Re: [AMBER] Problem regarding compiling in cpptraj with openmp

From: Daniel Roe <>
Date: Fri, 5 Jan 2018 08:37:47 -0500


If you're trying to compile *only* cpptraj, you should do it from the
cpptraj source directory, $AMBERHOME/AmberTools/src/cpptraj and run
configure from there ('-amberlib' is a cpptraj-only flag). If you want
to install AmberTools you'll need to follow the error message and get
a more recent version of the GNU compiler collection (I *highly*
recommend doing that - GCC 4.3 itself is about 7 years old!).


On Fri, Jan 5, 2018 at 1:54 AM, Saikat Pal <> wrote:
> Dear all,
> I would like to install Cpptraj with openmp.So I have followed these steps:1) ./configure -openmp gnuthen it shows this error:
> ERROR: RISM and PBSA FFT solver require version 4.3 or higher of the GNU compiler.
> Please re-run configure with the '-nofftw3' flag to use this compiler:
> ./configure -nofftw3 -openmp gnu
> Configure failed due to the errors above!
> Then I have followed this command:2) ./configure -nofftw3 -openmp gnu
> It shows :Error: NetCDF C compile failed.
> Check /home/sandipp/AMBER14/amber14//AmberTools/src/netcdf-4.3.0/netcdf.c.compile.log
> for errors.
> Then I have checked the amber archive
> Then I have followed :
> 3) ./configure -openmp -amberlib gnu
> It shows This error :Error: unknown flag: -amberlib
> Type './configure -help' for options.
> Configure failed due to the errors above!
> Now What should I do ??Plz Help me
> Saikat
> _______________________________________________
> AMBER mailing list

Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Fri Jan 05 2018 - 06:00:10 PST
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