compile vasp with new neb code

boy7478 · Post by **boy7478** » Wed Apr 11, 2007 1:22 pm

Hi all,
our group has compiled new Henkelman code to our vasp 4.6.26.
the result, new vasp has lower size in byte. from the original version around 20 Mbyte then it became only around 3 MByte.

is it normal?

thanks.

Post by **graeme** » Wed Apr 11, 2007 4:53 pm

I can't imagine how this happened. We add a few modules which might slightly increase the binary size. Our binaries, built with PGI, are 8MB. The decrease in binary size is very strange.

boy7478 · Post by **boy7478** » Thu Apr 12, 2007 1:08 pm

PGI is parallel code in Fortran,right?
Does it mean that we have to make changes in makefile & compile of the parallel version of vasp instead of serial version?

thanks.

Post by **graeme** » Thu Apr 12, 2007 2:15 pm

PGI (Portland Group) is just a fortran compiler. It is generally good to build both serial and parallel versions of vasp. To use the NEB, you must have the parallel version. The dimer and lanczos methods can both be run in serial or parallel.

andri · Post by **andri** » Thu Apr 12, 2007 4:43 pm

Did your old executable have all the necessary libraries build statically into it? Try to run "ldd <old_executable>" and "ldd <new_executable>" and see if there is any difference.

boy7478 · Post by **boy7478** » Mon Apr 16, 2007 11:03 am

refer to file that sent by thshy
Posted: Thu Oct 19, 2006 7:17 am about "A question about NEB", i saw that his vaspts file is having the same size in bytes with the one that we compile.
i've checked what andri suggested, this is the result from the new compiled vasp :
vasp:
/System/Library/Frameworks/vecLib.framework/Versions/A/vecLib (compatibility version 1.0.0, current version 182.24.0)
/opt/ibmcmp/lib/libxlf90.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/opt/ibmcmp/lib/libxlomp_ser.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/opt/ibmcmp/lib/libxlfmath.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version 88.1.8)

and the old one was :
vasp:
/System/Library/Frameworks/vecLib.framework/Versions/A/vecLib (compatibility version 1.0.0, current version 152.0.0)
/opt/ibmcmp/lib/libxlf90.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/opt/ibmcmp/lib/libxlomp_ser.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/opt/ibmcmp/lib/libxlfmath.A.dylib (compatibility version 1.0.0, current version 1.0.0)
/usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version 71.1.1)

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