dear AMBER experts,
during an unrestrained MD simulation, that has already calculated a 600
ps trajectory, I have suddenly encountered a crash with the following
error message accompanied by a coredump:
333 Scalar Real raised by a scalar Real has negative base.
Abort
Beginning of Traceback:
Interrupt at address 513401a in routine '_lwp_killm'.
Called from line 32 (address 510106a) in routine 'raise'.
Called from line 127 (address 416072d) in routine 'abort'.
Called from line 56 (address 1003306d) in routine '_libmerror'.
Called from address 1001103c in routine 'ARERP%'.
Called from address 1004002a in routine 'RTOR%'.
Called from line 1307 (address 104622b) in routine 'RTOR%'.
Called from address 104622b in routine 'RUNMD'.
Called from line 912 (address 1742d) in routine 'SANDER'.
Called from line 334 (address 437661c) in routine '$START$'.
End of Traceback.
I assume that the exponent is smaller than 1 so that the calculation
yields complex numbers, but, to be honest, I have really no idea were to
look for the problem. Does anyone have a hint? The latest restart
coordinates look fine, nothing unusual.
Your help is appretiated a lot, best regards,
Oliver
Received on Wed Jul 12 2000 - 05:22:23 PDT
