[CPMD-list] Too many roots error in GHERMIT

[Axel Kohlmeyer]

On Fri, 7 Jul 2006, Rad wrote:

RB> Dear All,


dear rad,

RB> 
RB>  PROGRAM STOPS IN SUBROUTINE GHERMIT| too many roots [PROC=   0]
RB> 

RB> 
RB> I got the same error more than year ago when running CPMD-3.9.2 on IA64
RB> system and I forgot how I fixed the problem. Could anyone make a suggestion
RB> on what this error is and how to get around it?

did you check the mailing list archives?

there is a parameter, nmax that is hardcoded in the file ghermit.F
you may get around the problem by increasing it, but i'd like to
see the cpmd input file, that creates this error, there may be
some other way to avoid this stopping.

cheers,
    axel.

RB> 
RB>  
RB> 
RB> Thanks in advance
RB> 
RB> Rad
RB> 
RB>  
RB> 
RB> Here is a portion of the make file I used for compiling the code:
RB> 
RB>  
RB> 
RB> SHELL = /bin/sh
RB> 
RB> #
RB> 
RB> #--------------- Default Configuration for PC-PGI-MPI ---------------
RB> 
RB> SRC  = .
RB> 
RB> DEST = .
RB> 
RB> BIN  = .
RB> 
RB> FFLAGS = -Mr8
RB> 
RB> LFLAGS = -llapack -lblas
RB> 
RB> #LFLAGS = -L../../ libatlas_x86_64_mt
RB> 
RB> CFLAGS =
RB> 
RB> CPP = /lib/cpp -P -C -traditional
RB> 
RB> CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT \
RB> 
RB>                -DPARALLEL -DMYRINET
RB> 
RB> NOOPT_FLAG =
RB> 
RB> CC = mpicc -O2 -I/usr/include -I/usr/include/linux
RB> 
RB> #  -I/usr/include/linux -I/usr/include
RB> 
RB> FC = mpif77 -c -fast
RB> 
RB> LD = mpif77 -fast
RB> 
RB> AR = ar
RB> 
RB> #---------------------------------------------------------------------------
RB> -
RB> 
RB> # Personal Configuration
RB> 
RB> #---------------------------------------------------------------------------
RB> -
RB> 
RB> #---------------------------------------------------------------------------
RB> -
RB> 
RB> # End of Personal Configuration
RB> 
RB> #---------------------------------------------------------------------------
RB> -
RB> 
RB> CFGDEST = .
RB> 
RB> CFGMACH = PC-PGI-MPI
RB> 
RB> CFGQMMM =
RB> 
RB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.