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