Freq calculation fails

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Dear NWchem users,

I am trying to compute the frequencies at CCSD(T) level with basis aug-cc-pvtz, the system is composed of several H and two C,
after three days running it fails with the message:

CCSD(T) correlation energy / hartree = -0.527427946764739
CCSD(T) total energy / hartree = -81.167505120376788
Cpu & wall time / sec 394.6 423.0
step -5 energy -81.16750512
gradient 0.000039
Last System Error Message from Task 60:: Function not implemented
Last System Error Message from Task 61:: Function not implemented
Last System Error Message from Task 171:: Function not implemented
Last System Error Message from Task 70:: Function not implemented
Last System Error Message from Task 62:: Function not implemented
......
[170:node35] unexpected disconnect completion event from [69:node24]
Assertion failed in file ../../dapl_conn_rc.c at line 1174: 0
internal ABORT - process
 
Im using a Mellanox infiniband switch (40GB/s) and nwchem(6.3) was compiled with intel fortran v.14
im running using 20 nodes. each with 10 cores (total 200 cores) , each node has 64GB of RAM, my input is as follow :
START C2C8
TITLE "FREQ CCSD(T)/aug-cc-pvtz"
CHARGE 1
permanent_dir /home/soporte/25MAYO/NWCHEM/29may/.tmp
scratch_dir /home/soporte/25MAYO/NWCHEM/29may/.tmp
                                                                      
memory stack 1000 mb heap 1000 mb global 4000 mb verify hardfail

GEOMETRY
C -0.114647490 -1.817948140 0.000000000
H -0.466136430 -1.134637200 0.911164050
H 1.082999070 -1.979001030 0.000000000
H -0.416136430 -1.174637200 -0.911164050
C -0.019682100 1.196162620 0.000000000
H 0.122555850 3.111154510 0.132078720
H 0.030855000 0.317414370 0.000000000
H 0.182555850 2.111154510 -0.132078720
H -2.071412810 1.264114560 0.000000000
END

BASIS
  • library aug-cc-pvtz
END


SCF
SINGLET
rhf
thresh 1.0e-10
TOL2E 1.0e-10
maxiter 99
direct
END

driver
maxiter 99
end


TCE
scf
lshift 0.2
diis 4
maxiter 99
thresh 1e-6
CCSD(T)
cuda 1
END

set fock:densityscreen f
TASK TCE FREQUENCIES

Im thinking that it was a memory issue, but im not sure ...
Thank you very much for you help
Jose Luis

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Jose,
Assuming the failure was caused by some intermittent problem you should be able to restart this calculation. Before you try that make sure you keep a copy of the essential files (e.g. cd /home/soporte/25MAYO/NWCHEM/29may/; tar -zcf backup.tgz .tmp). Then change the input file by replacing START with RESTART and remove the GEOMETRY block.
After that just start the calculation again. It should continue where it left off.
Let me know if you encounter any problems.
Huub

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Quote:Huub Jun 4th 8:38 am
Hi Jose,
Assuming the failure was caused by some intermittent problem you should be able to restart this calculation. Before you try that make sure you keep a copy of the essential files (e.g. cd /home/soporte/25MAYO/NWCHEM/29may/; tar -zcf backup.tgz .tmp). Then change the input file by replacing START with RESTART and remove the GEOMETRY block.
After that just start the calculation again. It should continue where it left off.
Let me know if you encounter any problems.
Huub

Dear Huub,
After struggling the last three weeks, the code finish with the same error, ,
I'm thinking that is the switch that is not working correctly (Mellanox, infiniband )
or the compilation. I dont not know what i can do in order to solve it!
thank you very much for your answer.
Jose Luis


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