getting started with NWCHEM


Just Got Here
hi there everyone
im getting started with nwchem, checked the documentation, looked up what i needed to do and how, set my input script, quite straightforward compared to some other codes. so i'm done testing on my local compute node, and would like to run the actual calculations on a remote cluster i've got access to...

the problem here is that NWCHEM is already compiled on that server, and i'm not allowed to compile a new version on my own into my home dir, so i have to make it work as is

the host provides me with a hideous running script, and no more than that
had to restart the testing, and picked up a simple N2 scf energy calculation
everything goes fine for about 1.3 seconds, then the code tries to compute the initial guess and this error pops up

"guess_dens: ma_push failed 2813500"

i've spent some time trying to figure out what's with it, even tried to google it with really really poor results
any idea or suggestion? anything would be appreciated

freddy

Forum Vet
Freddy
Could you post your input and output files?

Just Got Here
yes of course:

here is the input file
start test
scratch_dir .
permanent_dir .
memory 30 mb
echo

title "test"
geometry
  n  0  0  0
  n  0  0  1.08
end
basis
  n library cc-pvdz
end
task scf


and there comes the last part of the output i'm getting
Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 n                          cc-pvdz                  6       15   3s2p1d


      Symmetry analysis of basis
      --------------------------

        a1g         7
        a1u         0
        a2g         0
        a2u         7
        b1g         1
        b1u         1
        b2g         1
        b2u         1
        eg          6
        eu          6


 Forming initial guess at       1.3s


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

 ------------------------------------------------------------------------
 guess_dens: ma_push failed  2813500
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                                                       
2013-11-05 14:43:14.992 (WARN ) [0x40000f78bd0] :608172:ibm.runjob.client.Job: terminated by signal 6
2013-11-05 14:43:14.992 (WARN ) [0x40000f78bd0] :608172:ibm.runjob.client.Job: abnormal termination by signal 6 from rank 0


this is still puzzling me, havent figured it out yet... probably it's something really simple i don't see

Forum Vet
insufficient memory
Freddy
Please either delete the memory line or change the memory allocation to a larger value (e.g. 500 mb)
Edo

Just Got Here
thanks Edo, once the memory flag was removed the job ran properly
i put a random number in there without thinking it through... actually i'm surprised it took that much memory, nowhere in the output file it is reported that anything required more than 30mb, unless it was interpreted as megabits instead of megabytes...
anyway i'll stick to no memory flag at all in the future, thanks again


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