[molpro-user] molpro crashes

[Andy May]

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.
> 
> 
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