Dear Amber users,
I've got an error during use of antechamber with Divcon module. I use suse 11 system 64 bit and I've installed amber with ifort-64. Amber version is Amber 9.
"Error: cannot run $AMBERHOME/exe/divcon of bcc() in charge.c properly, exit", and the divcon.out file is also in attachment for your consideration.
MAXIT can be reached because of installation problems, right? If I need to change MAXIT (as posteed here
http://archive.ambermd.org/200606/0019.html ), which file I need to modify? How to check if net charge is proper? (if to use this answer
http://archive.ambermd.org/200606/0019.html).
Best regards,
Andrew
Below is divcon.out The pdb file of ligand and divcon.in are attached:
*****************************************************************************
* *
* DIVCON 2005 *
* *
* Expires: None *
******************************************************************************
(*) COMPILED WITH DIRECTIVES:
PLATFORM UNKNOWN
HAS_LAPACK DEFINED
MPI_IS_ON NOT DEFINED
MPI_NOMC NOT DEFINED
CUTREPUL_IS_ON NOT DEFINED
LARGE_MEMORY_MC NOT DEFINED
MEMORY_OVERLAP NOT DEFINED
SCRF_IS_ON NOW ALWAYS DEFINED
PARAM_IS_ON NOT DEFINED
------------------------------------------------------------------------------
---------------- USER SUPPLIED KEYWORDS --------------------
------------------------------------------------------------------------------
CARTESIAN - CARTESIAN COORDINATE FORMAT SELECTED
AM1 - AM1 HAMILTONIAN TO BE USED
STANDARD - STANDARD CLOSED-SHELL CALCULATION (NO D&C)
DIRECT - DO NOT STORE 2-ELECTRON INTEGRALS IN SCF CALCULATIONS
OPT=BFGS - CARRY OUT A BFGS GEOMETRY OPTIMIZATION
XTEST=0.0001 - GEOMETRY OPTIMIZATION COORDINATE CHANGE CRITERION = 0.00010
CHARGE=0 - A NET CHARGE OF 0.00 TO BE PLACED ON SYSTEM
------------------------------------------------------------------------------
---------------- ADDITIONAL(DEFAULT) KEYWORDS ------------------
------------------------------------------------------------------------------
ECRIT=4.0E-06 - CONVERGENCE CRITERION FOR ENERGY
DCRIT=5.0E-04 - CONVERGENCE CRITERION FOR DMX (DENSITY MATRIX)
MAXIT=100 - MAXIMUM NUMBER OF SCF ITERATIONS ALLOWED
TEMPK=1000.0 - A D&C TEMPERATURE REQUESTED
ADDMM - ADD MM CORRECTION TO PEPTIDE TORSIONAL BARRIER
RMIN=0.5 - MIMIMUM DISTANCE ALLOWED BETWEEN ATOMS
INTGLS=TALMAN - TALMAN INTEGRALS TO BE USED
NOXML - DO NOT GENERATE AN XML FILE
MAXOPT=0 - MAXIMUM NUMBER OF GEOMETRY OPTIMIZATION CYCLES; IT IS
TEN TIMES THE NUMBER OF SOME GEOMETRICAL PARAMETERS
ETEST=2.0E-03 - GEOMETRY OPTIMIZATION ENERGY CHANGE CRITERION
GTEST=5.0E-01 - GEOMETRY OPTIMIZATION GRADIENT COMPONENT CRITERION
DIIS - USE DIIS METHOD IN BFGS GEOMETRY OPTIMIZATION
------------------------------------------------------------------------------
NPAIRS = 1540
NUMBER OF ATOMS = 56
TOTAL NUMBER OF BASIS FUNCTIONS = 164
TOTAL NUMBER OF ELECTRONS = 180
DEFAULT SETTINGS FOR CALCULATION
--------------------------------
- D&C TEMPERATURE OF 1000.00 K WILL BE USED
- NO TIME LIMIT ON CALCULATION
ETEST = 0.002000
XTEST = 0.000100
GNTEST = 1.620185
GTEST = 0.500000
NUMBER OF VARIABLES= 168
UPDATING PAIRLIST
NPAIRS = 1540
WARNING: NO CONVERGENCE IN SCF CALCULATION; MAXIMUM ITERATION COUNT
(MAXIT=100) HAS BEEN REACHED
CYCLE = 0 TIME = 2.042 ENERGY = NaN
GNORM = NaN GRDMAX = NaN GRDAVR = NaN
DELTAE = 0.000000 DELTAX = 0.000000
WARNING: NO CONVERGENCE IN SCF CALCULATION; MAXIMUM ITERATION COUNT
(MAXIT=100) HAS BEEN REACHED
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- application/octet-stream attachment: divcon.in
Received on Fri Mar 06 2009 - 01:21:38 PST
