vasp 4.6 optics on itantium2
Posted: Fri Aug 25, 2006 1:43 am
I am having problems with the vasp 4.6 (mpi&serial) optics routines
(LOPTICS=.TRUE.,NPAR=1) on our Itantium2 cluster (ifort 9.1 compiler).
When I run the serial version on a Linux/Pentium system (pgf90 compiler),
it works fine. Diamond is my test case and I can reproduce the plots in
Adolph et al, PRB, (2001).
For the Itantium2 version, however, the NABIJ matrix elements in the
OPTIC file are very different than those I get from the Pentium/PGF90
system. The other parts of the OPTIC file seem ok, however. If I change
compiler options for ifort, the values of NABIJ change, but I still get the
wrong answer. Also, if I change the number of processors N=1,2,8, in the
MPI version, I get different results. I have tried OFLAG = -O0 and also
the ifort 7.1 compiler with no luck.
I am using the following settings:
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 -DPROC_GROUP=8 -Dpro_loop -Duse_collective \
-DRPROMU_DGEMV -DRACCMU_DGEMV
FFLAGS = -FR -lowercase -cm -w95 -tpp2 -safe_cray_ptr
OFLAG=-O3 -unroll0 -ivdep_parallel -fno-alias
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS) -lmpi -lg2c
optics.o: optics$(SUFFIX)
$(FC) $(FFLAGS) $(OFLAG) -c optics$(SUFFIX)
Any suggestions about proper compiler options and/or any other fixes
would be most appreciated.
Thanks!
(LOPTICS=.TRUE.,NPAR=1) on our Itantium2 cluster (ifort 9.1 compiler).
When I run the serial version on a Linux/Pentium system (pgf90 compiler),
it works fine. Diamond is my test case and I can reproduce the plots in
Adolph et al, PRB, (2001).
For the Itantium2 version, however, the NABIJ matrix elements in the
OPTIC file are very different than those I get from the Pentium/PGF90
system. The other parts of the OPTIC file seem ok, however. If I change
compiler options for ifort, the values of NABIJ change, but I still get the
wrong answer. Also, if I change the number of processors N=1,2,8, in the
MPI version, I get different results. I have tried OFLAG = -O0 and also
the ifort 7.1 compiler with no luck.
I am using the following settings:
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \
-DMPI_BLOCK=500 -DPROC_GROUP=8 -Dpro_loop -Duse_collective \
-DRPROMU_DGEMV -DRACCMU_DGEMV
FFLAGS = -FR -lowercase -cm -w95 -tpp2 -safe_cray_ptr
OFLAG=-O3 -unroll0 -ivdep_parallel -fno-alias
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS) -lmpi -lg2c
optics.o: optics$(SUFFIX)
$(FC) $(FFLAGS) $(OFLAG) -c optics$(SUFFIX)
Any suggestions about proper compiler options and/or any other fixes
would be most appreciated.
Thanks!