Hello,
I tried to simulate a system of about 5400 TIP4P water molecules (only
water, not solute) using the parallel version of sander module in AMBER
8 and I use frcmod.tip4pew forcefield parameters. However, I got a core
dump with the following error:
forrtl: error (73): floating divide by zero
0: __FINI_00_remove_gp_range [0x3ff81a21488]
1: __FINI_00_remove_gp_range [0x3ff81a2a200]
2: __FINI_00_remove_gp_range [0x3ff800d5d10]
3: rdparm2_ [_rdparm.f: 1584, 0x1200936b4]
4: sander_ [_sander.f: 2496, 0x12005a538]
5: multisander_ [_sander.f: 885, 0x1200592c0]
6: main [for_main.c: 203, 0x12013d40c]
7: __start [0x1200250c8]
/usr/local/bin/mpirun: 450484 Abort - core dumped
immediately after reading the topology and coordinate files. Enclosed
below are the input and the output. However, when I tried to run the
same sander on different systems (with solute and TIP3P), it worked fine!
Any comment or suggestion is appreciated.
Thanks,
--Dat
Input:
---------
&cntrl
imin=0, irest=0, ntx=1,
ntt=1, tempi=10.0, temp0=300.0,
ntb=2, ntp=2, taup=0.2,
ntc=2, tol=0.0001, ntf=2,
dt=0.002,
ntr=0, iwrap=1,
nstlim=10000, cut=9.0,
ntwe=500, ntwx=500, ntwr=500, ntpr=500,
&end
Output:
-----------
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 23.201
| New format PARM file being parsed.
| Version = 1.000 Date = 06/08/04 Time = 03:43:45
NATOM = 23040 NTYPES = 3 NBONH = 17280 MBONA = 5760
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 40320 NRES = 5760
NBONA = 5760 NTHETA = 0 NPHIA = 0 NUMBND = 3
NUMANG = 0 NPTRA = 0 NATYP = 3 NPHB = 1
IFBOX = 1 NMXRS = 4 IFCAP = 0 NEXTRA = 5760
NCOPY = 0
| Memory Use Allocated
| Real 1697629
| Hollerith 144002
| Integer 1371591
| Max Pairs 6133248
| Max Rstack 989198
| Max Istack 115200
| Total 51319 kbytes
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Received on Fri Jun 11 2004 - 02:53:00 PDT
