"cpsi data alloc: out of heap memory" error

From NWChem

Viewed 128 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 3
Posts 6
I have found an example of the input file here: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id593/SOLVED_PDOS_f_electron_state_... and tried to run it with NWChem

Input file:
title "Gamma-uranium 2-atom bcc cell - electronic structure"
echo

permanent_dir .
scratch_dir .

start gamma
memory 1500 mb

geometry center noautosym noautoz print
 system  crystal
lat_a 3.506
lat_b 3.506
lat_c 3.506
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
U1 0 0 0
U2 0.5 0.5 0.5
end

nwpw
 simulation_cell
ngrid 64 64 64
end
# Spin multiplicity: 2 * 5 (U) = 10
mult 10
monkhorst-pack 5 5 5
ewald_rcut 3.0
ewald_ncut 8
xc hse
cutoff 120.0
#mapping 2
end

set nwpw:minimizer 2 # Grassman LMBFGS minimizer
set nwpw:cif_filename gamma.opt # create a CIF file containing optimization history
set nwpw:lcao_skip .true.
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
set includestress .true.
set includelattice .true.

  1. Get the electronic characteristics of this geometry.
nwpw
 dos
efield
mulliken
end
task pspw energy

task band energy
nwpw
 virtual 16
brillouin_zone
zone_name bccpath
path bcc gamma h n gamma p h n
end
zone_structure_name bccpath
end
task band structure

nwpw
 virtual 16
dos-grid 5 5 5
end
task band dos



However, NWChem gives an error "cpsi_data_alloc: out of heap memory".

I have tried different options, e.g "memory total 8000 mb" or "stack 1300 mb heap 100 mb global 2600 mb noverify" but it always gives this error.

When I use "memory total 10000 mb" the program hangs up.

I run this on the mashine with 4 cores and 48 Gb RAM (Ubuntu 18.04).
What can be the problem?


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC