<div dir="ltr"><div><div><div><div><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><div><div><br clear="all"><div><div><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></div>
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