[molpro-user] caspt3 error

Mintz, Benjamin J. bm0037 at gmail.com
Tue Jan 25 23:19:40 GMT 2011

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 
 the request was for real words

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