 |
SEARCH
TOOLBOX
LANGUAGES
Forum Menu
CCSDTLR Not Compiled Error in Example ccsdt polar small.nw
From NWChem
Viewed 10590 times, With a total of 28 Posts
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 9:28:58 PM PDT - Tue, Oct 7th 2014 |
|
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
|
|
Edited On 11:30:21 PM PDT - Tue, Oct 7th 2014 by Xiongyan21
|
|
|
|
|
|
Gets Around
Threads 18
Posts 133
|
|
| 10:36:31 PM PDT - Tue, Oct 7th 2014 |
|
To run this example you need to compile NWChem with the environment variable CCSDTLR=y set.
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 11:56:45 PM PDT - Tue, Oct 7th 2014 |
|
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.
|
|
Edited On 12:48:46 AM PDT - Thu, Oct 30th 2014 by Xiongyan21
|
|
|
|
|
|
Gets Around
Threads 18
Posts 133
|
|
| 12:33:08 PM PDT - Wed, Oct 8th 2014 |
|
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.
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 9
Posts 1507
|
|
| 4:03:20 PM PDT - Wed, Oct 8th 2014 |
|
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
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 6:04:34 PM PDT - Wed, Oct 8th 2014 |
|
| Thanks a lot. I have already removed '2eorb' according to the manual , or the program would stop earlier.
|
|
Edited On 6:14:20 PM PDT - Wed, Oct 8th 2014 by Xiongyan21
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 11:51:34 PM PDT - Wed, Oct 8th 2014 |
|
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?
|
|
Edited On 8:21:02 AM PDT - Thu, Oct 9th 2014 by Xiongyan21
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Forum Vet
Threads 9
Posts 1507
|
|
| 9:02:00 AM PDT - Thu, Oct 9th 2014 |
|
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
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 6:04:56 PM PDT - Thu, Oct 9th 2014 |
|
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
......
|
|
Edited On 9:12:19 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 6:07:50 PM PDT - Thu, Oct 9th 2014 |
|
Output
......Z axis ( b1u symmetry)
---------------------------------------
Iterations converged
CCSD-LR dipole moments / hartree & Debye
|
|
Edited On 9:09:20 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 6:11:41 PM PDT - Thu, Oct 9th 2014 |
|
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
|
|
Edited On 9:11:19 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
|
|
|
|
|
|
Gets Around
Threads 18
Posts 133
|
|
| 5:02:39 PM PDT - Fri, Oct 10th 2014 |
|
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.
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 6:54:36 PM PDT - Fri, Oct 10th 2014 |
|
| Test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.
|
|
Edited On 8:28:24 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 7:10:14 PM PDT - Fri, Oct 10th 2014 |
|
Cannot Increase GA Needed for Example ccsdt_polar_small
|
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.
|
|
Edited On 8:44:29 PM PDT - Fri, Oct 10th 2014 by Xiongyan21
|
|
|
|
|
|
Forum Regular
Threads 45
Posts 214
|
|
| 10:05:37 PM PDT - Fri, Oct 10th 2014 |
|
| I have tried memory=200mb, 100mb, 1000mb, 2000mb,3500mb but still got the same errors.
|
|
Edited On 4:32:50 AM PDT - Sun, Oct 19th 2014 by Xiongyan21
|
|
|
|
|
|
Gets Around
Threads 18
Posts 133
|
|
| 1:59:52 AM PDT - Sat, Oct 11th 2014 |
|
This runs successfully for me. It takes several hours though.
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
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
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
The final outputs are slightly different from the reference outputs given in the input file comments. The formatting and the actual values have both changed. I've put the results on pastebin because the forum is doing that charming thing where it can't handle some text:
http://pastebin.com/Bt48fMgY
|
|
Edited On 2:00:12 AM PDT - Sat, Oct 11th 2014 by Mernst
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
| |
