[molpro-user] molpro crashes

[Neeraj Rai]

Thanks Andy,

    Yes, the node has 128 GB of memory. I will have to request system admin
to update it, but it might take some time.

On Sun, Nov 15, 2009 at 3:28 PM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

> Neeraj.
>
> Firstly, can I check that your machine has the required amount of
> memory. Your output shows you are running 4 processes on the same node,
> each requiring 1000 mega words of memory (8Gb), which gives a total of
> 32Gb of memory - is this what you have/require?
>
> Also, I notice this is version 2008.1. All licensees of 2008.1 have
> automatically been upgraded for free to 2009.1 licensees, I would
> recommend that you install the latest version.
>
> Best wishes,
>
> Andy
>
> Neeraj Rai wrote:
> > Hello,
> >
> >   MolPro crashes in geometry optimization for the following input. Could
> > someone point me to the cause of this problem. Same job runs fine with
> > MolPro2006 version, albeit on a different machine.
> >
> > input file:
> >
> > memory,1000,m
> >
> GTHRESH,ZERO=1.d-10,ONEINT=1.d-12,TWOINT=1.d-12,ENERGY=1.d-8,ORBITAL=1.d-8,GRID=1.d-8
> > geomtyp=xyz
> > geometry={                 !dummy center in center of mass
> > 15
> > Dimer
> >  U                  0.00000000   -0.00000000    0.00000000
> >  O                  0.00000000    0.00000000    2.06000000
> >  O                 -0.00000000    0.00000000   -2.06000000
> >  O                  2.06000000   -0.00000000    0.00000000
> >  O                 -2.06000000   -0.00000000    0.00000000
> >  O                 -0.00000000   -2.06000000    0.00000000
> >  O                 -0.00000000    2.06000000    0.00000000
> >  H                  0.00000000    2.54000000   -0.83138439
> >  H                  0.00000000    2.54000000    0.83138439
> >  H                  2.54000000   -0.00000000    0.83138439
> >  H                  2.54000000    0.00000000   -0.83138439
> >  H                 -2.54000000    0.00000000    0.83138439
> >  H                 -2.54000000   -0.00000000   -0.83138439
> >  H                  0.00000000   -2.54000000   -0.83138439
> >  H                 -0.00000000   -2.54000000    0.83138439
> > }
> > set,charge=+2
> > basis={
> > ecp,U,ecp60MWB;
> > spdfg,U,ECP60MWB_ANO;C;          ! use ANO generalized contracted basis
> set
> > spdf,O,aug-cc-pVTZ;C;
> > spd,H,aug-cc-pVTZ;C;
> > }
> > text, calculation for complex
> > KS,B3LYP
> > optg
> >
> > frequencies
> >
> > ---------------------------------------End Input--------------------
> >
> > the output looks like this.
> > skipping some lines..
> >
> >  cpu       : Opteron 2293.903 MHz
> >  FC        : /user/knowles/andy/intel/fce/10.1.013/bin/ifort
> >  FCVERSION : 10.1
> >  BLASLIB   : -L/user/knowles/andy/intel/mkl/9.1/lib/em64t -lmkl_em64t
> > -lguide -lpthread -openmp
> >  id        : msiedu
> >
> >  MPP nodes nproc
> >  elmo06       4
> >  ga_uses_ma=false, calling ma_init with nominal heap.
> >  GA-space will be limited to   8.0 MW (determined by -G option)
> >
> > skipping some more and the end look like this
> >
> >  GY15 / ANGSTROM             0.00000000    -2.54000000
> > -2.59675145     0.04377640   155.33890988
> >  GZ15 / ANGSTROM             0.00000000     0.83138439     0.83959798
> > -0.00986593   155.33890989
> >  Convergence:                0.00000000  (line search)
> > 0.43228474     0.24300890  (total)
> > 1:Terminate signal was sent, status=: 15
> > 2:Terminate signal was sent, status=: 15
> > 3:Terminate signal was sent, status=: 15
> > tmp =
> >
> /home/elmo2/rain/pdir//usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe.p
> >  Creating: host=elmo06, user=rain,
> >
> > file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
> > port=18015
> >  Creating: host=elmo06, user=rain,
> >
> > file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
> > port=21129
> >  Creating: host=elmo06, user=rain,
> >
> > file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
> > port=22326
> >  Creating: host=elmo06, user=rain,
> >
> > file=/usr/local/molpro/2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
> > port=2775
> >   4: interrupt(1)
> > Last System Error Message from Task 1:: No such file or directory
> > forrtl: error (78): process killed (SIGTERM)
> > Image              PC                Routine            Line
> > Source
> > molprop_2008_1_Li  0000000002AAC3EA  Unknown               Unknown
>  Unknown
> > molprop_2008_1_Li  0000000002AAB5EA  Unknown               Unknown
>  Unknown
> > molprop_2008_1_Li  0000000002A4CC5E  Unknown               Unknown
>  Unknown
> >
> > Thanks.
> >
> >
> >
> > --
> > Regards,
> > Neeraj.
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>



-- 
Regards,
Neeraj.
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