Hi David,
You told to do first the serial version and then parallel version, would you
little bit specific about the complete installation of all tools of amber
14. Please specify the installation of both parallel and serial version of
AMBER in the same Amber14 directory or what should be the actual procedure ?
I was doing the installation as follows,
$tar -xvf AmberTools15.tar.bz2
$tar -xvf Amber14.tar.bz2
$cd amber14
Setting AMBERHOME variable
$./configure -mpi intel
$make
$make install
$cd AmberTools/src
I'm doing make and make install in each and every directory.
So will you please help me in installing the same.
Regards,
Prasanna
Cont. : (+91) 770 287 6655
-----Original Message-----
From: David A Case [mailto:david.case.rutgers.edu]
Sent: 11 August 2015 17:11
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] FW: Regarding AMBER 14
On Tue, Aug 11, 2015, praSanna kuMar naYak wrote:
>
> I did tried to install AmberTools15 with Amber14, when I did "make"
> within "sqm" directory, I got the following errors,
>
> mpif90 -DBINTRAJ -DEMIL -DMPI -DSQM -c -ip -O3 -fpic -FR
> -I/opt/intel/apps/amber/14/intel/amber14//include
> -I/opt/intel/apps/amber/14/intel/amber14//include -o qm2_energy.SQM.o
> qm2_energy.F90
Don't do this.
The stand-alone sqm is not a parallel program, and should not be built with
the "-DMPI" flag set. If you run the $AMBERHOME/configure script without
the "-mpi" option, and then type "make install", you should get a working
version of sqm.
[If you run configure *with* the "-mpi" option, then "make install" will
skip sqm, since there is nothing to be done. Note that to use Amber and
AmberTools in parallel, you must first install the serial versions of the
codes, then then install the parallel versions.]
If you still have problems, re-post, being sure to say with OS and compiler
you are using.
....dac
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Received on Tue Aug 11 2015 - 05:30:03 PDT
