When I am running a simple 2 molecule (1 solvent and 1 solute) setup for classical force field calculation I get an error after successful processing of the prepare task. Any idea what I could do?
Below the program outcome
======================== echo of input deck ========================
start Ac124Ace
echo
print low
title "@U=============== PREPARE FOR CLASSICAL ==============="
prepare
source Ac124Ace.pdb
solvent name Ace model Ace
new_top new_seq
new_rst
periodic
update lists
ignore
write Ac124Ace.rst
end
task prepare
title "@U=============== CALCULATE ENERGY ==============="
md
system Ac124Ace
noshake solute
profile
record coord 1
end
task md energy
end
====================================================================
<< header cut >>
Job information
---------------
hostname = MMKnecht0.back.home
program = nwchem
date = Thu May 1 09:26:50 2014
compiled = Sat_Feb_08_11:51:42_2014
source = /home/uli/Nwchem/nwchem-src-2014-01-28
nwchem branch = Development
nwchem revision = 25178
ga revision = 10467
input = nwchem.nw
prefix = Ac124Ace.
data base = ./Ac124Ace.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
@U=============== PREPARE FOR CLASSICAL ===============
---------------------------------------------------------
Prepare Module
--------------
NWChem Input Module
-------------------
@U=============== CALCULATE ENERGY ===============
----------------------------------------------------
MA_verify_allocator_stuff: starting scan ...
stack block 'xsm', handle 71, address 0xb5fe10c4:
current checksum 3053326696 != stored checksum 472081102
stack block 'xsm', handle 71, address 0xb5fe10c4:
current left signature 2864320785 != proper left signature 2863311530
stack block 'wsm', handle 24, address 0xb5fe383c:
current checksum 3053336782 != stored checksum 142524498
stack block 'wsm', handle 24, address 0xb5fe383c:
current left signature 2864971776 != proper left signature 2863311530
MA_verify_allocator_stuff: scan completed
**********
* 0: Unable to allocate temp array in cf_fix 0
**********
|