[Pw_forum] ph.x v3.2 on NEC SX-8
wlyim at puccini.che.pitt.edu
wlyim at puccini.che.pitt.edu
Wed Dec 27 22:29:17 CET 2006
Dear Sir/Madam,
I compiled espresso-3.2 on NEC SX-8. The scf and nscf calculations can be
completed successfully, but a problem was encountered when ph.x started,
which seemed to be related to do dmxc_spin set startup. The error message
is as follows.
=========================================================================
$ mpirun -np 2 ./ph.x -npool 2 -in Co.ph.1.in
Program PHONON v.3.2 starts ...
Today is 27Dec2006 at 22: 1: 8
Parallel version (MPI)
Number of processors in use: 2
K-points division: npool = 2
Ultrasoft (Vanderbilt) Pseudopotentials
Planes per process (thick) : nr3 = 36 npp = 36 ncplane = 600
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 36 271 5907 36 187 3285 61 627
0 36 271 5907 36 187 3285 61 627
nbndx = 22 nbnd = 22 natomwfc = 12 npwx = 428
nelec = 18.00 nkb = 36 ngl = 245
Check: negative/imaginary core charge= -0.000009 0.000014
negative rho (up, down): 0.861E-04 0.000E+00
starting from an old run
Doing now the calculation for q point nr 1
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
* 253 Invalid operation PROG=funct.dmxc_spin ELN=1193(400091fb8)
**** 99 Execution suspended PROG=funct.dmxc_spin ELN=1193(400091fb8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
Called from phq_setup ELN=175(40027af54)
Called from phonon ELN=264(4000027a8)
* 252 Floating-point zero divide PROG=funct.dmxc_spin
ELN=1193(400091fb8)
./ph.x(lang:f90): signal trap(SIGTERM: Software termination)
v00: mpid: MPI process (universe = 0, rank = 1) terminated by exit(2)
v00: mpid: MPI process (universe = 0, rank = 0) terminated by exit(1)
$
=======================================================================
I am also attaching the make.sys file below.
=====================================================================
# System-dependent definitions for NEC SX6 - Contributed by Guido Roma
# Edit according to your needs
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
.f90.o:
$(CPP) $(CPPFLAGS) $*.f90 $*.F90
$(F90) $(F90FLAGS) -c $*.F90 -o $*.o
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
MAKE = sxmake
CPP = /SX/usr/lib/sxcpp
DFLAGS = -P -E -DASL -D__USE_3D_FFT -DHAS_ZHEGVX -DLANGUAGE_FORTRAN
-D__SX6 -USX -D__MPI -D__PARA
## For libfft library, part of Mathkeisan Libraries
#DFLAGS = -P -E -DHAS_ZHEGVX -DLANGUAGE_FORTRAN -D__SX6
## For libjmfft library (www.idris.fr) by Jean-Marie Teuler
#DFLAGS = -P -E -DZZFFT3D=ccfft3d -DHAS_ZHEGVX -DLANGUAGE_FORTRAN
-D__SX6
FDFLAGS = $(DFLAGS)
IFLAGS = -I../include
MODFLAGS = -I. -I../Modules -I../PW -I../PH -I../iotk/src
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
# For fft routines of ASL library
CPPFLAGS = $(DFLAGS) $(IFLAGS)
HOST = -sx8
BASIC = -float0 -P stack $(HOST) -USX
MISC = -eab -R5 -Wf" -P nh -ptr byte" -Wf,"-Ncont -A dbl4"
MISC1 = -eab -R5 -Wf" -P nh -ptr byte" -Wf,"-cont -A dbl4"
PROF = -p
FTRACE = -ftrace
OPT = -C hopt -Wf" -pvctl noifopt loopcnt=9999999 expand=12 fullmsg
vwork=stack -fusion -O noif"
OPTVSAFE = -C vsafe -Wf" -pvctl loopcnt=9999999 fullmsg vwork=stack "
OPT0 = -C debug
DEBUG = -g
DEBUGOPT = -Wf" -init stack=zero heap=zero"
# CC = sxc++
CC = sxcc
CCLOCAL = cc
F90 = sxmpif90
MPIF90 = sxmpif90
F77 = sxmpif90
MPIF77 = sxmpif90
FFLAGS = -f0 $(BASIC) $(MISC) $(OPT) $(DEBUGOPT)
# $(FTRACE)
# FFLAGS = -f0 $(BASIC) $(MISC) $(DEBUG) $(DEBUGOPT) $(OPT0)
# FCAUTIOUS = -f0 $(BASIC) $(MISC1) $(DEBUG) $(DEBUGOPT)
F90FLAGS = $(BASIC) $(MISC) $(OPT) $(DEBUGOPT) $(IFLAGS) $(MODFLAGS)
# CFLAGS = -DLANGUAGE_C -DNEC -DSX -I$(INC_DIR) -hfloat0,0,acct
CFLAGS = -D__SX6 $(IFLAGS) $(MODFLAGS) -D__MPI -D__PARA
# With ASL fft libraries (and libfft for CP crayfft.f90)
LIBS = -llapack -lblas -lasl -lfft
## With libfft (Mathkeisan) libraries
## be careful, versions <= 1.4 are buggy (zzfft3d),
##wait for 1.5 (expected end of 2003)
# LIBS = -llapack -lblas ../zzfft3d.o -lfft
## You can find the jmfft Cray compatible library written
## by Jean-Marie Teuler on www.idris.fr (search for jmfft)
# LIBS = -llapack -lblas -L$(HOME)/mylocal/lib -ljmfft
LD = $(MPIF90)
# LDFLAGS = $(BASIC) $(PROF) $(FTRACE)
LDFLAGS = $(BASIC) $(DEBUG) $(DEBUGOPT) \
-p
# -p -Wl" -f zero "
AR = sxar -ruvs
ARFLAGS =
RANLIB = echo
=================================================================================
I will be very apprecated if somebody can help.
Many thanks in advance.
Best regards,
William
--
Dr. Wai-Leung Yim
Institut fuer Reine und Angewandte Chemie,
Theoretische Chemie,
Carl von Ossiezky Universtaet Oldenburg,
26129 Oldenburg,
Germany
Email: wlyim at puccini.che.pitt.edu
Phone: +49-441-798-3950 (office)
Fax: +49-441-798-3964
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