CCSDTLR Not Compiled Error in Example ccsdt polar small.nw

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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
Edited On 11:30:21 PM PDT - Tue, Oct 7th 2014 by Xiongyan21

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To run this example you need to compile NWChem with the environment variable
CCSDTLR=y
set.

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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.
Edited On 12:48:46 AM PDT - Thu, Oct 30th 2014 by Xiongyan21

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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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Quote:Xiongyan21 Oct 7th 10:56 pm
I 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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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

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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?
Edited On 8:21:02 AM PDT - Thu, Oct 9th 2014 by Xiongyan21

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Quote:Xiongyan21 Oct 8th 10:51 pm
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?

Please show the last 100 lines of your output files and your complete input file
Thanks

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Input:
echo
start ccsdt_polar_small
  1. permanent_dir ./perm
  2. scratch_dir ./scratch

    1. memory 12000 mb

  1. 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

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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

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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
Edited On 9:11:19 PM PDT - Fri, Oct 10th 2014 by Xiongyan21

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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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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

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Cannot Increase GA Needed for Example ccsdt_polar_small
The input is
echo

start ccsdt_polar_small


    1. memory 1000 mb
  1. 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

  1. Calculate T(1) w.r.t. X and Z only

set tce:respaxis T F T

  1. 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

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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

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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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