Hello,
I downloaded the ewald version today and compiled. However, when I tried to run dme example, I ran into the following error. Anybody knows what has happened?
Thank you
-Mostafa
GOMC Serial Version 0.97
Started at: Fri Dec 18 22:41:16 2015
On hostname: chem80
This code was compiled to support the canonical (NVT) ensemble.
Warning: 1-4 electro static scaling has been set to zero!
Reading from Exotic Parameter File file: ./Par_TraPPE.inp
Finished reading Exotic Parameter File file: ./Par_TraPPE.inp
Reading from system PDB coordinate file file: ./STEP3_START_DME_BOX_0.pdb
Finished reading system PDB coordinate file file: ./STEP3_START_DME_BOX_0.pdb
REMAINDER! 1-4 Interaction is OFF
Min. Box Size: 8000.1
STARTING SIMULATION!!
-- ========== --
-- === BOX 0 === --
-- ========== --
Volume: 64000 A^3
Tot # mol: 1000
Molecule Type DME
Number: 1000 ;
Density: 1.1953 g/ml
Energy (in K): total: 9.36237e+10
intra (bonded): 37416.8
inter: 9.36237e+10 ; inter (tail corr.): -196353; elect: 85991.9; real: 88674.8; recip: 22427.8; self: -4.96243e+06; correction: 4.93732e+06
-- ========== --
-- === SYSTEM === --
-- ========== --
Energy (in K): total: 9.36237e+10
inter: 9.36237e+10 ; inter (tail corr.): -196353
intra (bonded): 37416.8 ; intra (nonbonded): 0
; elect: 85991.9; real: 88674.8; recip: 22427.8; self: -4.96243e+06; correction: 4.93732e+06
Printed combined psf to file DME_290_00_K_u_2605.psf
Floating point exception (core dumped)