[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.


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
  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

 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%)


 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

yours sincerely
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
Email Id-:
diwakerphysics at gmail.com<mailto:diwakerphysics at gmail.com>
diwakerphysics at yahoo.in<mailto:diwakerphysics at yahoo.in>

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