The ABINIT Users Mailing List ( CLOSED )

[Hongyi Zhao <hongyi.zhao@gmail.com>]

On Mon, Apr 09, 2007 at 06:27:08PM +0100, Anglade Pierre-Matthieu wrote:
> Hi,
> 
> You may have "skipped" the following instructions : """
> Extract Uspp2Abinit into USPP directory (in
> /uspp-xyz/USpp2Abinit-vx.y.z directory).
> """
> didn't you ?

I don't skip the above step.  Now, I post you a detailed compile log 
above it as follows:

--------------
hongyi@debian-sid-hy:~/Desktop/uspp-736/USpp2Abinit-v1.8.2$ make
Patching Source/runatom.f and Source/scgsubs.f...
Creating uspp-addons/pspcor.patched.f...
Creating object files in /uspp-xyz/USpp2Abinit/uspp-addons...
make[1]: Entering directory 
`/home/hongyi/Desktop/uspp-736/USpp2Abinit-v1.8.2/uspp-addons'
g95  -o2 -c runatom.patched.f
g95  -o2 -c scgsubs.patched.f
g95  -o2 -c pspcor.patched.f
g95  -o2 -c pawsubs.f
make[1]: Leaving directory 
`/home/hongyi/Desktop/uspp-736/USpp2Abinit-v1.8.2/uspp-addons'
Creating object files in /uspp-xyz/Source...
make[1]: Entering directory `/home/hongyi/Desktop/uspp-736/Source'
make[1]: Nothing to be done for `uspp_objs'.
make[1]: Leaving directory `/home/hongyi/Desktop/uspp-736/Source'
Creating object files in /uspp-xyz/USpp2Abinit/uspp2abinit...
make[1]: Entering directory 
`/home/hongyi/Desktop/uspp-736/USpp2Abinit-v1.8.2/uspp2abinit'
g95 -FR -o2 -c defs_basis.f90
g95 -FR -o2 -c defs_pawps.f90
g95 -FR -o2 -c bess.f90
g95 -FR -o2 -c bessp.f90
g95 -FR -o2 -c calc_dens.f90
g95 -FR -o2 -c calc_dij0.f90
g95 -FR -o2 -c calc_hatden.f90
g95 -FR -o2 -c calc_kij.f90
g95 -FR -o2 -c calc_ntild.f90
g95 -FR -o2 -c calc_occ.f90
g95 -FR -o2 -c calc_qij0.f90
g95 -FR -o2 -c calc_rhoij0.f90
g95 -FR -o2 -c calc_shapef.f90
g95 -FR -o2 -c calc_vh.f90
g95 -FR -o2 -c calc_vhnzc.f90
g95 -FR -o2 -c calc_vhtnzc.f90
g95 -FR -o2 -c calc_vxc.f90
g95 -FR -o2 -c ctrap.f90
g95 -FR -o2 -c gauleg.f90
g95 -FR -o2 -c initpawps1.f90
g95 -FR -o2 -c initpawps2.f90
g95 -FR -o2 -c laplacian.f90
g95 -FR -o2 -c nderiv.f90
g95 -FR -o2 -c opt_proj.f90
g95 -FR -o2 -c ortho_phi.f90
g95 -FR -o2 -c readdat.f90
g95 -FR -o2 -c rdusps1.f90
g95 -FR -o2 -c rdusps2.f90
g95 -FR -o2 -c scale_phi.f90
g95 -FR -o2 -c transfunc.f90
g95 -FR -o2 -c uspp2abinit.f90
g95 -FR -o2 -c wrpawps.f90
make[1]: Leaving directory 
`/home/hongyi/Desktop/uspp-736/USpp2Abinit-v1.8.2/uspp2abinit'
Linking object files and creating runatom.x...
g95: ./uspp-addons/*.o: The file or directory doesn't exist.
g95: ./uspp2abinit/*.o: The file or directory doesn't exist.
make: [link_runatom] error 1 (ignored)
--------------

For your information, I also attach my makefile of the 
USpp2Abinit-v1.8.2 here.

Thanks in advance.
---
Hongyi Zhao (赵弘毅)
GnuPG DSA: 0xD108493B

老子道德经：第三十一章
夫兵者不祥之器，
物或恶之，
故有道者不处。
#!/bin/sh -f

# -------------------------------------------
# Machine-dependent variables
# User may (un)comment following lines

#====== Sun OS ==============================
#F90       = f90
#FREEFLAG  = -free
#FIXEDFLAG = -fixed
#F90FLAGS = -O4
#LINKFLAGS = -xlib=sunperf
#SED       = sed

#====== Compaq alpha EV67 ===================
#F90       = f90
#FREEFLAG  = -free
#FIXEDFLAG = -fixed
#F90FLAGS  = -O4 -fast -tune host
#LINKFLAGS = -lcxml
#SED       = sed

#====== IBM RS6000 ==========================
#F90       = xlf90
#FREEFLAG  = -qfree
#FIXEDFLAG = -qfixed
#F90FLAGS  = -O3 -qautodbl=dbl4 -qstrict
#LINKFLAGS = -lessl
#SED       = sed

#====== PC + Linux + IFC6 ===================
#F90       = /opt/intel/compiler60/ia32/bin/ifc
#FREEFLAG  = -FR
#FIXEDFLAG =
#F90FLAGS  = -O3 -w
#LINKFLAGS = lapack_LINUX_IFC6.a lapack_LINUX_IFC6.a -Vaxlib
#SED       = sed

#====== PC + Linux + IFC8 ===================
#F90       = g95
#FREEFLAG  = -FR
#FIXEDFLAG =
#F90FLAGS  = -O3 -tpp7
#LINKFLAGS = lapack_LINUX_IFC8.a blas_LINUX_IFC8.a -Vaxlib
#SED       = sed

#====== PC + Linux + IFC8 + MKL =============
#F90       = g95
#FREEFLAG  = -FR
#FIXEDFLAG =
#F90FLAGS  = -O3 #-tpp7
#LINKFLAGS = -L/cea/home/abinit/abinit/UTILS/Intel/mkl80/lib/32 \
            -lmkl_lapack -lmkl -lguide -lpthread -Vaxlib
#SED       = sed

#====== PC + Linux + LF95 ===================
F90       = g95
FREEFLAG  = -FR
FIXEDFLAG =
F90FLAGS  = -o2
LINKFLAGS = -llapack
SED       = sed

# -----------------------------------------------------
# User does not normally modify below here
# -----------------------------------------------------

# -----------------------------------------------------
# Main targets

default: runatom.x

install:
        -@echo "Copying runatom.x in /uspp-xyz/Bin..."
        -@if [ ! -d ../Bin ];then mkdir ../Bin;fi
        -@cp -f ./runatom.x ../Bin

semiclean:
        -@echo "Cleaning object files in /uspp-addons and /uspp2abinit..."
        -@rm -f ./uspp2abinit/*.o ./uspp2abinit/*.mod ./uspp2abinit/*.d
        -@rm -f ./uspp-addons/*.o ./uspp-addons/*.patched.f

clean: semiclean
        -@echo "Cleaning runatom.x in /USpp2Abinit..."
        -@rm -f ./*.x

clean_all: clean
        -@echo "Cleaning object files in /Source..."
        -@rm -f ../Source/*.o ../Source/*.x
        -@echo "Cleaning runatom.x in /Bin..."
        -@rm -f ../Bin/runatom.x

runatom.x: patch_uspp link_runatom

# -----------------------------------------------------
# Secondary targets

patch_uspp: patch_runatom patch_scgsubs patch_pspcor
        -@echo "Patching Source/runatom.f and Source/scgsubs.f..."
        -@echo "Creating uspp-addons/pspcor.patched.f..."

compile_uspp:
        -@echo "Creating object files in /uspp-xyz/Source..."
        -@cd ../Source; ${MAKE} -f ${PWD}/Makefile uspp_objs

compile_addons:
        -@echo "Creating object files in /uspp-xyz/USpp2Abinit/uspp-addons..."
        -@cd ./uspp-addons; ${MAKE} -f ${PWD}/Makefile addons_objs
        
compile_toabi:
        -@echo "Creating object files in /uspp-xyz/USpp2Abinit/uspp2abinit..."
        -@cd ./uspp2abinit; ${MAKE} -f ${PWD}/Makefile toabi_objs

link_runatom: compile_addons compile_uspp compile_toabi
        -@echo "Linking object files and creating runatom.x..."
        -@${F90} \
        -o runatom.x ./uspp-addons/*.o ../Source/*.o ./uspp2abinit/*.o \
        ${LINKFLAGS}


# -----------------------------------------------------
# Targets for patching uspp code

RUNATOM_LOCATION1="c -- Insert here call to uspp2abinit (1)"
RUNATOM_LOCATION2="c -- Insert here call to uspp2abinit (2)"
RUNATOM_PATCH1_1= "       call 
toabini1(ifpcor,nang,ncores,ncspvs,nbeta,nqf,idim8,mesh,"
RUNATOM_PATCH1_2= "     +               
qtryc,iptype,ikeyee,nbl,nnlz,a,b,exfact,rpcor,"
RUNATOM_PATCH1_3= "     +               
z,zv,r,rab,rc,rcloc,rscore,rsvale,snl,wwnl,title)"
RUNATOM_PATCH2_1= "      if (ifpsp.eq.2.and.keyps.eq.3)"
RUNATOM_PATCH2_2= "     +   call toabini4(mesh,rpcor,rspsco,vloc,flname)"
patch_runatom:
        -@${SED} 
'/^'${RUNATOM_LOCATION1}'/{x;s/^/'${RUNATOM_PATCH1_3}'/;x;G;}' 
<../Source/runatom.f \
        | ${SED} 
'/^'${RUNATOM_LOCATION1}'/{x;s/^/'${RUNATOM_PATCH1_2}'/;x;G;}' \
        | ${SED} 
'/^'${RUNATOM_LOCATION1}'/{x;s/^/'${RUNATOM_PATCH1_1}'/;x;G;}' \
        | ${SED} 
'/^'${RUNATOM_LOCATION2}'/{x;s/^/'${RUNATOM_PATCH2_2}'/;x;G;}' \
        | ${SED} 
'/^'${RUNATOM_LOCATION2}'/{x;s/^/'${RUNATOM_PATCH2_1}'/;x;G;}' 
>./uspp-addons/runatom.patched.f

SCGSUBS_LOCATION1= "c -- Insert here call to uspp2abinit (1)"
SCGSUBS_LOCATION2= "c -- Insert here call to uspp2abinit (2)"
SCGSUBS_PATCH1   = "      call toabini2(kkbeta,nbeta,phi,psi,beta)"
SCGSUBS_PATCH2   = "      call toabini3(nbeta,uuu)"
patch_scgsubs:
        -@${SED} '/^'${SCGSUBS_LOCATION1}'/{x;s/^/'${SCGSUBS_PATCH1}'/;x;G;}' 
<../Source/scgsubs.f \
        | ${SED} '/^'${SCGSUBS_LOCATION2}'/{x;s/^/'${SCGSUBS_PATCH2}'/;x;G;}' 
>./uspp-addons/scgsubs.patched.f

PSPCOR_1= "subroutine pspcor("
PSPCOR_2= "end$$"
PSPCOR_3= "subroutine pspcor2("
PSPCOR_4= "tinit = .true."
patch_pspcor:
        -@${SED} -n 
'/'${PSPCOR_1}'/,/'${PSPCOR_2}'/{s/'${PSPCOR_1}'/'${PSPCOR_3}'/g;s/'${PSPCOR_4}'//g;p;}'
 \
         <../Source/pssubs.f >./uspp-addons/pspcor.patched.f

# -----------------------------------------------------
USPP_SRCS= rwsubs.f initsubs.f aesubs.f pbe.f pssubs.f \
        numsubs.f relsubs.f bessel.f interpol.f trou.f \
        eissubs.f
USPP_OBJS= rwsubs.o initsubs.o aesubs.o pbe.o pssubs.o \
        numsubs.o relsubs.o bessel.o interpol.o trou.o \
        eissubs.o
uspp_objs: ${USPP_OBJS}
#
ADDONS_SRCS= runatom.patched.f scgsubs.patched.f pspcor.patched.f pawsubs.f
ADDONS_OBJS= runatom.patched.o scgsubs.patched.o pspcor.patched.o pawsubs.o
addons_objs: ${ADDONS_OBJS}
#
TOABI_SRCS= defs_basis.f90 defs_pawps.f90 \
       bess.f90 bessp.f90 calc_dens.f90 calc_dij0.f90 \
       calc_hatden.f90 calc_kij.f90 calc_ntild.f90 \
       calc_occ.f90 calc_qij0.f90 calc_rhoij0.f90 calc_shapef.f90 \
       calc_vh.f90 calc_vhnzc.f90 calc_vhtnzc.f90 calc_vxc.f90 \
       ctrap.f90 gauleg.f90 initpawps1.f90 initpawps2.f90 \
       laplacian.f90 nderiv.f90 opt_proj.f90 ortho_phi.f90 \
       readdat.f90 rdusps1.f90 rdusps2.f90 scale_phi.f90 \
       transfunc.f90 uspp2abinit.f90 wrpawps.f90
TOABI_OBJS= defs_basis.o defs_pawps.o \
       bess.o bessp.o calc_dens.o calc_dij0.o \
       calc_hatden.o calc_kij.o calc_ntild.o \
       calc_occ.o calc_qij0.o calc_rhoij0.o calc_shapef.o \
       calc_vh.o calc_vhnzc.o calc_vhtnzc.o calc_vxc.o \
       ctrap.o gauleg.o initpawps1.o initpawps2.o \
       laplacian.o nderiv.o opt_proj.o ortho_phi.o \
       readdat.o rdusps1.o rdusps2.o scale_phi.o \
       transfunc.o uspp2abinit.o wrpawps.o
toabi_objs: ${TOABI_OBJS}

# -----------------------------------------------------
.SUFFIXES: .o .f .f90
.f.o:
        ${F90} ${FIXEDFLAG} ${F90FLAGS} -c $*.f
.f90.o:
        ${F90} ${FREEFLAG} ${F90FLAGS} -c $*.f90