623 0.7198
> C 0.5046 0.16377 0.2198
> C 0.0046 0.33623 0.2802
> C 0.4954 0.66377 0.7802
> C 0.9221 0.20631 0.2476
> C 0.5779 0.79369 0.7476
> C 0.0779 0.70631 0.7524
> C 0.4221 0.29369 0.2524
> C 0.0779 0.79369 0.7524
> C 0.4221 0.20631 0.2524
> C 0.9221 0.29369 0.2476
> C 0.5779 0.70631 0.7476
> C 0.0866 0.13154 0.1954
> C 0.4134 0.86846 0.6954
> C 0.9134 0.63154 0.8046
> C 0.5866 0.36846 0.3046
> C 0.9134 0.86846 0.8046
> C 0.5866 0.13154 0.3046
> C 0.0866 0.36846 0.1954
> C 0.4134 0.63154 0.6954
> C 0.0975 0.14886 0.0763
> C 0.4025 0.85114 0.5763
> C 0.9025 0.64886 0.9237
> C 0.5975 0.35114 0.4237
> C 0.9025 0.85114 0.9237
> C 0.5975 0.14886 0.4237
> C 0.0975 0.35114 0.0763
> C 0.4025 0.64886 0.5763
> C 0.0252 0.19708 0.0455
> C 0.4748 0.80292 0.5455
> C 0.9748 0.69708 0.9545
> C 0.5252 0.30292 0.4545
> C 0.9748 0.80292 0.9545
> C 0.5252 0.19708 0.4545
> C 0.0252 0.30292 0.0455
> C 0.4748 0.69708 0.5455
> C 0.93 0.22297 0.12521
> C 0.57 0.77703 0.62521
> C 0.07 0.72297 0.87479
> C 0.43 0.27703 0.37479
> C 0.07 0.77703 0.87479
> C 0.43 0.22297 0.37479
> C 0.93 0.27703 0.12521
> C 0.57 0.72297 0.62521
> C 0.1108 0.22313 0.95068
> C 0.3892 0.77687 0.45068
> C 0.8892 0.72313 0.04932
> C 0.6108 0.27687 0.54932
> C 0.8892 0.77687 0.04932
> C 0.6108 0.22313 0.54932
> C 0.1108 0.27687 0.95068
> C 0.3892 0.72313 0.45068
> C 0.1646 0.11297 0.39613
> C 0.3354 0.88703 0.89613
> C 0.8354 0.61297 0.60387
> C 0.6646 0.38703 0.10387
> C 0.8354 0.88703 0.60387
> C 0.6646 0.11297 0.10387
> C 0.1646 0.38703 0.39613
> C 0.3354 0.61297 0.89613
> C 0.2393 0.08719 0.4884
> C 0.2607 0.91281 0.9884
> C 0.7607 0.58719 0.5116
> C 0.7393 0.41281 0.0116
> C 0.7607 0.91281 0.5116
> C 0.7393 0.08719 0.0116
> C 0.2393 0.41281 0.4884
> C 0.2607 0.58719 0.9884
> C 0.3266 0.04374 0.4613
> C 0.1734 0.95626 0.9613
> C 0.6734 0.54374 0.5387
> C 0.8266 0.45626 0.0387
> C 0.6734 0.95626 0.5387
> C 0.8266 0.04374 0.0387
> C 0.3266 0.45626 0.4613
> C 0.1734 0.54374 0.9613
> C 0.3386 0.0266 0.3431
> C 0.1614 0.9734 0.8431
> C 0.6614 0.5266 0.6569
> C 0.8386 0.4734 0.1569
> C 0.6614 0.9734 0.6569
> C 0.8386 0.0266 0.1569
> C 0.3386 0.4734 0.3431
> C 0.1614 0.5266 0.8431
> C 0.2643 0.05242 0.2492
> C 0.2357 0.94758 0.7492
> C 0.7357 0.55242 0.7508
> C 0.7643 0.44758 0.2508
> C 0.7357 0.94758 0.7508
> C 0.7643 0.05242 0.2508
> C 0.2643 0.44758 0.2492
> C 0.2357 0.55242 0.7492
> C 0.177 0.09588 0.2738
> C 0.323 0.90412 0.7738
> C 0.823 0.59588 0.7262
> C 0.677 0.40412 0.2262
> C 0.823 0.90412 0.7262
> C 0.677 0.09588 0.2262
> C 0.177 0.40412 0.2738
> C 0.323 0.59588 0.7738
> C 0.2052 0.1385 0.9741
> C 0.2948 0.8615 0.4741
> C 0.7948 0.6385 0.0259
> C 0.7052 0.3615 0.5259
> C 0.7948 0.8615 0.0259
> C 0.7052 0.1385 0.5259
> C 0.2052 0.3615 0.9741
> C 0.2948 0.6385 0.4741
> C 0.2871 0.09507 0.9432
> C 0.2129 0.90493 0.4432
> C 0.7129 0.59507 0.0568
> C 0.7871 0.40493 0.5568
> C 0.7129 0.90493 0.0568
> C 0.7871 0.09507 0.5568
> C 0.2871 0.40493 0.9432
> C 0.2129 0.59507 0.4432
> C 0.3808 0.09512 0.8396
> C 0.1192 0.90488 0.3396
> C 0.6192 0.59512 0.1604
> C 0.8808 0.40488 0.6604
> C 0.6192 0.90488 0.1604
> C 0.8808 0.09512 0.6604
> C 0.3808 0.40488 0.8396
> C 0.1192 0.59512 0.3396
> C 0.3916 0.13816 0.7686
> C 0.1084 0.86184 0.2686
> C 0.6084 0.63816 0.2314
> C 0.8916 0.36184 0.7314
> C 0.6084 0.86184 0.2314
> C 0.8916 0.13816 0.7314
> C 0.3916 0.36184 0.7686
> C 0.1084 0.63816 0.2686
> C 0.3093 0.18228 0.7974
> C 0.1907 0.81772 0.2974
> C 0.6907 0.68228 0.2026
> C 0.8093 0.31772 0.7026
> C 0.6907 0.81772 0.2026
> C 0.8093 0.18228 0.7026
> C 0.3093 0.31772 0.7974
> C 0.1907 0.68228 0.2974
> C 0.2145 0.18316 0.89954
> C 0.2855 0.81684 0.39954
> C 0.7855 0.68316 0.10046
> C 0.7145 0.31684 0.60046
> C 0.7855 0.81684 0.10046
> C 0.7145 0.18316 0.60046
> C 0.2145 0.31684 0.89954
> C 0.2855 0.68316 0.39954
> H 0.1087 0.1988 0.5547
> H 0.3913 0.8012 0.0547
> H 0.8913 0.6988 0.4453
> H 0.6087 0.3012 0.9453
> H 0.8913 0.8012 0.4453
> H 0.6087 0.1988 0.9453
> H 0.1087 0.3012 0.5547
> H 0.3913 0.6988 0.0547
> H 0.2312 0.0989 0.5694
> H 0.2688 0.9011 0.0694
> H 0.7688 0.5989 0.4306
> H 0.7312 0.4011 0.9306
> H 0.7688 0.9011 0.4306
> H 0.7312 0.0989 0.9306
> H 0.2312 0.4011 0.5694
> H 0.2688 0.5989 0.0694
> H 0.3783 0.0258 0.5242
> H 0.1217 0.9742 0.0242
> H 0.6217 0.5258 0.4758
> H 0.8783 0.4742 0.9758
> H 0.6217 0.9742 0.4758
> H 0.8783 0.0258 0.9758
> H 0.3783 0.4742 0.5242
> H 0.1217 0.5258 0.0242
> H 0.3981 0.9969 0.3259
> H 0.1019 0.0031 0.8259
> H 0.6019 0.4969 0.6741
> H 0.8981 0.5031 0.1741
> H 0.6019 0.0031 0.6741
> H 0.8981 0.9969 0.1741
> H 0.3981 0.5031 0.3259
> H 0.1019 0.4969 0.8259
> H 0.2733 0.0403 0.1686
> H 0.2267 0.9597 0.6686
> H 0.7267 0.5403 0.8314
> H 0.7733 0.4597 0.3314
> H 0.7267 0.9597 0.8314
> H 0.7733 0.0403 0.3314
> H 0.2733 0.4597 0.1686
> H 0.2267 0.5403 0.6686
> H 0.28 0.0654 0.9919
> H 0.22 0.9346 0.4919
> H 0.72 0.5654 0.0081
> H 0.78 0.4346 0.5081
> H 0.72 0.9346 0.0081
> H 0.78 0.0654 0.5081
> H 0.28 0.4346 0.9919
> H 0.22 0.5654 0.4919
> H 0.4373 0.0653 0.8181
> H 0.0627 0.9347 0.3181
> H 0.5627 0.5653 0.1819
> H 0.9373 0.4347 0.6819
> H 0.5627 0.9347 0.1819
> H 0.9373 0.0653 0.6819
> H 0.4373 0.4347 0.8181
> H 0.0627 0.5653 0.3181
> H 0.4562 0.1377 0.6988
> H 0.0438 0.8623 0.1988
> H 0.5438 0.6377 0.3012
> H 0.9562 0.3623 0.8012
> H 0.5438 0.8623 0.3012
> H 0.9562 0.1377 0.8012
> H 0.4562 0.3623 0.6988
> H 0.0438 0.6377 0.1988
> H 0.3178 0.2116 0.7476
> H 0.1822 0.7884 0.2476
> H 0.6822 0.7116 0.2524
> H 0.8178 0.2884 0.7524
> H 0.6822 0.7884 0.2524
> H 0.8178 0.2116 0.7524
> H 0.3178 0.2884 0.7476
> H 0.1822 0.7116 0.2476
>
>
--
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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