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Date: Mon, 17 Oct 2005 22:09:08 -0400 (EDT)
From: kawatkar@chem.uga.edu
Subject: [NWCHEM] memory problem in DFT optimization
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Hello,

I am running a dft optimization of a system containing 275 atoms. I tried
test jobs on interactive queue using 4 and 8 processors. The jobs crashed
with following memory related error:

-----------


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:       -7864.35961411
 ------------------------------------------------------------------------
 ao_replicated: insufficient memory 14677362
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
   299: task dft optimize
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 You need to assign at least               14677362  bytes more local memory
 ------------------------------------------------------------------------

----

The input deck I used is as follows:


-------
start test

echo

permanent_dir /home/kawatkar/GMII/modelB

title "modelB containing 275 atoms of the binding site"

geometry units angstroms print xyz autosym noautoz
 Zn        0.00000        0.00000        0.00000
  C        6.43300        0.00000        0.00000
  H        5.95000        0.95600        0.00000
  H        7.26300        0.05800        0.67300
  H        6.78100       -0.16500       -0.99900
  C        5.50200       -1.14700        0.43900
  H        5.98100       -2.11300        0.22700
  H        5.33900       -1.12400        1.52000
  C        4.16300       -1.05600       -0.20300
  N        3.93900       -1.14800       -1.56700
  H        4.62500       -1.38100       -2.26900
  C        2.62300       -0.89200       -1.79700
  H        2.17500       -0.92200       -2.77800
  N        1.99900       -0.63900       -0.66400
  C        2.94500       -0.74100        0.33300
  H        2.67100       -0.59900        1.36700
  C        1.95000        4.63500       -0.40200
  H        1.50200        4.47100       -1.35900
  H        2.25800        5.65600       -0.31900
  H        2.80500        3.99900       -0.29300
  C        0.98200        4.30400        0.75600
  H        1.32600        4.77300        1.68300
  H       -0.02200        4.69300        0.54600
  C        0.88000        2.80200        1.01900
  O        0.61000        2.05400        0.01900
  O        1.09200        2.39900        2.19800
  C       -1.15600        8.75700        0.50100
  H       -0.84500        9.40900        1.29100
  H       -1.84800        9.26900       -0.13200
  H       -0.30300        8.45800       -0.07100
  C       -1.83300        7.50800        1.10300
  O       -2.01900        6.48700        0.42000
  N       -2.18800        7.57700        2.37300
  H       -1.93600        8.39200        2.91300
  C       -2.92900        6.50000        3.04100
  H       -3.82400        6.26900        2.46000
  C       -2.14500        5.15500        3.10500
  H       -1.99300        4.81600        2.07800
  H       -1.14100        5.31800        3.51700
  C       -2.86000        4.08900        3.90000
  C       -4.17300        3.68600        3.79800
  H       -4.96700        4.03100        3.15200
  N       -4.43600        2.65700        4.68300
  H       -5.23700        2.04000        4.61000
  C       -3.27400        2.33800        5.34900
  C       -3.01100        1.33400        6.28800
  H       -3.78000        0.62500        6.57900
  C       -1.71900        1.24700        6.79500
  H       -1.47800        0.46800        7.51400
  C       -0.70800        2.13300        6.37300
  H        0.29200        2.03700        6.79300
  C       -0.96400        3.11400        5.42200
  H       -0.16200        3.75500        5.06500
  C       -2.26300        3.23400        4.89500
  C       -3.32500        7.03200        4.44100
  O       -4.44000        7.54600        4.64600
  N       -2.40900        6.87000        5.40000
  H       -1.54500        6.39500        5.18000
  C       -2.58900        7.40900        6.78800
  H       -3.62200        7.34100        7.05600
  H       -2.29300        8.43800        6.80200
  C       -1.70900        6.63400        7.79300
  H       -0.75800        6.40200        7.28600
  C       -1.36400        7.53600        8.99000
  H       -2.26400        7.91600        9.48500
  H       -0.78300        6.98600        9.73900
  H       -0.77100        8.40300        8.67700
  C       -2.33200        5.28900        8.22600
  H       -2.57100        4.70500        7.33200
  H       -1.56900        4.71200        8.76500
  C       -3.58100        5.40200        9.11000
  H       -4.39600        5.93200        8.60200
  H       -3.93600        4.40300        9.37300
  H       -3.37600        5.93500       10.04500
  C       -0.42800       -4.44600       -2.41100
  H       -1.42800       -4.68500       -2.12100
  H       -0.39300       -4.26200       -3.46500
  H        0.22000       -5.26400       -2.17200
  C       -0.00100       -3.18800       -1.64900
  H        1.09100       -3.12500       -1.57900
  H       -0.33000       -2.28400       -2.16700
  C       -0.54000       -3.12200       -0.21800
  O       -0.61500       -2.00400        0.35300
  O       -0.87900       -4.22200        0.32400
  C       -6.45000       -5.84800       -2.83700
  H       -5.86700       -6.50900       -2.22900
  H       -6.98700       -6.41600       -3.56700
  H       -5.80300       -5.15500       -3.33100
  C       -7.53100       -5.11400       -2.01100
  H       -8.27300       -4.69100       -2.69800
  H       -8.06700       -5.84900       -1.39400
  C       -6.96000       -4.01400       -1.15900
  C       -6.19800       -4.31400       -0.02500
  H       -6.08700       -5.35100        0.28900
  C       -5.58100       -3.29900        0.70000
  H       -4.97600       -3.55200        1.56300
  C       -5.72400       -1.96400        0.31600
  H       -5.25900       -1.17200        0.89400
  C       -6.48800       -1.65300       -0.81000
  H       -6.57700       -0.62100       -1.13400
  C       -7.09800       -2.67500       -1.53900
  H       -7.68600       -2.43000       -2.42100
  C       -2.83000      -10.28500       -2.65700
  H       -2.92100      -10.97500       -1.84500
  H       -3.36500      -10.65800       -3.50400
  H       -1.79700      -10.16600       -2.91200
  C       -3.41400       -8.93100       -2.18100
  H       -3.39600       -8.20200       -3.00200
  H       -4.47500       -9.07300       -1.92700
  C       -2.67500       -8.33300       -0.96300
  H       -2.57300       -9.08700       -0.17100
  H       -1.65300       -8.05400       -1.25400
  C       -3.38300       -7.08900       -0.38900
  H       -3.61300       -6.38700       -1.20100
  H       -4.35000       -7.37500        0.03900
  N       -2.58700       -6.36900        0.61200
  H       -1.84100       -5.76400        0.23900
  C       -2.99700       -5.95200        1.82900
  N       -4.02000       -6.55800        2.48000
  H       -4.50100       -7.34800        2.08600
  H       -4.39800       -6.12500        3.30900
  N       -2.35400       -4.95200        2.41100
  H       -1.69600       -4.40000        1.81900
  H       -2.57600       -4.61500        3.34200
  C        4.88800       -9.16600        1.52300
  H        4.69500      -10.10700        1.05300
  H        4.15300       -8.98600        2.27800
  H        5.86000       -9.18400        1.96900
  C        4.82500       -8.06200        0.42300
  H        5.83900       -7.85800        0.05500
  H        4.26400       -8.44500       -0.43800
  C        4.16400       -6.78800        0.89400
  C        4.83300       -5.85500        1.69400
  H        5.88500       -6.00600        1.93000
  C        4.17600       -4.73900        2.21000
  H        4.70400       -4.02600        2.83700
  C        2.81800       -4.53300        1.92700
  O        2.11700       -3.47800        2.41400
  H        2.70700       -2.85500        2.88600
  C        2.13600       -5.44500        1.11300
  H        1.09300       -5.25600        0.87700
  C        2.81100       -6.55200        0.61300
  H        2.27200       -7.26200       -0.01400
  C        6.08500       -0.29100        4.40200
  H        6.12100        0.21900        3.46200
  H        6.89000        0.04700        5.02000
  H        6.17800       -1.34400        4.23800
  C        4.73800       -0.03000        5.08000
  H        4.75500       -0.34700        6.13200
  H        4.47400        1.03500        5.08200
  C        3.64300       -0.82700        4.39900
  O        3.88800       -1.77100        3.66200
  O        2.37800       -0.50900        4.64700
  H        2.28000        0.28800        5.18800
  C       -3.25500        4.58100       -6.04900
  H       -2.45100        4.01500       -6.47200
  C       -2.59300        5.55500       -5.02200
  H       -2.11200        6.36800       -5.58100
  H       -3.36400        6.02100       -4.39900
  C       -1.57900        4.82200       -4.18600
  N       -1.66800        4.59900       -2.82000
  H       -2.22700        5.10400       -2.14200
  C       -0.67800        3.72100       -2.47100
  H       -0.54600        3.34400       -1.46400
  N        0.04300        3.37200       -3.52000
  C       -0.50900        4.05200       -4.58200
  H       -0.10700        3.95200       -5.58400
  C       -4.24700        3.62600       -5.35100
  O       -5.45400        3.93900       -5.23500
  N       -3.73200        2.52500       -4.78000
  H       -2.76900        2.27900       -4.96300
  C       -4.58500        1.54300       -4.06600
  H       -5.53400        1.42500       -4.58900
  C       -3.95000        0.14300       -4.02200
  H       -4.63400       -0.48300       -3.44300
  H       -3.91100       -0.26300       -5.04200
  C       -2.60800        0.11700       -3.38200
  N       -1.41600        0.36600       -4.05500
  H       -1.29500        0.46600       -5.05200
  C       -0.41400        0.41300       -3.14000
  H        0.60200        0.67700       -3.38300
  N       -0.89500        0.19200       -1.93300
  C       -2.25500        0.01100       -2.06600
  H       -2.88400       -0.14900       -1.20300
  C       -5.15300        1.99400       -2.66900
  O       -5.79300        1.19100       -1.96000
  N       -4.89800        3.26500       -2.28000
  H       -4.19100        3.82400       -2.73500
  C       -5.61400        3.84300       -1.14300
  H       -6.36800        3.15500       -0.82600
  H       -6.08600        4.75000       -1.45900
  C       -4.68800        4.11100        0.05600
  H       -3.94600        4.88800       -0.15400
  H       -5.32600        4.45700        0.87800
  C       -3.96900        2.82900        0.50000
  O       -4.68900        1.85600        0.87400
  O       -2.70400        2.82100        0.44500
  C       -9.29000        3.26900        2.09600
  H      -10.33100        3.11400        2.29100
  H       -9.17800        3.89900        1.23900
  H       -8.83300        3.73400        2.94400
  C       -8.42700        2.04200        1.79500
  H       -8.48800        1.32200        2.62800
  C       -8.83400        1.32500        0.50800
  H       -8.79000        2.00800       -0.34900
  H       -8.17100        0.47900        0.29700
  H       -9.85700        0.93800        0.58700
  O       -7.12000        2.60600        1.72600
  H       -6.43200        2.02700        1.33800
  C      -11.83400       -2.54400        3.25200
  H      -11.79300       -2.43700        2.18900
  H      -12.65300       -3.18100        3.51500
  H      -11.96800       -1.58500        3.70500
  C      -10.52600       -3.18400        3.81300
  H      -10.79100       -3.80600        4.67800
  H      -10.09900       -3.86700        3.06900
  C       -9.47000       -2.18900        4.25700
  C       -9.55100       -1.59600        5.52400
  H      -10.37100       -1.86300        6.18900
  C       -8.60500       -0.66600        5.95800
  H       -8.70400       -0.20100        6.93900
  C       -7.54600       -0.31600        5.11700
  O       -6.58000        0.59500        5.48100
  H       -6.61500        0.76600        6.43000
  C       -7.44000       -0.89100        3.84900
  H       -6.59700       -0.61400        3.22000
  C       -8.39600       -1.81700        3.43500
  H       -8.29200       -2.26400        2.44900
  C       -6.17700       -3.35300        8.40300
  H       -5.79100       -4.12700        9.03600
  H       -7.14100       -3.05100        8.75600
  H       -6.26200       -3.71900        7.40100
  C       -5.22400       -2.15100        8.42900
  O       -4.46400       -1.92400        7.49800
  N       -5.25800       -1.37500        9.51500
  H       -5.90700       -1.53000       10.27100
  C       -4.33100       -0.26500        9.62300
  H       -3.91900       -0.32900       10.62900
  H       -3.54700       -0.47100        8.89500
  C       -4.86300        1.15400        9.39300
  O       -4.15500        2.12700        9.76200
  N       -6.08900        1.29700        8.87500
  H       -6.64800        0.48800        8.64100
  C       -6.63000        2.62900        8.57500
  H       -5.83300        3.28100        8.28500
  H       -7.11400        3.02200        9.44400
  H       -7.33800        2.55600        7.77700
  O       -0.16800       -1.64200        4.92400
  C        0.08900       -2.91500        5.49600
  H        0.49100       -2.74000        6.49900
  H       -0.82900       -3.51100        5.57700
  H        0.82600       -3.47700        4.90400
  C       -0.58300       -1.71700        3.56800
  H        0.11700       -2.31000        2.97500
  C       -0.61100       -0.25500        3.04600
  H       -0.45600        0.36900        3.93200
  O        0.49800       -0.05800        2.17200
  H        0.78400        0.92500        2.25500
  C       -1.95900        0.24300        2.39700
  H       -2.20800        1.18700        2.89400
  O       -1.81100        0.51600        1.00500
  H       -2.16400        1.46200        0.79800
  C       -3.15700       -0.69900        2.61500
  H       -3.17700       -1.38100        1.75000
  O       -4.37600        0.01200        2.73700
  H       -4.40800        0.70300        2.02100
  C       -2.93500       -1.58800        3.84100
  H       -2.69900       -0.99700        4.73700
  O       -1.81500       -2.40800        3.49600
  C       -4.13100       -2.48800        4.13400
  H       -4.42200       -2.99300        3.21100
  H       -4.97100       -1.86400        4.45100
  O       -3.86400       -3.52500        5.08200
  H       -3.88500       -3.10600        5.96000
  H       -3.76000        5.11800       -6.82400
end

basis
  * library 6-31G**
end

dft
  iterations 500
  xc b3lyp
  decomp
end

set geometry:actlist integer 6:16 21:26 37:54 62:74 79:84 89:102 107:124
129:143 148:154 157:167 174:184 192:197 202:209 214:228 248:274

task dft optimize
-------

I saw some messages on the nwchem archives about these types of error but
could not find any solution in them. Does anyone have an idea what could
be  the problem ? I also tried allocating more memory with memory setting
but it did give similar error.

Thanks for your help,

###################################################

Sameer P. Kawatkar
Complex Carbohydrate Research Center,
University of Georgia,
315 Riverbend Road,
Athens, GA 30602.

Phone: 706-542-0263
URL: http://glycam.ccrc.uga.edu/users/sameer/index.html