From NWChem
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7:10:14 AM PST  Tue, Feb 28th 2012 

Hi,
I am trying to run a DFT single point calculation with roughly 2000 electrons. The calculation stops before the first iteration with the following error :
Loading old vectors from job with title :
Time after variat. SCF: 177.8
Time prior to 1st pass: 178.1
Grid_pts file = ./1Auarmchair9x17.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 76 Max. recs in file = 53809113
0: error ival=4
(rank:0 hostname:nodee328 pid:596):ARMCI DASSERT fail. openib.c:armci_call_data_server():2010 cond:(pdscr>status==IBV_WC_SUCCESS)
I am running the calculation on 48 cpus with a total of 80 Go. I tried increasing the global memory to 60 Go without success.

Edited On 7:14:59 AM PST  Tue, Feb 28th 2012 by Chloe




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7:18:00 AM PST  Tue, Feb 28th 2012 

I also added the following commands to my script
setenv ARMCI_DEFAULT_SHMMAX 2048
unsetenv MA_USE_ARMCI_MEM
What else could the problem be? Thanks in advance,
Chloe

Edited On 7:20:28 AM PST  Tue, Feb 28th 2012 by Chloe




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


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12:03:41 PM PST  Tue, Feb 28th 2012 

Please post the input file

Chloe,
Could you please post the complete input file (with basis set and  if available  ecp fields, of course)
Thanks, Edo




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1:04:51 PM PST  Tue, Feb 28th 2012 

Here's a typical input file. First, I calculate the electronic structure with HartreeFock to ensure convergence. For that, I use a fragment guess. This calculation is fine. It's the DFT that crashes. I tried using an atomic guess in the DFT block without success. If you want the full input file with the geometries, I can send it by email (it is quite long).
echo
start
memory 80000 mb
geometry full units angstrom noautoz nocenter
...
symmetry c1
end
geometry frag1 units angstrom noautoz nocenter
...
symmetry c1
end
geometry frag2 units angstrom noautoz nocenter
...
symmetry c1
end
basis
C library 321g*
H library 321g*
Au library lanl2dz_ecp
end
ecp
Au library lanl2dz_ecp
end
set geometry full
set tolguess 1e7
scf
direct
vectors fragment frag1.movecs frag2.movecs output HF.movecs
maxiter 400
end
task scf
dft
direct
xc b3lyp
vectors input HF.movecs output full.movecs
iterations 700
convergence ncyds 700
print "final vectors"
task dft energy




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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1:23:16 PM PST  Wed, Feb 29th 2012 

Could you send the full input deck to bert.dejong@pnnl.gov and edoardo.apra@pnnl.gov so we can try to run it and see.
Bert
Quote:Chloe Feb 28th 8:04 pmHere's a typical input file. First, I calculate the electronic structure with HartreeFock to ensure convergence. For that, I use a fragment guess. This calculation is fine. It's the DFT that crashes. I tried using an atomic guess in the DFT block without success. If you want the full input file with the geometries, I can send it by email (it is quite long).
echo
start
memory 80000 mb
geometry full units angstrom noautoz nocenter
...
symmetry c1
end
geometry frag1 units angstrom noautoz nocenter
...
symmetry c1
end
geometry frag2 units angstrom noautoz nocenter
...
symmetry c1
end
basis
C library 321g*
H library 321g*
Au library lanl2dz_ecp
end
ecp
Au library lanl2dz_ecp
end
set geometry full
set tolguess 1e7
scf
direct
vectors fragment frag1.movecs frag2.movecs output HF.movecs
maxiter 400
end
task scf
dft
direct
xc b3lyp
vectors input HF.movecs output full.movecs
iterations 700
convergence ncyds 700
print "final vectors"
task dft energy




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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1:24:19 PM PST  Wed, Feb 29th 2012 

Also, what platform are you running on?
Bert




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7:00:21 AM PST  Thu, Mar 1st 2012 

It's an Infiniband cluster running Scientific Linux 6.1.
I realize this problem only occurs with large DFT calculations. Smaller ones end properly.
Chloe




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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11:16:18 AM PST  Thu, Mar 1st 2012 

Please send us the large input deck that fails. How many processor cores were you running this on?
Bert
Quote:Chloe Mar 1st 2:00 pmIt's an Infiniband cluster running Scientific Linux 6.1.
I realize this problem only occurs with large DFT calculations. Smaller ones end properly.
Chloe



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