[molpro-user] caspt3 error

[Mintz, Benjamin J.]

Users,

The previous email came from Ben Mintz.  My signature did not get attached.

Benjamin J. Mintz
Research Associate, Postdoctoral
Oak Ridge Leadership Computing Facility (OLCF)
Oak Ridge National Laboratory
Phone: (865) 574-6639
Email: mintzbj at ornl.gov
Gmail: bm0037 at gmail.com

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>> To Users,
>> 
>> I am trying to run a caspt3 computation on the 5th excited state of a radical.  I am getting the following in my output, which is given from a parallel molpro mppx version that was compiled using global-arrays and openmpi 1.4.3 and an infiniband network. This output came from a single process job. I was getting similar results for multiprocess jobs.  I requested 400 mw of memory for this job. I also tried requesting 3000 mw just to test if this was a memory issue, and I got the same results.  The compute nodes have 2 quad-core intel nehalem processes with 32 GB of RAM.  Why am I getting a negative value for the available memory?  Any advice would be appreciated. 
>> 
>> 
>> ARCHNAME  : Linux/x86_64
>> FC        : /cerebro/home/software/intel/composerxe-2011.0.084/bin/intel64/ifort
>> FCVERSION : 12.0.0
>> BLASLIB   : /cerebro/home/software/intel/mkl/lib/intel64/libmkl_solver_ilp64_sequential.a -Wl,--start-group /cerebro/hom
>> e/software/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /cerebro/home/software/intel/mkl/lib/intel64/libmkl_sequential.a /c
>> erebro/home/software/intel/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread
>> id        : vt
>> 
>> Nodes             nprocs
>> compute-0-10.local    1
>> ga_uses_ma=false, calling ma_init with nominal heap.
>> GA-space will be limited to   8.0 MW (determined by -G option)
>> 
>> .
>> .
>> .
>> 
>> Reference energy                    -192.02654945
>> Nuclear energy                       128.02067437
>> Kinetic energy                       192.18101184
>> One electron energy                 -510.85830694
>> Two electron energy                  190.24161912
>> Virial quotient                       -1.00215943
>> Correlation energy                    -0.56946400
>> !RSPT2 STATE 5.1 Energy             -192.596013448829
>> 
>> !RSPT2 STATE 5.1 Dipole moment         0.00000000     0.00000000     0.55143007
>> Dipole moment /Debye                   0.00000000     0.00000000     1.40150364
>> 
>> !RSPT expec            <5.1|H|5.1>  -192.500573879556
>> 
>> Correlation energy                    -0.58781752
>> !RSPT3 STATE 1.1 Energy             -192.614366961542
>> insufficient memory available - require                      0  have 
>> -2314885530418453536
>> the request was for real words
>> 
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