[molpro-user] caspt3 error

[Andy May]

This problem was solved by updating to PL 13.

Best wishes,

Andy

On 31/01/11 13:15, Manhui Wang wrote:
> Dear Benjamin,
> 
> I am wondering whether there is a problem in caspt3 or your
> installation. Have you validated your installation(i,e, all the testjobs
> pass)?  We have seen some problems for Molpro with openmpi in cases
> large memory is used or  jobs are run on multinodes. If this is your
> case, can you try mvapich2 1.5.1p1, which doesn't suffer such problem.
> 
> Best wishes,
> Manhui
> 
> 
> Mintz, Benjamin J. wrote:
>> 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
>>
>>>> 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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>