Error in Geometry Optimization

Just Got Here

10:00:44 PM PDT - Mon, Jul 11th 2016

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.

Forum Vet

10:18:25 AM PDT - Tue, Jul 12th 2016

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

11:15:04 PM PDT - Tue, Jul 12th 2016
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.

Forum Vet

9:30:22 AM PDT - Wed, Jul 13th 2016
Natalia, Could you send me the output of the command free -m

Just Got Here

10:09:10 PM PDT - Wed, Jul 13th 2016
ouput: total used free shared buffers cached Mem: 36084 32250 3834 0 102 24244 -/+ buffers/cache: 7902 28182 Swap: 1023 343 680

Forum Vet

1:59:57 PM PDT - Thu, Jul 14th 2016
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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