[AMBER] compilation of amber12 on cray system

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Thu, 11 Jul 2013 12:07:00 -0700

Hi all,

I am trying to compile amber12 on a cray-system. For the serial compilation
everything is fine and the make.test serial runs fine without any issues.

For the mpi-compilation I do have some problems getting it to work fine. I
generate the config.h file using the following syntax:

./configure -noX11 -nobintraj -crayxt5 -mpi pgi

>From the test-run I get the following output:

Obtaining the PGI suite version:
      pgcc -V
The version is 12.4-0

Testing the cc compiler:
     cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c

Testing the ftn compiler:
     ftn -O1 -o testp testp.f

Testing mixed C/Fortran compilation:
     cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -c -o testp.c.o testp.c
     ftn -O1 -c -o testp.f.o testp.f
     cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c.o
testp.f.o -pgf90libs

Testing pointer size:
     cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o test_pointer_size
Detected 64 bit operating system.

Testing flex: OK

Checking for zlib: OK

Checking for libbz2: OK

Configuring fftw-3.3 for mdgx (may be time-consuming)...

    fftw-3.3 configure succeeded.

The configuration file, config.h, was successfully created.

The next step is to type 'make install'

Cleaning the src directories. This may take a few moments.
Configure complete.

and the compilation ends with the following error

AT12/amber12/bin/mpinab -c dna3.nab
nab2c failed!
make[2]: *** [dna3.o] Error 1

I have seen it on the list but I did not find the solution to it. I have
tried to compile directly like this

mpinab -c dna3.nab

and no new file is generated as asked for in the thread with the same
issue. Any help much appreciated

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Received on Thu Jul 11 2013 - 12:30:03 PDT
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