Installation problem of VASP 5.2

[zhu]

Dear sir,
When I compiled vasp5.2 with ifort9 and mkl 10.2.2.025, I copied the makefile.linux_ifc_P4 as makefile and wrote “limit.c�, added “CALL stacksize();� at the beginning of main.F and modified the makefile by adding “limit.o� at the end of the variable in order to avoid segmentation fault. I found many strange error messengers such as “paw.f90(1242): (col. 20) remark: loop was vectorized.� What is wrong? It is part of the makefile. Thank you.
FC=mpif90
# fortran linker
FCL=$(FC)
CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
# -DRPROMU_DGEMV -DRACCMU_DGEMV
FFLAGS = -FR -lowercase -assume byterecl
OFLAG=-O3
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
# mkl.10.0
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread

# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so

BLAS=-L/export/home/mgu/intel/mkl/10.2.2.025/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread

LAPACK=-L/export/home/mgu/intel/mkl/10.2.2.025/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread

# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking, nothing is required (usually)
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \
constant.o jacobi.o main_mpi.o scala.o \
asa.o lattice.o poscar.o ini.o xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o limit.o

INC=

[admin]

did you get errors or just remarks about the vectorization?

[zhu]

It is just remarks not error but there is still some problems. When I used 1 node and 4 processors to run a task for 2 atoms, it could run the parallel requirement of memory was four times as the serial and error still existed. It looks like 4 serial tasks.
Error:
./vasp: /opt/intel/mkl/10.0.3.020/lib/em64t/libiomp5.so: no version information available (required by ./vasp)
./vasp: /opt/intel/mkl/10.0.3.020/lib/em64t/libiomp5.so: no version information available (required by ./vasp)
./vasp: /opt/intel/mkl/10.0.3.020/lib/em64t/libiomp5.so: no version information available (required by ./vasp)
./vasp: /opt/intel/mkl/10.0.3.020/lib/em64t/libiomp5.so: no version information available (required by ./vasp)
/usr/local/spool/ljrs/execd_priv/jobs/421.console.SC: line 49: /export/home/mgu: is a directory
/usr/local/spool/ljrs/execd_priv/jobs/421.console.SC: line 50: /export/home/mgu: is a directory

Output:
vasp.5.2.2 15Apr09 complex
vasp.5.2.2 15Apr09 complex
vasp.5.2.2 15Apr09 complex
vasp.5.2.2 15Apr09 complex
POSCAR found : 2 types and 2 ions
POSCAR found : 2 types and 2 ions
POSCAR found : 2 types and 2 ions
POSCAR found : 2 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
reading WAVECAR
reading WAVECAR
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.687254296604E+02 0.68725E+02 -0.56597E+03 2632 0.774E+02
DAV: 1 0.687254296604E+02 0.68725E+02 -0.56597E+03 2632 0.774E+02
DAV: 1 0.687254296604E+02 0.68725E+02 -0.56597E+03 2632 0.774E+02
DAV: 1 0.687254296604E+02 0.68725E+02 -0.56597E+03 2632 0.774E+02
DAV: 2 -0.196290672007E+01 -0.70688E+02 -0.67113E+02 2956 0.187E+02
DAV: 2 -0.196290672007E+01 -0.70688E+02 -0.67113E+02 2956 0.187E+02
DAV: 2 -0.196290672007E+01 -0.70688E+02 -0.67113E+02 2956 0.187E+02
DAV: 2 -0.196290672007E+01 -0.70688E+02 -0.67113E+02 2956 0.187E+02
DAV: 3 -0.536291836920E+01 -0.34000E+01 -0.33873E+01 3286 0.440E+01
DAV: 3 -0.536291836920E+01 -0.34000E+01 -0.33873E+01 3286 0.440E+01
DAV: 3 -0.536291836920E+01 -0.34000E+01 -0.33873E+01 3286 0.440E+01
DAV: 3 -0.536291836920E+01 -0.34000E+01 -0.33873E+01 3286 0.440E+01
DAV: 4 -0.542306476315E+01 -0.60146E-01 -0.60143E-01 3868 0.617E+00
DAV: 4 -0.542306476315E+01 -0.60146E-01 -0.60143E-01 3868 0.617E+00
DAV: 4 -0.542306476315E+01 -0.60146E-01 -0.60143E-01 3868 0.617E+00
DAV: 4 -0.542306476315E+01 -0.60146E-01 -0.60143E-01 3868 0.617E+00

[admin]

if you did not use a serial executable for the job by error, there must be an error in your MPI installation: please note that in your job you ran the same job 4 times, 1x on each node, not 1 job distributed over 4 nodes.