Error in Geometry Optimization

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Hello!

I tried to optimze the structure containig 71 atoms. At first I got this error:

 exit dftggridv0b: insuff stack        9

I've found on this forum that I need to increase the memory, so I added this string:
 
memory 1024 mb

and got the error:

 Caching 1-el integrals
nwchem: ../../ga-5-2/comex/src-mpi/comex.c:130: _my_malloc: Assertion `memptr' failed.

Please, help me to fix this problem.

I'm running NWChem 6.3 on 8 cores (64 CPUs) with about 30 Gb RAM.
Here is my input file:

start Si35F36

geometry units angstroms print xyz
symmetry Td
Si 0.000000000 5.430000000 -0.000000000
Si -5.430000000 0.000000000 -0.000000000
Si 0.000000000 -0.000000000 -5.430000000
Si -0.000000000 0.000000000 0.000000000
Si -0.000000000 0.000000000 5.430000000
Si 5.430000000 -0.000000000 0.000000000
Si -0.000000000 -5.430000000 0.000000000
F -2.273100000 4.988100000 -2.273100000
F 2.273100000 4.988100000 2.273100000
Si -2.715000000 0.000000000 -2.715000000
Si -2.715000000 0.000000000 2.715000000
Si 2.715000000 -0.000000000 -2.715000000
Si 2.715000000 -0.000000000 2.715000000
F -2.273100000 -4.988100000 2.273100000
F 2.273100000 -4.988100000 -2.273100000
F -3.630600000 3.630600000 0.915600000
F 0.915600000 3.630600000 -3.630600000
Si 1.357500000 4.072500000 1.357500000
F -3.630600000 -0.915600000 -3.630600000
Si -4.072500000 -1.357500000 1.357500000
Si 1.357500000 -1.357500000 -4.072500000
Si 1.357500000 -1.357500000 1.357500000
F 0.915600000 -0.915600000 6.345600000
F 6.345600000 -0.915600000 0.915600000
F 0.915600000 -6.345600000 0.915600000
Si -1.357500000 4.072500000 -1.357500000
F -0.915600000 3.630600000 3.630600000
F 3.630600000 3.630600000 -0.915600000
F -6.345600000 -0.915600000 -0.915600000
F -0.915600000 -0.915600000 -6.345600000
Si -1.357500000 -1.357500000 -1.357500000
Si -1.357500000 -1.357500000 4.072500000
Si 4.072500000 -1.357500000 -1.357500000
F 3.630600000 -0.915600000 3.630600000
F -0.915600000 -6.345600000 -0.915600000
F -4.988100000 2.273100000 -2.273100000
Si 0.000000000 2.715000000 -2.715000000
Si 0.000000000 2.715000000 2.715000000
F 4.988100000 2.273100000 2.273100000
F -4.988100000 -2.273100000 2.273100000
Si -0.000000000 -2.715000000 -2.715000000
end

basis spherical
F library "6-31G(3df,3pd)"
Si library "6-31G(3df,3pd)"
end

dft
direct
grid xfine
xc b3lyp
convergence gradient 1e-6
convergence lshift 0.05
end

memory 1024 mb

stepper
CONVGGM 1e-6
CONVGG 1e-6
MAXITER 100
end

task dft optimize


Thanks in advance
Natalia.

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Memory line at the beginning of input file
Natalia
Please put the following memory line at the beginning of the input file.

memory 3200 mb

In other words, the beginning of your input file should be like this

start Si35F36

memory 3200 mb

 geometry units angstroms print xyz
   symmetry Td
Si  0.000000000  5.430000000 -0.000000000
...


Just Got Here
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Edoapra, thank for your reply.

I tried to put this line at the beginning of the input file

memory 3200 mb

but I got

MA error: MA_init: could not allocate 1677721808 bytes

When I use 'memory 1024 mb' the program works but failed on structures with more number of atoms (about 100-120) with the same errors.

In my /proc/meminfo I found that

MemTotal: 36950988 kB

Should I increase the number of CPUs or is there another problem?

Natalia.

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Posts 1580
Natalia,
Could you send me the output of the command

 free -m

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ouput: total used free shared buffers cached
Mem: 36084 32250 3834 0 102 24244
-/+ buffers/cache: 7902 28182
Swap: 1023 343 680
Edited On 10:11:24 PM PDT - Wed, Jul 13th 2016 by Natalia

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Posts 1580
Only 3.8 GB available
Natalia
Some processes must be using most of the memory on your computer, since you have only 3834 megabytes available out of 36084 megabytes


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