VASP error on NEC SX-8

Message

Franky · #1 Post by **Franky** » Tue Jul 10, 2007 8:21 am

Hi,
I am having trouuble to get vasp (4.6.28) working on our NEC SX8.
After the compilation of the serial code, I tried to run the bench_hg test.
The compiler is sxf90 (crosscompilation) and the Makefile is:

SUFFIX=.f
# fortran compiler
FC=sxf90
F77=sxf90
FCL=$(FC)
# vector_nec inserts the NEC-directives for the vectorisation
CPP=./preprocess <$*.F | cpp -P -C -traditional -DHOST=\"NECSX8\" \
-Dkind8 -DNGXhalf -Dvector -DUSE_ERF -Davoidalloc >$*.f
# general fortran flags IEEE double precision
FFLAGS = -f4 -float0 -ew -eab
FFLAGS_F77= $(FFLAGS)
# optimization NEC SX
OFLAG = -Wf "-pvctl loopcnt=1000000 noassume nodivloop novlchk " \
-Wf "-pvctl vwork=stack noverrchk vr256 vchg -i noerrchk -O nomovediv "\
-Wf " -fopp " -Wf"-L fmtlist -L transform"

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH = none
OBJ_NOOPT = none
DEBUG = -Ng
INLINE = -pi line=200000 nest=9 $(OFLAG)

# options for linking IEEE double precision
LINK = -float0 -ew

LIB = ../vasp.4.lib/preclib.o ../vasp.4.lib/timing.fujitsu.o ../vasp.4.lib/diolib.o ../vasp.4.lib/dlexlib.o \
../vasp.4.lib/itmtv.o ../vasp.4.lib/drdatab.o ../vasp.4.lib/crayerrf.o ../vasp.4.lib/sclock_nec.o \
../vasp.4.lib/linpack_double.o -L/SX/usr/lib0 -lnetcdf -lcpp -llapack_64 -lblas_64 -lfft_64

FFT3D = fft3dfurth.o fft3dlib.o
...

But vasp aborted with the following error right away:

*** 167 Incomplete FORMAT specification PROG=chkint ELN=944(4005cc2fc)
Called from chktyp ELN=642(4005c9688)
Called from nitems ELN=131(4005bf6b4)
Called from poscar.rd_poscar_head ELN=207(4000882bc)
Called from vamp ELN=544(40000f670)

** FORMAT pt=16 len=16 ** (
2222222222222222
8000000000000000
*
vasp.4.6.28 25Jul05 complex

****** Program Information ******
Real Time (sec) : 0.121508
User Time (sec) : 0.001794
Sys Time (sec) : 0.075984
Vector Time (sec) : 0.000018
Inst. Count : 241612.
V. Inst. Count : 397.
V. Element Count : 44745.
FLOP Count : 464.
MOPS : 159.363171
MFLOPS : 0.258583
VLEN : 112.707809
V. Op. Ratio (%) : 15.647293
Memory Size (MB) : 48.031250
MIPS : 134.648393
I-Cache (sec) : 0.000839
O-Cache (sec) : 0.000490
Bank (sec) : 0.000000

Seems like there is a problem with the subroutine CHKINT and some format statement but I have no clue what causes the problem.

Does anybody have experience compiling vasp on NEC?
Does anybody know what to do?
Thanks alot.

pavel · #2 Post by **pavel** » Thu Jul 12, 2007 6:28 am

Yes, we have an experience with VASP on NEC computers.
There might be an error in your POSCAR file. Check it paying attention to the specification of integer numbers, which could eventually have decimal point.

Franky · #3 Post by **Franky** » Fri Jul 13, 2007 11:15 am

Hi pavel,
thanks for answering but the problem seems to be my preprocessors which messed up some sourcecode.

But I am still having lots of trouble. I can get things going but vasp seems to be very unstable. For some reason the charge isnt constant and there is a lot of errors concerning the lapack routines.

Could youplease post your Makefileso that I have a reference Makefile that actually works?
I am very thankful for your help.