[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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