[molpro-user] help needed
Peterson, Kirk
kipeters at wsu.edu
Tue May 7 17:09:25 BST 2013
Dear Diwaker,
from the top of your output file:
Creating: host=ubuntu, user=diwaker,
file=/home/diwaker/iit/bin/molpro.exe, port=45977
Creating directory /tmp/diwaker
Write error in iow_direct_write; fd=16, l=32768, p=903286784; write returns -1
it is clear that Molpro is using /tmp/diwaker for your scratch files, which is not what you want. Either invoke molpro with
the -d option to specify the location of your large pool of scratch disk space or set the environment variable TMPDIR to point
to this space in either your .cshrc file or .bashrc.
-Kirk
On May 7, 2013, at 12:15 AM, diwaker kumar <diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>> wrote:
Respected sir and dear molpro users
i am a new user to molpro and also beginner to linux/ubuntu system.. i am facing this problem as mentioned under
my molpro details are as under
i have i7 processor and 16 gb ram machine with 500 gb space. i installed linux in a different partition drive of 300 gb space, and done linux installation through windows...in a different drive.
i installed molpro in simple steps
Ist unzip the binary mpp
2ndly run sh command
3rd it ask for molpro directory .. which i supplied as molpro
4th it ask for bin directory i supplied as iit
5th usernamer
6th password for token
7th molpro installation and token succesfully installed
my command line for molpro is
./iit/bin/molpto test1.inp
so i run the file and getting that output , so can u plz help me in sorting it out ,
my input file and output is as under
am running mulliken population analysis on my input file as written below...
***, population analysis
memory,200,m
geometry={
30
C -2.453000 2.123700 0.000000
C -2.453000 1.298700 0.000000
C -1.738000 0.886200 0.000000
C -1.023000 1.298700 0.000000
C -1.023000 2.123700 0.000000
C -1.738000 2.536200 0.000000
C -1.738000 3.361200 0.000000
O -2.451600 3.772300 0.000000
O -1.024400 3.772300 0.000000
C -0.312100 3.361200 0.000000
C 0.400100 3.772300 0.000000
O -1.738000 0.061200 0.000000
C -0.309400 0.886200 0.000000
N -0.314900 0.102400 0.000000
C 0.159500 -0.124400 0.000000
C 0.221400 -0.946700 0.000000
C 0.965300 -1.304200 0.000000
C 1.647200 -0.838100 0.000000
C 1.584000 -0.015800 0.000000
C 0.840100 0.341700 0.000000
C -0.459200 -1.411400 0.000000
C -0.397400 -2.233700 0.000000
C 0.346500 -2.591200 0.000000
C 1.027100 -2.126400 0.000000
C 1.771000 -2.483900 0.000000
C 2.453000 -2.019200 0.000000
C 2.389700 -1.195600 0.000000
C 0.408400 -3.414800 0.000000
C 1.152200 -3.772300 0.000000
C 1.832900 -3.306200 0.000000
}
basis=6-311g
hf
pop;
individual
and i am getting the following error in my out put..
Eigenvalues of metric
1 0.129E-07 0.216E-07 0.284E-07 0.697E-07 0.135E-06 0.198E-06 0.265E-06 0.324E-06
2 0.165E-03 0.953E-03 0.104E-02 0.240E-02 0.308E-02 0.398E-02 0.852E-02 0.107E-01
Contracted 2-electron integrals neglected if value below 1.0D-13
AO integral compression algorithm 1 Integral accuracy 1.0D-13
4660.396 MB (compressed) written to integral file ( 35.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1582338135. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 50 SEGMENT LENGTH: 31998710 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
ERROR WRITING 32768 WORDS AT OFFSET 1076006912. TO FILE 4 IMPLEMENTATION=df FILE HANDLE= 1016 IERR=******
? Error
? I/O error
? The problem occurs in writew
error at command line is
diwaker at ubuntu:~$ ./iit/bin/molpro guptapop.inp
tmp = /home/diwaker/pdir//home/diwaker/iit/bin/molpro.exe.p
Creating: host=ubuntu, user=diwaker,
file=/home/diwaker/iit/bin/molpro.exe, port=45977
Creating directory /tmp/diwaker
Write error in iow_direct_write; fd=16, l=32768, p=903286784; write returns -1
This may indicate a filled disk, or that a disk quota has been exceeded
forrtl: No space left on device
forrtl: severe (38): error during write, unit 6, file /home/diwaker/guptapop.xml
Image PC Routine Line Source
molpro.exe 000000000465AE2A Unknown Unknown Unknown
molpro.exe 00000000046599A5 Unknown Unknown Unknown
molpro.exe 0000000004586BE6 Unknown Unknown Unknown
molpro.exe 000000000451AFE5 Unknown Unknown Unknown
molpro.exe 000000000451A7A1 Unknown Unknown Unknown
molpro.exe 000000000457274F Unknown Unknown Unknown
molpro.exe 0000000002195FB2 Unknown Unknown Unknown
molpro.exe 0000000002198990 Unknown Unknown Unknown
molpro.exe 000000000049BBAE Unknown Unknown Unknown
molpro.exe 00000000023AC5F6 Unknown Unknown Unknown
molpro.exe 00000000004AF054 Unknown Unknown Unknown
molpro.exe 0000000000CA6484 Unknown Unknown Unknown
molpro.exe 0000000000C9CECF Unknown Unknown Unknown
molpro.exe 0000000000C9891D Unknown Unknown Unknown
molpro.exe 00000000004D025C Unknown Unknown Unknown
molpro.exe 000000000040CEAE Unknown Unknown Unknown
molpro.exe 000000000040B8E4 Unknown Unknown Unknown
molpro.exe 000000000040335E Unknown Unknown Unknown
molpro.exe 0000000000400535 Unknown Unknown Unknown
molpro.exe 00000000004004DC Unknown Unknown Unknown
molpro.exe 000000000466C799 Unknown Unknown Unknown
molpro.exe 00000000004003A9 Unknown Unknown Unknown
1: interrupt(1)
WaitAll: No children or error in wait?
diwaker at ubuntu:~$ clear
kindly please help and thanks in advance for ur kind suggestions and help
thanks
yours sincerely
Diwaker
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
+919736660660
Email Id-:
diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>
diwakerphysics at yahoo.in<mailto:diwakerphysics at yahoo.in>
_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130507/9e1f7b6f/attachment.html>
More information about the Molpro-user
mailing list