[molpro-user] direct-MC-SCF is filling harddisk
Reuti
reuti at staff.uni-marburg.de
Fri Jun 11 13:57:27 BST 2010
Hi,
Am 11.06.2010 um 12:41 schrieb andreas.b.fuchs at basf.com:
> I am trying to run a MC-SCF calculation for a rather big system.
> In order to prevent molpro from filling my file system, I use the gdirect option. Nevertheless, the MC-SCF
> procedure seems to save data which I cannot locate (du or ls only show small files). Only df tells me that data
> is written to the filesystem since the amount of free memory is continually decreasing.
>
> By the way, the scratch disk I am using is a ramdisk. Using a normal harddisk is not possible because then,
> the molpro is always waiting for the i/o to be completed and the calculation does not continue at all.
>
> I'd appreciate your help if you could tell me what is going wrong and how I could prevent molpro from filling my
> filesystems!
I think these are the scratch files from Molpro. They are opened and immediately deleted (a method which is often used for temporary files). As long as the file is open, the application can access it. Once it's closed, the file is gone. You can try the command:
$ lsof
(list open files) to spot them.
-- Reuti
> Best and thank you in advance
> Andreas
>
> input:
>
> memory,500,m
> file,2,molpro.wfu
> geomtyp=xyz
> geometry={z
> 68
> comment
> H, 6.17647, 2.33019, 1.28750
> C, 6.17647, 1.44059, 0.66850
> C, 6.17647, 1.44059, -0.66850
> S, 6.17647, -0.11351, 1.49900
> S, 6.17647, -0.11351, -1.49900
> H, 6.17647, 2.33019, -1.28750
> C, 6.17647, -1.08991, 0.00000
> C, 6.17647, -2.43951, 0.00000
> S, 6.17647, -3.41591, 1.49900
> S, 6.17647, -3.41591, -1.49900
> C, 6.17647, -4.97001, 0.66850
> C, 6.17647, -4.97001, -0.66850
> H, 6.17647, -5.85961, 1.28750
> H, 6.17647, -5.85961, -1.28750
> H, 2.67647, 2.33019, 1.28750
> C, 2.67647, 1.44059, 0.66850
> C, 2.67647, 1.44059, -0.66850
> S, 2.67647, -0.11351, 1.49900
> S, 2.67647, -0.11351, -1.49900
> H, 2.67647, 2.33019, -1.28750
> C, 2.67647, -1.08991, 0.00000
> C, 2.67647, -2.43951, 0.00000
> S, 2.67647, -3.41591, 1.49900
> S, 2.67647, -3.41591, -1.49900
> C, 2.67647, -4.97001, 0.66850
> C, 2.67647, -4.97001, -0.66850
> H, 2.67647, -5.85961, 1.28750
> H, 2.67647, -5.85961, -1.28750
> C, -0.82353, 0.55739, 1.23870
> C, -0.82353, 1.91319, 1.23870
> C, -0.82353, 2.66099, 0.00000
> C, -0.82353, 1.91319, -1.23870
> C, -0.82353, 0.55739, -1.23870
> C, -0.82353, -0.19041, 0.00000
> H, -0.82353, 0.01159, 2.17670
> H, -0.82353, 2.45899, 2.17670
> H, -0.82353, 2.45899, -2.17670
> H, -0.82353, 0.01159, -2.17670
> C, -0.82353, -1.57991, 0.00000
> C, -0.82353, 4.05049, 0.00000
> C, -0.82353, 4.80239, 1.21280
> C, -0.82353, 4.80239, -1.21280
> C, -0.82353, -2.33181, 1.21280
> C, -0.82353, -2.33181, -1.21280
> N, -0.82353, 5.40439, -2.20980
> N, -0.82353, 5.40439, 2.20980
> N, -0.82353, -2.93381, 2.20980
> N, -0.82353, -2.93381, -2.20980
> C, -4.32353, 0.55739, 1.23870
> C, -4.32353, 1.91319, 1.23870
> C, -4.32353, 2.66099, 0.00000
> C, -4.32353, 1.91319, -1.23870
> C, -4.32353, 0.55739, -1.23870
> C, -4.32353, -0.19041, 0.00000
> H, -4.32353, 0.01159, 2.17670
> H, -4.32353, 2.45899, 2.17670
> H, -4.32353, 2.45899, -2.17670
> H, -4.32353, 0.01159, -2.17670
> C, -4.32353, -1.57991, 0.00000
> C, -4.32353, 4.05049, 0.00000
> C, -4.32353, 4.80239, 1.21280
> C, -4.32353, 4.80239, -1.21280
> C, -4.32353, -2.33181, 1.21280
> C, -4.32353, -2.33181, -1.21280
> N, -4.32353, 5.40439, -2.20980
> N, -4.32353, 5.40439, 2.20980
> N, -4.32353, -2.93381, 2.20980
> N, -4.32353, -2.93381, -2.20980
> }
>
> ! Def2-SV(P) EMSL Basis Set Exchange Library 6/4/10 3:01 AM
> basis={
> !
> ! HYDROGEN (4s) -> [2s]
> ! HYDROGEN (4s) -> [2s]
> s, H , 13.0107010, 1.9622572, 0.44453796, 0.12194962
> c, 1.3, 0.19682158E-01, 0.13796524, 0.47831935
> c, 4.4, 1
> ! CARBON (7s,4p,1d) -> [3s,2p,1d]
> ! CARBON (7s,4p,1d) -> [3s,2p,1d]
> s, C , 1238.4016938, 186.29004992, 42.251176346, 11.676557932, 3.5930506482, 0.40245147363, 0.13090182668
> c, 1.5, 0.54568832082E-02, 0.40638409211E-01, 0.18025593888, 0.46315121755, 0.44087173314
> c, 6.6, 1
> c, 7.7, 1
> p, C , 9.4680970621, 2.0103545142, 0.54771004707, 0.15268613795
> c, 1.3, 0.38387871728E-01, 0.21117025112, 0.51328172114
> c, 4.4, 1
> d, C , 0.8000000
> c, 1.1, 1
> ! NITROGEN (7s,4p,1d) -> [3s,2p,1d]
> ! NITROGEN (7s,4p,1d) -> [3s,2p,1d]
> s, N , 1712.8415853, 257.64812677, 58.458245853, 16.198367905, 5.0052600809, 0.58731856571, 0.18764592253
> c, 1.5, -0.53934125305E-02, -0.40221581118E-01, -0.17931144990, -0.46376317823, -0.44171422662
> c, 6.6, 1
> c, 7.7, 1
> p, N , 13.571470233, 2.9257372874, 0.79927750754, 0.21954348034
> c, 1.3, -0.40072398852E-01, -0.21807045028, -0.51294466049
> c, 4.4, 1
> d, N , 1.0000000
> c, 1.1, 1
> ! SULFUR (10s,7p,1d) -> [4s,3p,1d]
> ! SULFUR (10s,7p,1d) -> [4s,3p,1d]
> s, S , 9184.9303010, 1381.5105503, 313.87147580, 88.053870623, 27.039914905, 45.648731303, 4.9664522326, 2.0116242047, 0.35661077013, 0.13507221477
> c, 1.5, -0.22294387756E-02, -0.16683029937E-01, -0.75262436116E-01, -0.19376827038, -0.17718020803
> c, 6.8, -0.10736062573, 0.65066293018, 0.59712155354
> c, 9.9, 1
> c, 10.10, 1
> p, S , 261.98233439, 61.306894736, 19.103729887, 6.6567720378, 2.3959635161, 0.61776161679, 0.16993376871
> c, 1.5, -0.92729929822E-02, -0.66547669241E-01, -0.24828595903, -0.48703847402, -0.39337850312
> c, 6.6, 1
> c, 7.7, 1
> d, S , 0.5500000
> c, 1.1, 1
> }
>
>
> gdirect
>
> {multi
> OCC,122,88
> CLOSED,118,88
> FROZEN,2101.2
> WF,416,1,0
> START,2101.2
> ORBITAL,2140.2
> NATORB,PRINT,CI}
>
> put,molden,mos.molden
>
> {pop
> density,2140.2}_______________________________________________
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