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Hello, Amber:
I try to run energy minimization with my protein. The run does not go through, and only generate the .out file. Here is the error message:
using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.1990E-14 at 2.461500
| CHECK d/dx switch(x): max rel err = 0.7670E-11 at 2.772760
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 9287199
| TOTAL SIZE OF NONBOND LIST = 9287199
Exceeding lastrst
lastrst = 2000000
top_stk= 1840755
isize = 213996
request= 2054751
Increase lastrst in the &cntrl namelist
The protein was solvated with water and neutralized with ion. And "leap" did not complain and successed to generate the .prmtop and .inpcrd files. The input file was fine before for other proteins.
I have the .out file attached. I use AMBER 7.
Thank you for your help.
Bo
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Received on Wed Apr 04 2007 - 06:07:53 PDT
