Hi,
I think what David's referring to is-
./configure intel
make install
Which will make the serial version, plus the working sqm you want. Then you
can make the parallel version with
./configure -mpi intel
make install
If my understanding is right, sqm won't run in parallel, however, so the
second configure is for other parts of Amber that do use parallel.
Best,
Kenneth
On Tue, Aug 11, 2015 at 7:59 AM, praSanna kuMar naYak <
prasanna.nayak.locuz.com> wrote:
> 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 - 06:30:04 PDT
