[molpro-user] molpro crashes

[Andy May]

Neeraj,

Using 2009.1 and running with a reduced memory of:

memory,400,m

I can now see from the output that the RKS fails to converge:

 ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS
...
 No convergence

and therefore the calculation fails later with:

 ? Error
 ? No convergence
 ? The problem occurs in rhfpro

So I think you need to address the non-convergence problem.

Best wishes,

Andy

On 16/11/09 14:00, Neeraj Rai wrote:
> 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
> <mailto: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.
>     >
>     >
>     >
>     ------------------------------------------------------------------------
>     >
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> 
> 
> 
> 
> -- 
> Regards,
> Neeraj.