[molpro-user] direct-MC-SCF is filling harddisk
andreas.b.fuchs at basf.com
andreas.b.fuchs at basf.com
Tue Jun 15 11:41:13 BST 2010
Okay, lsof showed me some big files with the status 'deleted'. I assume
that these are some temporary files which are responsible for the filling
of my disk.
Has anyone an idea what is written to these files and how I can prevent
molpro from writing to these files?
Best, Andreas
Reuti
<reuti at staff.uni-
marburg.de> An
andreas.b.fuchs at basf.com
11.06.2010 14:57 Kopie
molpro <molpro-user at molpro.net>
Thema
Re: [molpro-user] direct-MC-SCF is
filling harddisk (Plain)
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}_______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
More information about the Molpro-user
mailing list