CCSDTLR Not Compiled Error in Example ccsdt polar small.nw

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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

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Although the memory is increased or "set tce: xmem 250" is used, GA cannot be changed, so the calculation fails.
My question is how to increase GA?
Thanks for your advice.
Edited On 8:06:32 AM PDT - Sat, Oct 11th 2014 by Xiongyan21

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Although the memory size is increased or "set tce: xmem 250" used, GA cannot be changed, so the calculation fails.
My question is how to increase GA, e.g., throuhg shmmax setting?
Edited On 8:07:08 AM PDT - Sat, Oct 11th 2014 by Xiongyan21

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If you need to increase shmmax, here is how to do it on Linux: http://www.linuxforums.org/forum/red-hat-fedora-linux/17025-how-can-i-change-shmmax.html

Changing shmmax on OS X: http://www-01.ibm.com/support/knowledgecenter/SSGU8G_11.70.0/com.ibm.relnotes.doc/notes/if...

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Thanks a lot.
I have successfully increased shmmax on MAC OS X, but still got the same error message.
Edited On 2:01:11 AM PDT - Mon, Oct 13th 2014 by Xiongyan21

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Thanks, the total memory ,GA, etc., all can be changed.
Edited On 4:29:37 AM PDT - Sat, Oct 18th 2014 by Xiongyan21

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In order to save time, only 0.0885585 / au was chosen for the test.
Parallel calculations were unable to finish the last step trivial calculation after tens of hours, following
the converged CCSDT-LR iterations, and a sequential one gave
...

isotropic 8.4607437 1.2537531
anisotropic 13.3830280 1.9831606
Edited On 4:27:54 AM PDT - Sun, Oct 19th 2014 by Xiongyan21

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Quote:Xiongyan21 Oct 9th 1:04 am
Thanks a lot. I have already removed '2eorb' according to the manual , or the program would stop earlier.


Yeah, I think this is a regression from when I originally wrote this code, but the fix you found is the best one. Fixing it in the source would take an enormous amount of effort and would achieve the same thing as changing that one line of the input file.

Sorry for the trouble.

Jeff

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Quote:Xiongyan21 Oct 11th 3:03 pm
Although the memory size is increased or "set tce: xmem 250" used, GA cannot be changed, so the calculation fails.
My question is how to increase GA, e.g., throuhg shmmax setting?


That input option is not relevant to CCSDT-LR.

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Quote:Xiongyan21 Oct 12th 3:19 am
Thanks a lot.
I have successfully increased shmmax on MAC OS X, but still got the same error message.


This test might be too larger for a Mac laptop. I ran it on a workstation when I created it.

On Mac, I use ARMCI-MPI to avoid various GA issues.

Jeff

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Quote:Jhammond Dec 10th 7:47 am
Quote:Xiongyan21 Oct 12th 3:19 am
Thanks a lot.
I have successfully increased shmmax on MAC OS X, but still got the same error message.


This test might be too larger for a Mac laptop. I ran it on a workstation when I created it.

On Mac, I use ARMCI-MPI to avoid various GA issues.

Jeff


Thanks.
This is caused by the sign "#" not deleted in the input line, a funny mistake.
Edited On 9:46:10 PM PST - Wed, Dec 10th 2014 by Xiongyan21

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Thanks a lot.
ARMCI-MPI is wonderful if the various GA issues can be avoided when it is compiled on MAC, which makes the TCE calculations of larger molecules for me feasible.
Edited On 5:50:28 AM PST - Thu, Dec 11th 2014 by Xiongyan21

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@Mernst

Can you send me the two log files via email so I can vimdiff them locally? I think you know my email already.

Thanks,

Jeff

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According to QA/tests/tce_polar_ccsdt_small/tce_polar_ccsdt_small.out, that test took 20 minutes on 2 nodes 6 years ago. However, that was using the code that still allowed the use of 2eorb with CCSDT.


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