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CCSDTLR Not Compiled Error in Example ccsdt polar small.nw
From NWChem
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Forum Regular
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| 9:28:58 PM PDT - Tue, Oct 7th 2014 |
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Example ccsdt_polar_small.nw encounted the following error message after "This is what you should get"
......
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
CC-LR Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
------------------------------------------------------------------------
CCSDTLR not compiled (tce_init.F) 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
43: task tce energy
------------------------------------------------------------------------
------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
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Edited On 11:30:21 PM PDT - Tue, Oct 7th 2014 by Xiongyan21
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Gets Around
Threads 18
Posts 133
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| 10:36:31 PM PDT - Tue, Oct 7th 2014 |
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To run this example you need to compile NWChem with the environment variable CCSDTLR=y set.
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Forum Regular
Threads 45
Posts 214
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| 11:56:45 PM PDT - Tue, Oct 7th 2014 |
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I added "export CCSDTLR=y" and recompiled nwchem6.5, but got the same error message.
Could you please explain this to me ?
I cannot find CCSDTLR in the manual.
Thanks.
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Edited On 12:48:46 AM PDT - Thu, Oct 30th 2014 by Xiongyan21
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Gets Around
Threads 18
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| 12:33:08 PM PDT - Wed, Oct 8th 2014 |
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I don't know why you are seeing the same error message. I compiled NWChem with CCSDTLR enabled and I am able to run the example. Of course I also enabled other non-standard features. I don't know if CCSDTLR depends on any of them, though I would expect it to be independent. Here are the extra features I enabled:
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
Based on my testing, you should actually be seeing a different error message, because the input file is incompatible with current NWChem. In tce_polar_ccsdt_small.nw you need to remove the line '2eorb' from the tce block. After that the job should at least run and terminate normally.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 4:03:20 PM PDT - Wed, Oct 8th 2014 |
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Quote:Xiongyan21 Oct 7th 10:56 pmI added "export CCSDTLR=y" and recompiled nwchem6.5, but got the same error message.
This time I cannot detected any warning in the compilation!
Could you please explain this to me ?
I cannot find CCSDTLR in the manual.
Thanks.
In order to recompile with CCSDTLR included, you have to choices
1) recompile the tce directory from scratch, i.e.
cd $NWCHEM_TOP/src/tce
make clean
make CCSDTLR=y
cd ..
make link
2) recompile only the CCSDTLR bits. Unfortunately, this does not automatically kicks in if you define CCSDTLR=y.
You have to execute the following commands, instead:
cd $NWCHEM_TOP/src/tce
touch `grep -l CCSDTLR *.* */*.*`
make CCSDTLR=y
cd ..
make link
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Forum Regular
Threads 45
Posts 214
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| 6:04:34 PM PDT - Wed, Oct 8th 2014 |
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| Thanks a lot. I have already removed '2eorb' according to the manual , or the program would stop earlier.
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Edited On 6:14:20 PM PDT - Wed, Oct 8th 2014 by Xiongyan21
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Forum Regular
Threads 45
Posts 214
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| 11:51:34 PM PDT - Wed, Oct 8th 2014 |
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Thanks very much for your advice. The compilation is successful.
Now I encounter " failed ga_create size/nproc bytes:Received an Error in Communication" during ccsdt iterations.
when I set the memory to 1200mw, or change io ga to 2emet=3, the problem still appears.
How to set memory size in this case?
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Edited On 8:21:02 AM PDT - Thu, Oct 9th 2014 by Xiongyan21
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 9:02:00 AM PDT - Thu, Oct 9th 2014 |
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Quote:Xiongyan21 Oct 8th 10:51 pmThanks very much for your advice. The compilation is successful.
Now I encounter " failed ga_create size/nproc bytes:Received an Error in Communication" during ccsdt iterations.
when I set the memory to 1200mw, or change io ga to 2emet=3, the problem still appears.
How to set memory size in this case?
Please show the last 100 lines of your output files and your complete input file
Thanks
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Forum Regular
Threads 45
Posts 214
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| 6:04:56 PM PDT - Thu, Oct 9th 2014 |
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Input:
echo
start ccsdt_polar_small
- permanent_dir ./perm
- scratch_dir ./scratch
- memory 12000 mb
- R = 2.068 bohr
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
ccsdt
2emet 3
end
......
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Edited On 9:12:19 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
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Forum Regular
Threads 45
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| 6:07:50 PM PDT - Thu, Oct 9th 2014 |
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Output
......Z axis ( b1u symmetry)
---------------------------------------
Iterations converged
CCSD-LR dipole moments / hartree & Debye
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Edited On 9:09:20 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
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Forum Regular
Threads 45
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| 6:11:41 PM PDT - Thu, Oct 9th 2014 |
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X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z -0.0000000 -0.0000000
--------------------------------
Warning: you have not solved the response equations for all axes. Please analyze the results carefully as the average and anisotropic polarizabilities are surely wrong.
CCSD Linear Response polarizability / au
Frequency = 0.1518778 / au
Wavelength = 300.0000066 / nm
available GA memory 7101856 bytes
------------------------------------------------------------------------
createfile: failed ga_create size/nproc bytes 9248672
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
46: task tce energy
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:createfile: failed ga_create size/nproc bytes:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 9248672) - process 0
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Edited On 9:11:19 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
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Gets Around
Threads 18
Posts 133
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| 5:02:39 PM PDT - Fri, Oct 10th 2014 |
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You are trying to allocate 12 GB of memory per processor. Do you have that much RAM? This job does not need much memory. This worked fine for me:
echo
start tce_polar_ccsdt_small
memory 100 mb
geometry units au
symmetry d2h
Ne 0 0 0
end
basis spherical
* library aug-cc-pVDZ
end
tce
freeze core
ccsdt
io ga
end
set tce:lineresp T
set tce:respaxis F F T
set tce:afreq 0.0 0.1
task tce energy
It also worked fine with my default memory settings, no memory directive in the input file itself, but I wanted to see if I could shrink the default memory allocation since top didn't show much resident memory per process. Try using less memory.
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Forum Regular
Threads 45
Posts 214
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| 6:54:36 PM PDT - Fri, Oct 10th 2014 |
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| Test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.
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Edited On 8:28:24 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
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Forum Regular
Threads 45
Posts 214
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| 7:10:14 PM PDT - Fri, Oct 10th 2014 |
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Cannot Increase GA Needed for Example ccsdt_polar_small
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The input is
echo
start ccsdt_polar_small
- memory 1000 mb
- R = 2.068 bohr
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
scf
singlet
rhf
thresh 1e-8
end
tce
freeze core
ccsdt
io ga
end# This turns on linear response
set tce:lineresp T
- Calculate T(1) w.r.t. X and Z only
set tce:respaxis T F T
- Dynamic polarizability frequencies in atomic units
set tce:afreq 0.00000000 0.08855851 0.104551063 0.12977315 0.15187784 # INF, 514.5, 435.8, 351.1, and 300 nm, respectively
task tce energy
This input also cannot work.
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Edited On 8:44:29 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
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Forum Regular
Threads 45
Posts 214
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| 10:05:37 PM PDT - Fri, Oct 10th 2014 |
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| I have tried memory=200mb, 100mb, 1000mb, 2000mb,3500mb but still got the same errors.
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Edited On 4:32:50 AM PDT - Sun, Oct 19th 2014 by Xiongyan21
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