Hi, all:
When I ran replica-exchange simulation with implicit solvent and GBSW model on a big molecule (with at least 200 residues) interacting with a small molecule, the simulation crashed with segmentation error with the following shown in the output file:
CHARMM> shake bonh param fast
SHKCOM> SHAKE parameters: TOL = 0.1000D-09 MXITer = 500
3611 constraints will held by SHAKE.
FSSHKINI: Fast shake initialized with 3611 bond constraints and 0 water constraints (3-center).
FSSHKINI: 1314 2-body (CH), 706 3-body(CH2), 295 4-body(CH3), 0 >4-body.
FSSHKINI: Fast shake initialized with 3611 bond constraints and 0 water constraints (3-center).
FSSHKINI: 3611 constraints are in groups of: 0
FSSHKINI: 1314 2-body (CH), 706 3-body(CH2), 295 4-body(CH3), 0 >4-body.
On the screen, it has the following error message:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7F79B58B3467
#1 0x7F79B58B3AAE
#2 0x7F79B4DBA66F
#3 0x6AA520 in __gbsw_MOD_db_surf1
#4 0x771756 in old_energy_
#5 0x607E1C in __energym_MOD_energy
#6 0x4E6F39 in dynamc_
#7 0x4D1AA4 in __dcntrl_mod_MOD_dcntrl
#8 0x4DE388 in __dcntrl_mod_MOD_dynopt
#9 0x415FEA in maincomx_
#10 0x417FAC in MAIN__ at charmm_main.F90:?
Segmentation fault
Even after I removed molsurf TRUE from the GBSW command line, it still showed the same error message. I am wondering where is the error.
