Sun, intel+linux+CP, misc

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@58 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 14:44:51 +00:00 · 2003-02-10 14:44:51 +00:00 · b6cab8a97a
parent 5cfeb5079b
commit b6cab8a97a
7 changed files with 144 additions and 56 deletions
--- a/CPV/cpr.f90
+++ b/CPV/cpr.f90
@ -1032,7 +1032,6 @@
         if(thdyn) then
            hold=h
            h=hnew
-            ibrav=0
            call newinit(ibrav)
            call newnlinit
         else
@ -1464,55 +1463,42 @@
 3380     format(9f8.4)      
      endif
 !
-      if(ibrav.eq.0) then
-         do is=1,nsp
-            do ia=1,na(is)
-               do i=1,3
-                  taus(i,ia,is)=ainv(i,1)*tau0(1,ia,is)                 &
-     &                         +ainv(i,2)*tau0(2,ia,is)                 &
-     &                         +ainv(i,3)*tau0(3,ia,is)
-               end do
-            end do
-         end do
-      else
-         do is=1,nsp
-            do ia=1,na(is)
-               do i=1,3
-                  taus(i,ia,is)=tau0(i,ia,is)
-               end do
-            end do
-         end do
-      endif
      if(tfor) then
-         if(ibrav.eq.0) then
-            write(6,1978)
-            do i=1,3
-               write(6,1979) (h(i,j),j=1,3)
-            enddo
-         else
-            write(6,1977) alat
-         endif
-         write(6,*)
+         write(6,1970) ibrav, alat
+         write(6,1971)
+         do i=1,3
+            write(6,1972) (h(i,j),j=1,3)
+         enddo
         write(6,1973)
         do is=1,nsp
            do ia=1,na(is)
-               write(6,1972) is,ia,(taus(i,ia,is),i=1,3),               &
+               write(6,1974) is,ia,(tau0(i,ia,is),i=1,3),               &
     &            ((ainv(j,1)*fion(1,ia,is)+ainv(j,2)*fion(2,ia,is)+    &
     &              ainv(j,3)*fion(3,ia,is)),j=1,3)
            end do
         end do
+         write(6,1975)
+         do is=1,nsp
+            do ia=1,na(is)
+               write(6,1976) is,ia,(taus(i,ia,is),i=1,3)
+            end do
+         end do
      endif
- 1977 format(1x,'alat : ',f10.4,/)
- 1978 format(1x,'lattice vectors',/)
- 1979 format(1x,3f10.4)
- 1973 format(1x,'   species',' # of atom','   x-coord',                 &
-     &                       '   y-coord','   z-coord',/)
- 1972 format(1x,2i5,3f10.4,2x,3f10.4)
-      write (6,1974) 
+ 1970 format(1x,'ibrav :',i4,'  alat : ',f10.4,/)
+ 1971 format(1x,'lattice vectors',/)
+ 1972 format(1x,3f10.4)
+ 1973 format(/1x,'Cartesian coordinates (a.u.)              forces' &
+     &       /1x,'species',' atom #', &
+     &           '   x         y         z      ', &
+     &           '   fx        fy        fz'/)
+ 1974 format(1x,2i5,3f10.4,2x,3f10.4)
+ 1975 format(/1x,'Scaled coordinates '/1x,'species',' atom #')
+ 1976 format(1x,2i5,3f10.4)
+      write (6,1977) 
 !
      call memory
 !      
- 1974 format(5x,//'====================== end cprvan ',                 &
+ 1977 format(5x,//'====================== end cprvan ',                 &
     &            '======================',//)
 #ifdef __MPI
      call mpi_finalize(i)
--- a/CPV/cprsub.f90
+++ b/CPV/cprsub.f90
@ -736,10 +736,6 @@
            iforceh=1
         endif
      endif
-!
-! with variable-cell we always assume "unspecified" bravais lattice
-! 
-      ibrav=0
 !
      if(nbeg.ge.0) then
 !
@ -759,7 +755,7 @@
     &       lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,ekincm,   &
     &       xnhh0,xnhhm,vnhh,velh,ecut,ecutw,delt,pmass,ibrav,celldm,fion)
 !
-         write(6,344)
+         write(6,344) ibrav
         do i=1,3
            write(6,345) (h(i,j),j=1,3)
         enddo
@ -816,7 +812,7 @@
      endif
 998  format(' wmass (read from input) = ',f15.2,/)
 999  format(' wmass (calculated) = ',f15.2,/)
- 344  format(' ibrav = 0       cell parameters ',/)
+ 344  format(' ibrav = ',i4,'       cell parameters ',/)
 345  format(3(4x,f10.5))
      return
      end
@ -888,7 +884,7 @@
 !     ==============================================================
      if(iprsta.ge.4)then
         write(6,34) ibrav,alat,omega
-         if(ibrav.eq.0)then
+         if(ibrav.eq.0) then
            write(6,344)
            do i=1,3
               write(6,345) (h(i,j),j=1,3)
@ -899,7 +895,7 @@
 ! 
 34   format(' initialization ',//,                                     &
     &       ' ibrav=',i3,' alat=',f7.3,' omega=',f10.4,//)
- 344  format(' ibrav = 0       cell parameters ',/)
+ 344  format(' cell parameters ',/)
 345  format(3(4x,f10.5))
 !
      return
--- a/PH/solve_e.f90
+++ b/PH/solve_e.f90
@ -255,8 +255,8 @@ subroutine solve_e

           ltaver = ltaver + lter
           lintercall = lintercall + 1
-           if (.not.conv_root) write (6, '(5x,''kpoint'',i4,'' ibnd'',i4, &
-                &         '' linter: root not converged '',e10.3)') ik &
+           if (.not.conv_root) write (6, "(5x,'kpoint',i4,' ibnd',i4, &
+                &         ' linter: root not converged ',e10.3)") ik &
                &, ibnd, anorm
           !
           ! writes delta_psi on iunit iudwf, k=kpoint,
@ -320,11 +320,11 @@ subroutine solve_e
     call newdq(dvscfin,3)

     averlt = dfloat (ltaver) / dfloat (lintercall)
-     write (6, '(//,5x,'' iter # '',i3, &
-          &      ''   av.it.: '',f5.1)') iter, averlt
+     write (6, "(//,5x,' iter # ',i3, &
+          &      '   av.it.: ',f5.1)") iter, averlt
     dr2 = dr2 / 3
-     write (6, '(5x,'' thresh='',e10.3, '' alpha_mix = '',f6.3, &
-          &      '' |ddv_scf|^2 = '',e10.3 )') thresh, alpha_mix (kter), dr2
+     write (6, "(5x,' thresh=',e10.3, ' alpha_mix = ',f6.3, &
+          &      ' |ddv_scf|^2 = ',e10.3 )") thresh, alpha_mix (kter), dr2
 #ifdef FLUSH
     call flush (6)
 #endif
@ -349,7 +349,7 @@ subroutine solve_e
  enddo
 155 continue
  if (tcpu.gt.time_max) then
-     write (6, '(/,5x,''Stopping for time limit '',2f10.0)') tcpu, &
+     write (6, "(/,5x,'Stopping for time limit ',2f10.0)") tcpu, &
          time_max
     call stop_ph (.false.)
  endif
--- a/include/machine.h
+++ b/include/machine.h
@ -3,7 +3,7 @@
 #define FLUSH
 #endif

-#if defined(CRAYY) || defined(SGI) || defined(PC) || defined(AIX) || defined(T3D) ||defined(HITACHI)
+#if defined(CRAYY) || defined(SGI) || defined(PC) || defined(AIX) || defined(T3D) ||defined(HITACHI) || defined(SUN)
 #define C_POINTER  integer
 #endif
 #if defined(ORIGIN) || defined (FUJ64)|| defined (DEC)
--- a/install/Make.cp.lnx.intel
+++ b/install/Make.cp.lnx.intel
@ -0,0 +1,106 @@
+OSHOME=/home/giannozz/O-sesame
+######################################################################
+# LINUX INTEL Compilers
+#
+# Architecture
+  ARCH=lnx.intel
+#
+######################################################################
+
+# --- Change Variables according to your system --- #
+
+#  ** Preprocessor Macro **
+# Parallel MPI
+  CPMACRO=-D__LINUX -D__MPI -D__PARA -D__INTEL -D__FFTW \
+ -DSWAP=dswap -DAXPY=daxpy -DSCAL=dscal -DCOPY=dcopy -DGEMM=dgemm -DERF=derf
+           -D"fftwnd_f77_one=fftwnd_f77_one_" \
+           -D"fftw3d_f77_create_plan=fftw3d_f77_create_plan_" \
+           -D"fftw_f77=fftw_f77_" \
+           -D"fftw_f77_create_planefftw_f77_create_plan_"
+#
+# Serial Code
+  CPMACRO=-D__LINUX -D__INTEL -D__FFTW \
+ -DSWAP=dswap -DAXPY=daxpy -DSCAL=dscal -DCOPY=dcopy -DGEMM=dgemm -DERF=derf \
+           -D"fftwnd_f77_one=fftwnd_f77_one_" \
+           -D"fftw3d_f77_create_plan=fftw3d_f77_create_plan_" \
+           -D"fftw_f77=fftw_f77_" \
+           -D"fftw_f77_create_planefftw_f77_create_plan_"
+#
+# PentiumIII
+  CPUTYPE=-tpp6
+# PentiumIV
+  CPUTYPE=-tpp7
+#
+# Module, Intel Compiler Version option
+# use this for version < 7
+  MODULEOPT= -cl,./intel.pcl
+# use this for version >= 7
+#  MODULEOPT= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/FPMD
+#
+# ** Scientific Libraries **
+  FFT=fftw.o
+# Use System Lapack and blas
+  LAPACK= /opt/intel/mkl/lib/32/libmkl_lapack.a \
+          /opt/intel/mkl/lib/32/libmkl_p4.a -lguide -lpthread  -lfftw
+  MYLIB=
+# Use blas and lapack from the source code
+#  MYLIB=blas_and_lapack
+# Use System lapack and Atlas 
+#  ATLAS=/cineca/lib/ATLAS
+#  LAPACK= -L/cineca/lib/intel -llapack -L$(ATLAS) -lf77blas -latlas 
+#
+# ** Communication Libraries **
+# mpich compiled with  GNU compiler
+#  MPICH = /usr/local/mpich/gnu/
+#  INCLUDE = -I/$(MPICH)/include
+#  LIBMPI=-L$(MPICH)/lib -lfmpich -lmpich 
+#  LIBGM=-L/usr/gm/lib -lgm 
+#
+# ** Include **
+  INCLUDEPATH=-I$(OSHOME)/include -I$(OSHOME)/clib
+#
+######################################################################
+# ***  Usually you don't need to edit variables below this line **** #
+######################################################################
+#
+# Flag for the compilation of the fortran source files
+  OPTIMIZATIONS = -O2 $(CPUTYPE)
+  NOOPTIMIZATIONS = -O0
+  DEBUGFLAGS =
+  PREPROCESSING = -fpp $(CPMACRO)
+  FREEFORM  = -FR 
+  INTELFLAG = -autodouble -i4 -w -static -Vaxlib
+  ARCHFLAGS = -v
+  ARFLAGS   = rv
+  ARCHFLAGS = 
+  F77FLAGS  = $(ARCHFLAGS) $(INTELFLAG) $(DEBUGFLAGS) $(OPTIMIZATIONS) 
+  F77FLAGS_NOOPT  = $(ARCHFLAGS) $(INTELFLAG) $(DEBUGFLAGS) $(NOOPTIMIZATIONS) 
+  F90FLAGS  = $(PREPROCESSING) $(ARCHFLAGS) $(INTELFLAG) $(FREEFORM) $(DEBUGFLAGS) $(OPTIMIZATIONS) $(INCLUDE)
+  LNKFLAGS = $(ARCHFLAGS) $(DEBUGFLAGS)
+#
+# Flag for the compilation of the c source files
+  CCFLAGS   = $(INCLUDEPATH) $(ARCHFLAGS) $(DEBUGFLAGS) $(CPMACRO) -O3 -fomit-frame-pointer 
+#
+# --- Preprocessor ---
+  CPP= /lib/cpp
+  CPP_FLAG=-P -C -traditional
+  CPP_MACRO=$(CPMACRO)
+#
+# --- Name of the fortran compiler ---
+  F77= ifc
+  F90= ifc
+  CC= gcc
+  LNK= ifc
+#
+# --- Modules --
+  MODULEFLAG= $(MODULEOPT)
+#
+# --- Library ---
+# to link -lfmpich compiled with GNU compiler
+  LIB= $(LAPACK) $(LIBMPI) $(LIBGM) -Vaxlib
+#
+# OTHER settings
+  RANLIB=echo
+  .SUFFIXES :
+  .SUFFIXES : .out .a .ln .o .c .cc .C .cpp .p .f .F .r .y .l .s .S .h .f90
+######################################################################
--- a/install/Make.sun
+++ b/install/Make.sun
@ -20,7 +20,7 @@ MODULEFLAG=-M$(OSHOME)/Modules -M$(OSHOME)/PW -M$(OSHOME)/PH
 LIBS = -L/usr/opt/SUNWhpc/lib -R/opt/SUNWhpc/lib -lmvec 
 #
 LD=$(F90)
-LFLAGS = $(LIBS)
+LFLAGS = -fast -dalign -xchip=ultra3 -xarch=v8plusb -xlic_lib=sunperf $(LIBS)
 #
 # ar:
 #
--- a/install/Make.sunmpi
+++ b/install/Make.sunmpi
@ -19,7 +19,7 @@ LIBS = -L/usr/opt/SUNWhpc/lib \
       -R/opt/SUNWhpc/lib -lmvec -lmpi
 #
 LD=$(F90)
-LFLAGS = $(LIBS)
+LFLAGS = -fast -xchip=ultra3 -xarch=v8plusb -xlic_lib=sunperf $(LIBS)
 #
 # ar:
 #