Re: [AMBER] FW: Regarding AMBER 14

From: David A Case <>
Date: Tue, 11 Aug 2015 07:41:18 -0400

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.


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Received on Tue Aug 11 2015 - 05:00:03 PDT
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