AMBER Archive (2009)

Subject: [AMBER] divcon error during antechamber run, convergence problem

From: drugdesign (drugdesign_at_yandex.ru)
Date: Thu Mar 05 2009 - 07:53:59 CST

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



  • application/octet-stream attachment: divcon.in

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