Please open epot.inc in SOURCE folder of CPMD-3.11.1, search for MAXNEAR and change the statement:
PARAMETER (MAXNEAR=2000)
to
PARAMETER (MAXNEAR=5000)
best,
pb.
On Sep 11, 2006, at 3:52 PM, [EMAIL PROTECTED] wrote:
Dear Dr. Biswas,--
I am getting following error while running gromacs-cpmd interface for my
system.
LMAX-OF-MMQ-EXP 0
INTML-UPD-FREQ 10
OUTRL-UPD-FREQ 50
MM-Near 4289
INTERFACE| Error: MAXNEAR not big enough!
Increase this value in epot.inc
PROGRAM STOPS IN SUBROUTINE INTERFACE| To many near atoms. [PROC= 0]
with regards,
amit
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
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