From NWChem
Viewed 1079 times, With a total of 2 Posts
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Gets Around
Threads 3
Posts 85
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| 12:20:16 PM PST - Mon, Jan 25th 2016 |
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It seems that SCS-CCSD is not written to RTDB correctly or at all, which means that the printout on restart is bogus.
This post is for tracking this bug, because I'm not aware of an other way to do it, other than https://github.com/jeffhammond/nwchem/issues/5, which of course is only useful to me.
Start
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
g_st2 size: 325 MB
mem. avail 1891 MB
Memory based method: ST2 is allocated
ST2 array is replicated 0.32s
1 -1.3848491782 -1.385D+00 1.603D-07 2920.35 0.65 2796.27
g_st2 size: 325 MB
mem. avail 1891 MB
Memory based method: ST2 is allocated
ST2 array is replicated 0.16s
2 -1.3848491790 -7.499D-10 1.427D-07 1655.97 0.63 1531.99
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
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Reference energy: -380.339222153928404
CCSD corr. energy: -1.384849178954665
Total CCSD energy: -381.724071332883057
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.301173310594643
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -1.083675868360022
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -1.716594193789175
Total SCS-CCSD energy: -382.055816347717609
Restart
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 20
mxvec = 5
memory 274965444
Restarting from old vector in
/home/admin/NWCHEM/scratch/w5_rccsd-t_aug-cc-pvtz_energy.t2
CCSD is already converged
-----------
CCSD Energy
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Reference energy: -380.339222153928858
CCSD corr. energy: -1.384849176076638
Total CCSD energy: -381.724071330005472
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -1.384849176076638
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: 0.000000000000000
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -1.564879568966601
Total SCS-CCSD energy: -381.904101722895462
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 10
Posts 1603
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| 2:45:20 PM PST - Mon, Jan 25th 2016 |
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Thanks for reporting the bug.
I have just checked in a fix in the SVN repository (but I have not fully tested it yet)
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Gets Around
Threads 3
Posts 85
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| 2:54:16 PM PST - Mon, Jan 25th 2016 |
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| Thanks! That was fast. The machine where I discovered this does not have internet access so I'm running NWChem 6.6 rather than SVN. I will switch to a new machine and attempt to verify the fix later in the week.
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