[CPMD-list] Sorry to ask the old question about fileopen.F

Yang Zhenyu yangzy at lnm.imech.ac.cn
Fri Nov 4 14:24:55 CET 2005


 Dear CPMD users:

      I am sorry to ask the same question again about the fileopen.F.
	  As I experienced problems calculating localized orbitals(Xeron-redhat 9.0-Intel Fortran compiler 9.0), I upgraded CPMD (3.9.2)with the recent patch (from Axel, JUN 1st, 2005). I have read the maillist before. Many people
have get this problem solved by the above steps.

      But I still met the problem " 
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL LOCALIZE
PROGRAM STOPS IN SUBROUTINE FILEOPEN| UNKNOWN FILE STATUS".
   
 	 Can anyone tell me how to solve this problem?			
     At the tail of this email, I attach the fileopen.F(after patched) and part of the Makefile in my linux-pc.
   
¡¡¡¡¡¡¡¡¡¡¡¡¡¡
¡¡Best Regards

¡¡Yang Zhenyu				
  State Key Laboratory of Nonlinear Mechanics (LNM)
  Institute of Mechanics, Chinese Academy of Sciences
  No.15 Beisihuanxi Road
  Beijing 100080, P. R. China
  FAX: 010-62579511
¡¡yangzy at lnm.imech.ac.cn
¡¡2005-11-04

fileopen.F 
 C     ==================================================================
      SUBROUTINE FILEOPEN(IUNIT,FILEN,FLAG)
      IMPLICIT NONE
C     Arguments
      INTEGER   IUNIT
      CHARACTER FILEN*(*)
      INTEGER   IA, IE, FLAG
C     ==--------------------------------------------------------------==
      CALL XSTRING(FILEN, IA, IE)
      IF(FLAG.EQ.1) THEN
C       New File
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='NEW')
      ELSEIF(FLAG.EQ.3) THEN
C       Unknown status
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='UNKNOWN')
      ELSEIF(FLAG.EQ.2) THEN
C       Old file (append).
#if defined(__IBM) || defined(__ABSOFT) || defined(__SGI) || defined(__OSX)
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',
     $     POSITION='APPEND')
#elif defined(CRAY) || defined(__HP) || defined(__SR2201) || defined(__SR8000)
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',
     $     POSITION='APPEND')
#elif defined(__PGI)
#if defined(__pgf90) || defined(__PATHSCALE)
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',
     $     POSITION='APPEND')
#else
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',ACCESS='APPEND')
#endif
#else
        OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',ACCESS='APPEND')
#endif
      ELSE
        CALL STOPGM('FILEOPEN','UNKNOWN FILE STATUS')
      ENDIF
C     ==--------------------------------------------------------------==
      RETURN
      END
C     ==================================================================

Makefile
#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: BOCHUM-P4
# Creation of Makefile: Aug  6 2005
# on Linux MDSERVER 2.4.21-4.ELsmp #1 SMP Fri Oct 3 17:52:56 EDT 2003 i686 i686 i386 GNU/Linux
# Author: yzy
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for BOCHUM-P4 ---------------
SRC  = .
DEST = .
BIN  = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS  = -L. -lmm
FFLAGS = -c -r8 -w95 -O2 -pc64 -tpp7 -unroll -cm -tune pn4 -arch pn4 
LFLAGS = -L. -latlas -Vaxlib $(QMMM_LIBS)
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC  
NOOPT_FLAG = 
CC = gcc
FC = ifort 
LD = ifort -i-static
AR = ar
#----------------------------------------------------------------------------
CFGDEST = .
CFGMACH = BOCHUM-P4
#
#  LIST OF FILES
#
OBJECTS = $(OBJ_AL) $(OBJ_WF) $(OBJ_GM) $(OBJ_MD) $(OBJ_KS) \
          $(OBJ_VA) $(OBJ_PP) $(OBJ_VD) $(OBJ_NC) $(OBJ_PA) \
          $(OBJ_IS) $(OBJ_ST) $(OBJ_SY) $(OBJ_AT) $(OBJ_LA) \
          $(OBJ_KP) $(OBJ_PI) $(OBJ_PM) $(OBJ_CL) $(OBJ_PE) \
          $(OBJ_KD) $(OBJ_MM) $(OBJ_VW) $(OBJ_BS)\
          $(INTERFACE_OBJECTS)
(the rest is omitted)




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