[molpro-user] help needed
Andy May
MayAJ1 at cardiff.ac.uk
Tue May 7 08:41:49 BST 2013
I believe Kirk already wrote to you about this:
http://www.molpro.net/pipermail/molpro-user/2013-May/005336.html
suggesting it is likely a lack of disk space, and I agree.
If I run your input file it fails with:
? Error
? Too few geometry parameters given on zmatrix line
? The problem occurs in zmatrix
because when specifying geometry like this you need a line between the
number of atoms and the start of the atom specifications (normally used
for a comment), i.e.:
...
geometry={
30
C -2.453000 2.123700 0.000000
...
After fixing this for me the calculation proceeds with no problem,
certainly past where your calculation stopped, although I do see:
CAUTION
VERY SHORT BOND LENGTHS PRESENT - IS THIS RIGHT?
Best wishes,
Andy
On 07/05/13 08:15, diwaker kumar 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>
>
>
>
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