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Hi, all

I am trying to compile VASP 5.2.12 with pgi compilers 11.9.

I read the article:
http://www.pgroup.com/resources/vasp/vasp_pgi2010.htm .
I can not understand 6-th step, but I can compile vasp.

Then I try to run vasp with Example Files(Hans-on Session 1 ),
Segmentation Fault appears.

Console says,
1_1_O_atom$ ../../vasp.5.2/vasp
vasp.5.2.12 26May11 complex
POSCAR found : 1 types and 1 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.391537707626E+02 0.39154E+02 -0.95952E+02 14 0.335E+02
DAV: 2 0.395426531124E+01 -0.35200E+02 -0.34375E+02 28 0.480E+01
DAV: 3 -0.157646995446E+00 -0.41119E+01 -0.39088E+01 14 0.376E+01
DAV: 4 -0.310540465876E+00 -0.15289E+00 -0.13904E+00 14 0.660E+00
Segmentation fault

Is it possible to compile VASP with pgi compilers ?
If possible, please let met know how to compile.

<span class='smallblacktext'>[ Edited ]</span>

You need to reduce the optimization for broyden.o, add this to the end of your Makefile:

broyden.o: broyden.F
$(CPP)
$(F77) -O1 -Mfree -c $*$(SUFFIX)

See also:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?2.8390

I used the makefile.linux_pg and encountered the same problem as you, with PGI 11.5 / OpenMPI 1.4.3 / ACML / Furthm?ller FFTW. I have a working MPI executable but it is somewhat slower than those produced with any other compiler. However, I did not make any extensive test.

By the way, using CPU-specific optimizations such as "-tp k8-64" worsens the performance.