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We compiled VASP 5.2 using
Red Hat Enterprise Linux Server release 5.8 (Tikanga) (64-bit)
VASP 5.2.12
Portland pgf90 10.3 64-bit
mpich2-1.4.1p1
fftw-3.1.2
GotoBLAS2-1.13
for parallelization on AMD Opteron(TM) Processor 6238 (Opteron Magny-Cours) 2.6 GHz, 4x12 cores. VASP crashed with the following output:

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------

WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
p6_9544: p4_error: interrupt SIGx: 4
p3_9173: p4_error: interrupt SIGx: 4
p7_9669: p4_error: interrupt SIGx: 4
p0_8837: p4_error: interrupt SIGx: 13
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
p0_8837: (21.355469) net_send: could not write to fd=4, errno = 32

========================================
Here attached with part of the makefile

FC=pgf90
# fortran linker
FCL=$(FC)
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DHOST=\"LinuxPgi\" \
-DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
-DRPROMU_DGEMV
FFLAGS = -I/home/opt/fftw3/include -Mfree -tp gh-64 -Kieee
OFLAG=-O2
BLAS= /home/opt/libgoto2_barcelonap-r1.13.a
LAPACK= ../vasp.5.lib/lapack_double.o
FC=mpif90 -I/home/opt/mpich2/include
CPP = $(CPP_) -DMPI -DHOST=\"LinuxPgi\" \
-DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
BLACS=/usr/local/BLACS_lam
SCA_= /usr/local/SCALAPACK_lam

SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(SCA) $(BLAS)

# FFT: only option fftmpi.o with fft3dlib of Juergen Furthmueller

FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

However VASP is successfully compiled and running with ifort and mkl. Any other ideas I could try with PGI compiler?

Additionally, what would be optimal compiler and library for our new AMD machine? Do you have any suggestion about it?





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

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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