| 1:00:37 PM PDT - Tue, Jun 3rd 2014 |
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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,
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
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
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