Hello, Of course you are right, but this is not the reason why the my calculation does not start..
Thanks and Regards Stephan -----Original message----- From: Gabriel Greene <[email protected]> Sent: Thursday 9th July 2015 12:58 To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] no scf started for huge system Also, since you are using ultrasoft pseudopotentials you will need to set the charge density cutoff, and shouldnt rely on the default value. ecutrho should be 8-12 X ecutwfc, see the input file description http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp119152 <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp119152> Gabriel Greene Tyndall National Institute University College Cork Ireland -------------------------------- From: [email protected] [[email protected]] on behalf of Ludwig, Stephan [[email protected]] Sent: Thursday, July 09, 2015 11:48 AM To: PWSCF Forum Subject: Re: [Pw_forum] no scf started for huge system Hello, I tried found out that when I increase ecutwfc to 400 I receive an error message: Initial potential from superposition of free atoms starting charge 875.99411, renormalised to 876.00000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (3): wrong record length %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. ------------------------------------------------------------ Does anybody know what this means? Thanks and Regards Stephan -----Original message----- From: Ludwig, Stephan <[email protected]> Sent: Thursday 9th July 2015 12:42 To: Forum, PWSCF ([email protected]) <[email protected]> Subject: [Pw_forum] no scf started for huge system Hello I try to do scf calculation for an organic salt with 236 atoms in a unit cell. I'm working on a cluster using 45 procs for the calculation. Within the allowed time span (2 days) these procs do not even start the scf cycles. The last part of the output data is: Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526) NL pseudopotentials 20098.38 Mb ( 935488, 1408) Each V/rho on FFT grid 243.00 Mb (15925248) Each G-vector array 57.08 Mb ( 7481721) G-vector shells 14.43 Mb ( 1891088) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104) Each subspace H/S matrix 67.55 Mb ( 2104, 2104) Each <psi_i|beta_j> matrix 11.30 Mb ( 1408, 526) Arrays for rho mixing 1944.00 Mb (15925248, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 875.99411, renormalised to 876.00000 Starting wfc are 704 randomized atomic wfcs Then the job cancels due to time limit. I want to be sure that this happens just because of the fact that the system is too huge and not because I made some bad mistake. My input file looks like this: &CONTROL title = 'etot_vs_ecutwfc' , calculation = 'scf' , wf_collect = .FALSE., outdir = './' , wfcdir = './' , pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' , prefix = 'MeDH-TTPetot_vs_ecutwfc' , / &SYSTEM ibrav = -12, A = 32.783 , B = 7.995 , C = 11.170 , cosAB = 0 , cosAC = -0.132602381688 , cosBC = 0 , nat = 236, ntyp = 5, ecutwfc = 200, occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS conv_thr = 1.0D-8 / ATOMIC_SPECIES H 1.00790 H.pz-rrkjus_psl.0.1.UPF C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS angstroms S 5.52835 0.29521 2.16999 S 21.91985 4.29246 2.16999 S 4.78777 7.69929 7.70567 S 21.17927 3.70204 7.70567 S 8.91117 6.37745 3.91040 S 25.30267 2.38020 3.91040 S 8.17058 1.61705 9.44608 S 24.56208 5.61430 9.44608 S 8.53628 0.30838 1.68728 S 24.92778 4.30563 1.68728 S 7.79569 7.68612 7.22296 S 24.18719 3.68887 7.22296 S 5.91488 6.35256 4.41083 S 22.30638 2.35531 4.41083 S 5.17429 1.64194 9.94651 S 21.56579 5.63919 9.94651 As 31.25307 7.42312 4.40640 As 14.86156 3.42587 4.40640 As 30.51248 0.57138 9.94208 As 14.12098 4.56863 9.94208 S 22.77175 0.24544 7.42335 S 6.38025 4.24269 7.42335 S 23.51233 7.74906 1.88767 S 7.12083 3.75181 1.88767 S 22.41272 6.31548 5.17143 S 6.02122 2.31823 5.17143 S 21.67213 1.67902 10.70711 S 5.28063 5.67627 10.70711 S 19.75130 0.27959 7.86510 S 3.35980 4.27684 7.86510 S 20.49188 7.71491 2.32941 S 4.10038 3.71766 2.32941 S 19.39879 6.33792 5.62425 S 3.00729 2.34067 5.62425 S 20.13937 1.65658 0.08857 S 3.74787 5.65383 0.08857 S 25.96310 0.08881 6.99046 S 9.57160 4.08606 6.99046 S 26.70368 7.90569 1.45478 S 10.31218 3.90844 1.45478 S 25.56056 6.28376 4.68983 S 9.16906 2.28651 4.68983 S 24.81997 1.71074 10.22551 S 8.42848 5.70799 10.22551 S 12.08748 6.57702 3.54505 S 28.47898 2.57977 3.54505 S 11.34689 1.41748 9.08073 S 27.73839 5.41473 9.08073 S 11.74373 0.68898 1.53781 S 28.13523 4.68623 1.53781 S 11.00315 7.30552 7.07349 S 27.39465 3.30827 7.07349 C 2.50124 7.97352 2.72134 C 18.89274 3.97627 2.72134 C 1.76066 0.02098 8.25702 C 18.15215 4.01823 8.25702 H 2.98979 0.63970 2.22534 H 19.38129 4.63695 2.22534 H 2.24920 7.35480 7.76102 H 18.64071 3.35755 7.76102 H 1.85588 0.41427 3.28266 H 18.24738 4.41152 3.28266 H 1.11530 7.58023 8.81834 H 17.50680 3.58298 8.81834 H 2.05231 7.38359 2.11352 H 18.44381 3.38634 2.11352 H 1.31173 0.61091 7.64920 H 17.70323 4.60816 7.64920 F 32.09159 6.20228 3.55280 F 15.70009 2.20503 3.55280 F 31.35101 1.79222 9.08848 F 14.95951 5.78947 9.08848 F 31.99917 0.61481 3.45094 F 15.60767 4.61206 3.45094 F 31.25859 7.37969 8.98662 F 14.86709 3.38244 8.98662 F 30.39326 0.65482 5.22458 F 14.00176 4.65207 5.22458 F 29.65268 7.33968 10.76026 F 13.26118 3.34243 10.76026 F 30.47339 6.23106 5.35854 F 14.08189 2.23381 5.35854 F 29.73280 1.76344 10.89422 F 13.34130 5.76069 10.89422 F 29.96030 7.30601 3.28598 F 13.56880 3.30876 3.28598 F 29.21972 0.68849 8.82166 F 12.82821 4.68574 8.82166 F -0.26088 7.52461 5.52461 F 16.13062 3.52736 5.52461 F -1.00147 0.46989 11.06029 F 15.39003 4.46714 11.06029 C 4.77264 7.25965 3.40666 C 21.16414 3.26240 3.40666 C 4.03205 0.73485 8.94234 C 20.42355 4.73210 8.94234 C 7.12868 7.79932 2.56191 C 23.52018 3.80207 2.56191 C 6.38809 0.19518 8.09759 C 22.77959 4.19243 8.09759 C 24.86295 7.22306 5.97079 C 8.47145 3.22581 5.97079 C 25.60353 0.77144 0.43510 C 9.21203 4.76869 0.43510 C 18.61690 7.45190 6.77235 C 2.22540 3.45465 6.77235 C 19.35749 0.54260 1.23667 C 2.96599 4.53985 1.23667 C 11.00638 7.55584 2.60731 C 27.39788 3.55859 2.60731 C 10.26580 0.43866 8.14299 C 26.65730 4.43591 8.14299 C 9.65436 7.44215 2.72245 C 26.04587 3.44490 2.72245 C 8.91378 0.55235 8.25813 C 25.30528 4.54960 8.25813 C 16.66566 0.56358 7.82192 C 0.27416 4.56083 7.82192 C 17.40624 7.43092 2.28624 C 1.01474 3.43367 2.28624 H 17.33387 0.90270 8.42088 H 0.94237 4.89995 8.42088 H 18.07446 7.09180 2.88520 H 1.68295 3.09455 2.88520 H 15.99844 0.08734 8.32234 H -0.39307 4.08459 8.32234 H 16.73902 7.90716 2.78666 H 0.34752 3.90991 2.78666 H 16.25380 1.29452 7.35581 H -0.13770 5.29177 7.35581 H 16.99438 6.69998 1.82013 H 0.60288 2.70273 1.82013 C 2.84149 6.31548 4.62008 C 19.23299 2.31823 4.62008 C 2.10091 1.67902 10.15576 C 18.49241 5.67627 10.15576 H 3.50975 5.72019 4.96440 H 19.90125 1.72294 4.96440 H 2.76917 2.27431 10.50008 H 19.16067 6.27156 10.50008 H 2.12009 5.80314 4.23922 H 18.51159 1.80589 4.23922 H 1.37951 2.19136 9.77491 H 17.77101 6.18861 9.77491 H 2.49999 6.86149 5.33308 H 18.89149 2.86424 5.33308 H 1.75941 1.13301 10.86876 H 18.15091 5.13026 10.86876 C 16.35379 6.90785 5.93536 C -0.03771 2.91060 5.93536 C 17.09438 1.08665 0.39968 C 0.70288 5.08390 0.39968 H 16.84589 6.32182 5.35300 H 0.45439 2.32457 5.35300 H 16.10531 1.67268 10.88868 H -0.28619 5.66993 10.88868 H 15.86389 7.54510 5.40947 H -0.52761 3.54785 5.40947 H 15.12331 0.44940 10.94515 H -1.26819 4.44665 10.94515 H 15.74245 6.39404 6.46678 H -0.64905 2.39679 6.46678 H 16.48303 1.60046 0.93110 H 0.09153 5.59771 0.93110 C 17.30660 7.62854 6.82992 C 0.91510 3.63129 6.82992 C 18.04719 0.36596 1.29424 C 1.65569 4.36321 1.29424 C 3.44486 7.19037 3.56498 C 19.83636 3.19312 3.56498 C 2.70427 0.80413 9.10066 C 19.09577 4.80138 9.10066 C 7.30907 6.93029 3.56166 C 23.70057 2.93304 3.56166 C 6.56849 1.06421 9.09734 C 22.95999 5.06146 9.09734 C 23.51465 7.25282 6.17782 C 7.12315 3.25557 6.17782 C 24.25523 0.74168 0.64214 C 7.86373 4.73893 0.64214 C 21.16001 7.74028 6.99710 C 4.76851 3.74303 6.99710 C 21.90060 0.25422 1.46142 C 5.50910 4.25147 1.46142 C 21.00252 6.87857 5.99071 C 4.61102 2.88132 5.99071 C 21.74310 1.11593 0.45503 C 5.35160 5.11318 0.45503 C 27.41664 7.76370 5.98186 C 11.02514 3.76645 5.98186 C 28.15722 0.23080 0.44618 C 11.76572 4.22805 0.44618 H 27.59489 0.54455 5.42718 H 11.20339 4.54180 5.42718 H 26.85431 7.44995 10.96286 H 10.46280 3.45270 10.96286 H 28.18126 7.63147 6.56310 H 11.78976 3.63422 6.56310 H 28.92184 0.36303 1.02742 H 12.53034 4.36028 1.02742 C 27.26323 6.60922 5.13933 C 10.87173 2.61197 5.13933 C 26.52265 1.38528 10.67501 C 10.13115 5.38253 10.67501 H 27.61795 5.83339 5.59879 H 11.22645 1.83614 5.59879 H 28.35854 2.16111 0.06311 H 11.96704 6.15836 0.06311 H 27.78169 6.73853 4.33001 H 11.39019 2.74128 4.33001 H 27.04111 1.25597 9.86569 H 10.64961 5.25322 9.86569 C 13.44202 0.18298 1.85556 C 29.83352 4.18023 1.85556 C 12.70144 7.81152 7.39124 C 29.09294 3.81427 7.39124 H 13.72839 7.55876 1.16581 H 30.11989 3.56151 1.16581 H 12.98780 0.43574 6.70150 H 29.37930 4.43299 6.70150 H 14.02273 0.95930 1.82235 H 30.41423 4.95655 1.82235 H 13.28214 7.03520 7.35803 H 29.67364 3.03795 7.35803 C 13.55775 7.53144 3.17416 C 29.94925 3.53419 3.17416 C 12.81716 0.46306 8.70984 C 29.20866 4.46031 8.70984 H 13.68661 0.21518 3.85616 H 30.07811 4.21243 3.85616 H 12.94602 7.77932 9.39184 H 29.33752 3.78207 9.39184 H 14.33307 6.94883 3.18191 H 30.72457 2.95158 3.18191 H 13.59248 1.04567 8.71759 H 29.98398 5.04292 8.71759 K_POINTS automatic 1 2 2 0 0 0 Has anybody made similar experiences? Any ideas how to come at least to a scf calculation? Does anybody know any tricks and hints for huge systems? Thanks and regards Stephan _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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