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Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: James Raynolds <JRaynolds@uamail.albany.edu>
- To: "'forum@abinit.org'" <forum@abinit.org>
- Subject: RE: [abinit-forum] Re: abinit on Mac G5
- Date: Tue, 10 Aug 2004 10:35:37 -0400
Marc,
Thanks again for your help. I think we are making progress but we are not
quite there. The two modifications that you suggested didn't work. The
first one (with 0's in driver.f and pspini.f) lead to a compiler error. The
error is captured in the file "typescriptA.txt".
The second change (with 1's in driver.f and pspsini.f) compiled ok but lead
to a run-time error with a subscript out of bounds. This is captured in
"typescriptD.txt". Turning off the error bound checking just gave a
segmentation fault error.
I also tried the other two possibilities: (1) 1's in driver.f and 0's in
pspini.f, this lead to a compiler error which is captured in
"typescriptB.txt". Lastly the case (2) 0's in driver.f and 1's in pspini.f
lead to a similar run-time error as found above. It is captured in
"typescriptC.txt".
In summary we have:
driver.f pspini.f script-file
------------------------------------------
0 0 0 0 typescriptA.txt
1 1 0 0 typescriptB.txt
0 0 1 1 typescriptC.txt
1 1 1 1 typescriptD.txt
The script files are attached. Thanks again for all your help.
Sincerely,
Jim Raynolds
-----Original Message-----
From: marc.torrent@cea.fr [mailto:marc.torrent@cea.fr]
Sent: Tuesday, August 10, 2004 7:54 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] Re: abinit on Mac G5
Dear Jim,
I'm continuing with the blindly debugging of Abinit...
Two questions:
1- Have you try to compile and/or execute the code without bound checking
(if possible) ?
2- With the new version (stopped with a "SCALAR/ARRAY" problem), is the
debugger still crashing without indicating a line number ?
Otherwise, I'm thinking about other modifications that can allow you to run
on your Mac...
First modification to try:
--------------------------
Starting from the modified version (from tomorrow), can you modify in
Src_2psp/pspini.f the following lines :
-----
if(psps%usepaw==0)then ! cannot use the same call in case of bound
checking, because of pawrad/pawtab
call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
& ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
& pawrad,pawtab,psps%pspso(ipsp),&
& psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
& psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----
replacing them by:
-----
if(psps%usepaw==0)then ! cannot use the same call in case of bound
checking, because of pawrad/pawtab
call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
& ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
& pawrad(0),pawtab(0),psps%pspso(ipsp),&
& psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
& psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----
(just two '(0)' to add...)
If it doesn't work, you can try this:
Second modification to try:
--------------------------
Replace the two lines of tomorrow (in Src_9drive/driver.f) by:
-----
else
allocate(pawrad(1),pawtab(1))
-----
and change the call to pspatm in Src_2psp/pspini.f by:
-----
call pspatm(psps%dimekb,dq,ekb,epsatm(ipsp),&
& ffspl,psps%filpsp(ipsp),indlmn,ixc,&
&
psps%lmnmax,psps%lnmax,psps%mpsang,psps%mpssoang,psps%mqgrid,psps%n1xccc,&
& pawrad(1),pawtab(1),psps%pspso(ipsp),&
& psps%qgrid,psps%usepaw,psps%useylm,vlspl,&
& psps%xcccrc(ipsp),xccc1d,psps%znuclpsp(ipsp))
-----
I'm not sure that this second modification is compatible with the rest of
the code....
Good luck,
Marc
=======================================================================
# From: James Raynolds <JRaynolds@uamail.albany.edu>
Marc,
Excellent! Now we are making progress. It is now complaining that pawrad is
being passed with the incorrect dimensions (complaining that it is not a
scalar).
Please see attached typescript file.
Thanks again.
Jim
Script started on Tue Aug 10 09:58:01 2004
James-Raynolds-Computer:~/abinit/version_4.3.3 jr311$ make abinis
./makemake
Before installation, create a link to a makefile_macros file.
If parallel version, you might have to create a link to a mpif.h file.
makemake : included makefile_macros in tmp_makefile
makemake : reached end, the tmp_makefile file has been generated
rm -f include.version
echo ' character*6, parameter :: codvsn="4.2.4"' > include.version
cd Infos/Installation_notes ; \
rm -fr install.htm ; ln -s install_v4.2.htm install.htm
cd Infos/Release_notes ; \
rm -fr release_notes.htm ; ln -s release_notes_v4.2.htm
release_notes.htm
cd Infos/Features ; \
rm -fr features.htm ; ln -s features_v4.2.htm features.htm
make -f tmp_makefile abinis perl
tmp_makefile:1170: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1162: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1178: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1170: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1186: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1178: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1194: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1186: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1202: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1194: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1210: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1202: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1218: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1210: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1226: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1218: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1234: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1226: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1242: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1234: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1250: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1242: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1258: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1250: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1266: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1258: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1274: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1266: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1282: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1274: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1290: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1282: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1298: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1290: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1306: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1298: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1314: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1306: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1322: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1314: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1330: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1322: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
if [ ! -d ./Src_defs ] ; then \
mkdir -p ./Src_defs ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_defs ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_defs/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_defs ar_defs no_cpp
makearch : included makefile_macros in Src_defs/tmp_makefile
makearch : reached end, the Src_defs/tmp_makefile file has been generated
cd ./Src_defs; \
make -f tmp_makefile ar_defs.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_defs
make[2]: `ar_defs.a' is up to date.
if [ ! -d ./Src_9drive ] ; then \
mkdir -p ./Src_9drive ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_9drive ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_9drive/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_9drive ar_9drive cpp
makearch : included makefile_macros in Src_9drive/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_9drive/tmp_makefile file has been generated
cd ./Src_9drive; \
make -f tmp_makefile ar_9drive.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_9drive
f95 -w -O -dcfuns -C -maxcontin=100 -c driver.ff90
ar -rv ar_9drive.a driver.o
r - driver.o
if [ macosx = macosx ] ; then ranlib ar_9drive.a; fi
if [ -d ../Infos ] ; then ls -l *.f > files_in_directory ; wc -l
files_in_directory ; echo " Statistics : number of lines for files in
Src_9drive" ; wc -l *.f | sort -nr | head -15 ; echo " " ;
rm -f files_in_directory ; fi
ls: *.f: No such file or directory
0 files_in_directory
Statistics : number of lines for files in Src_9drive
wc: *.f: open: No such file or directory
if [ ! -d ./Src_8seqpar ] ; then \
mkdir -p ./Src_8seqpar ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_8seqpar ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_8seqpar/object_list . ; \
fi ; \
if [ ! -f paral_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_8seqpar/paral_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_8seqpar ar_8abinis
cpp
makearch : included makefile_macros in Src_8seqpar/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_8seqpar/tmp_makefile file has been generated
cd ./Src_8seqpar; \
make -f tmp_makefile ar_8abinis.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_8seqpar
make[2]: `ar_8abinis.a' is up to date.
if [ ! -d ./Src_7suscep ] ; then \
mkdir -p ./Src_7suscep ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_7suscep ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_7suscep/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_7suscep ar_7suscep
cpp
makearch : included makefile_macros in Src_7suscep/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_7suscep/tmp_makefile file has been generated
cd ./Src_7suscep; \
make -f tmp_makefile ar_7suscep.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_7suscep
make[2]: `ar_7suscep.a' is up to date.
if [ ! -d ./Src_6response ] ; then \
mkdir -p ./Src_6response ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_6response ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_6response/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_6response
ar_6response cpp
makearch : included makefile_macros in Src_6response/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_6response/tmp_makefile file has been
generated
cd ./Src_6response; \
make -f tmp_makefile ar_6response.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_6response
make[2]: `ar_6response.a' is up to date.
if [ ! -d ./Src_5common ] ; then \
mkdir -p ./Src_5common ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_5common ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_5common/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_5common ar_5common
cpp
makearch : included makefile_macros in Src_5common/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_5common/tmp_makefile file has been generated
cd ./Src_5common; \
make -f tmp_makefile ar_5common.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_5common
make[2]: `ar_5common.a' is up to date.
if [ ! -d ./Src_4iowfdenpot ] ; then \
mkdir -p ./Src_4iowfdenpot ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_4iowfdenpot ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_4iowfdenpot/object_list .
; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_4iowfdenpot
ar_4iowfdenpot cpp
makearch : included makefile_macros in Src_4iowfdenpot/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_4iowfdenpot/tmp_makefile file has been
generated
cd ./Src_4iowfdenpot; \
make -f tmp_makefile ar_4iowfdenpot.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_4iowfdenpot
make[2]: `ar_4iowfdenpot.a' is up to date.
if [ ! -d ./Src_4wfs ] ; then \
mkdir -p ./Src_4wfs ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_4wfs ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_4wfs/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_4wfs ar_4wfs cpp
makearch : included makefile_macros in Src_4wfs/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_4wfs/tmp_makefile file has been generated
cd ./Src_4wfs; \
make -f tmp_makefile ar_4wfs.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_4wfs
make[2]: `ar_4wfs.a' is up to date.
if [ ! -d ./Src_3gw ] ; then \
mkdir -p ./Src_3gw ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3gw ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3gw/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3gw ar_3gw cpp
makearch : included makefile_macros in Src_3gw/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3gw/tmp_makefile file has been generated
cd ./Src_3gw; \
make -f tmp_makefile ar_3gw.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3gw
make[2]: `ar_3gw.a' is up to date.
if [ ! -d ./Src_3iovars ] ; then \
mkdir -p ./Src_3iovars ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3iovars ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3iovars/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3iovars ar_3iovars
cpp
makearch : included makefile_macros in Src_3iovars/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3iovars/tmp_makefile file has been generated
cd ./Src_3iovars; \
make -f tmp_makefile ar_3iovars.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3iovars
make[2]: `ar_3iovars.a' is up to date.
if [ ! -d ./Src_3paw ] ; then \
mkdir -p ./Src_3paw ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3paw ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3paw/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3paw ar_3paw cpp
makearch : included makefile_macros in Src_3paw/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3paw/tmp_makefile file has been generated
cd ./Src_3paw; \
make -f tmp_makefile ar_3paw.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3paw
make[2]: `ar_3paw.a' is up to date.
if [ ! -d ./Src_3recipspace ] ; then \
mkdir -p ./Src_3recipspace ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3recipspace ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3recipspace/object_list .
; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3recipspace
ar_3recipspace cpp
makearch : included makefile_macros in Src_3recipspace/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3recipspace/tmp_makefile file has been
generated
cd ./Src_3recipspace; \
make -f tmp_makefile ar_3recipspace.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3recipspace
make[2]: `ar_3recipspace.a' is up to date.
if [ ! -d ./Src_3xc ] ; then \
mkdir -p ./Src_3xc ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3xc ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3xc/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3xc ar_3xc cpp
makearch : included makefile_macros in Src_3xc/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3xc/tmp_makefile file has been generated
cd ./Src_3xc; \
make -f tmp_makefile ar_3xc.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3xc
make[2]: `ar_3xc.a' is up to date.
if [ ! -d ./Src_3xml ] ; then \
mkdir -p ./Src_3xml ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3xml ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3xml/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3xml ar_3xml cpp
makearch : included makefile_macros in Src_3xml/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3xml/tmp_makefile file has been generated
cd ./Src_3xml; \
make -f tmp_makefile ar_3xml.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3xml
make[2]: `ar_3xml.a' is up to date.
if [ ! -d ./Src_2nonlocal ] ; then \
mkdir -p ./Src_2nonlocal ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2nonlocal ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2nonlocal/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2nonlocal
ar_2nonlocal cpp
makearch : included makefile_macros in Src_2nonlocal/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2nonlocal/tmp_makefile file has been
generated
cd ./Src_2nonlocal; \
make -f tmp_makefile ar_2nonlocal.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2nonlocal
make[2]: `ar_2nonlocal.a' is up to date.
if [ ! -d ./Src_2ffts ] ; then \
mkdir -p ./Src_2ffts ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2ffts ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2ffts/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2ffts ar_2ffts cpp
makearch : included makefile_macros in Src_2ffts/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2ffts/tmp_makefile file has been generated
cd ./Src_2ffts; \
make -f tmp_makefile ar_2ffts.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2ffts
make[2]: `ar_2ffts.a' is up to date.
if [ ! -d ./Src_2psp ] ; then \
mkdir -p ./Src_2psp ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2psp ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2psp/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2psp ar_2psp cpp
makearch : included makefile_macros in Src_2psp/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2psp/tmp_makefile file has been generated
cd ./Src_2psp; \
make -f tmp_makefile ar_2psp.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2psp
f95 -w -O -dcfuns -C -maxcontin=100 -c pspini.ff90
Error: pspini.ff90, line 200: First subscript (0) is less than lower bound
(1) for array PAWRAD
Error: pspini.ff90, line 252: First subscript (0) is less than lower bound
(1) for array PAWRAD
[f95 error termination]
make[2]: *** [ps
Script started on Tue Aug 10 09:59:41 2004
James-Raynolds-Computer:~/abinit/version_4.3.3 jr311$ make abinis
./makemake
Before installation, create a link to a makefile_macros file.
If parallel version, you might have to create a link to a mpif.h file.
makemake : included makefile_macros in tmp_makefile
makemake : reached end, the tmp_makefile file has been generated
rm -f include.version
echo ' character*6, parameter :: codvsn="4.2.4"' > include.version
cd Infos/Installation_notes ; \
rm -fr install.htm ; ln -s install_v4.2.htm install.htm
cd Infos/Release_notes ; \
rm -fr release_notes.htm ; ln -s release_notes_v4.2.htm
release_notes.htm
cd Infos/Features ; \
rm -fr features.htm ; ln -s features_v4.2.htm features.htm
make -f tmp_makefile abinis perl
tmp_makefile:1170: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1162: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1178: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1170: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1186: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1178: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1194: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1186: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1202: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1194: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1210: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1202: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1218: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1210: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1226: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1218: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1234: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1226: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1242: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1234: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1250: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1242: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1258: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1250: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1266: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1258: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1274: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1266: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1282: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1274: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1290: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1282: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1298: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1290: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1306: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1298: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1314: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1306: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1322: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1314: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1330: warning: overriding commands for target
`Src_defs/ar_defs.a'
tmp_makefile:1322: warning: ignoring old commands for target
`Src_defs/ar_defs.a'
if [ ! -d ./Src_defs ] ; then \
mkdir -p ./Src_defs ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_defs ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_defs/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_defs ar_defs no_cpp
makearch : included makefile_macros in Src_defs/tmp_makefile
makearch : reached end, the Src_defs/tmp_makefile file has been generated
cd ./Src_defs; \
make -f tmp_makefile ar_defs.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_defs
make[2]: `ar_defs.a' is up to date.
if [ ! -d ./Src_9drive ] ; then \
mkdir -p ./Src_9drive ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_9drive ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_9drive/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_9drive ar_9drive cpp
makearch : included makefile_macros in Src_9drive/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_9drive/tmp_makefile file has been generated
cd ./Src_9drive; \
make -f tmp_makefile ar_9drive.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_9drive
f95 -w -O -dcfuns -C -maxcontin=100 -c driver.ff90
ar -rv ar_9drive.a driver.o
r - driver.o
if [ macosx = macosx ] ; then ranlib ar_9drive.a; fi
if [ -d ../Infos ] ; then ls -l *.f > files_in_directory ; wc -l
files_in_directory ; echo " Statistics : number of lines for files in
Src_9drive" ; wc -l *.f | sort -nr | head -15 ; echo " " ;
rm -f files_in_directory ; fi
ls: *.f: No such file or directory
0 files_in_directory
Statistics : number of lines for files in Src_9drive
wc: *.f: open: No such file or directory
if [ ! -d ./Src_8seqpar ] ; then \
mkdir -p ./Src_8seqpar ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_8seqpar ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_8seqpar/object_list . ; \
fi ; \
if [ ! -f paral_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_8seqpar/paral_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_8seqpar ar_8abinis
cpp
makearch : included makefile_macros in Src_8seqpar/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_8seqpar/tmp_makefile file has been generated
cd ./Src_8seqpar; \
make -f tmp_makefile ar_8abinis.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_8seqpar
make[2]: `ar_8abinis.a' is up to date.
if [ ! -d ./Src_7suscep ] ; then \
mkdir -p ./Src_7suscep ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_7suscep ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_7suscep/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_7suscep ar_7suscep
cpp
makearch : included makefile_macros in Src_7suscep/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_7suscep/tmp_makefile file has been generated
cd ./Src_7suscep; \
make -f tmp_makefile ar_7suscep.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_7suscep
make[2]: `ar_7suscep.a' is up to date.
if [ ! -d ./Src_6response ] ; then \
mkdir -p ./Src_6response ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_6response ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_6response/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_6response
ar_6response cpp
makearch : included makefile_macros in Src_6response/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_6response/tmp_makefile file has been
generated
cd ./Src_6response; \
make -f tmp_makefile ar_6response.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_6response
make[2]: `ar_6response.a' is up to date.
if [ ! -d ./Src_5common ] ; then \
mkdir -p ./Src_5common ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_5common ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_5common/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_5common ar_5common
cpp
makearch : included makefile_macros in Src_5common/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_5common/tmp_makefile file has been generated
cd ./Src_5common; \
make -f tmp_makefile ar_5common.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_5common
make[2]: `ar_5common.a' is up to date.
if [ ! -d ./Src_4iowfdenpot ] ; then \
mkdir -p ./Src_4iowfdenpot ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_4iowfdenpot ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_4iowfdenpot/object_list .
; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_4iowfdenpot
ar_4iowfdenpot cpp
makearch : included makefile_macros in Src_4iowfdenpot/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_4iowfdenpot/tmp_makefile file has been
generated
cd ./Src_4iowfdenpot; \
make -f tmp_makefile ar_4iowfdenpot.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_4iowfdenpot
make[2]: `ar_4iowfdenpot.a' is up to date.
if [ ! -d ./Src_4wfs ] ; then \
mkdir -p ./Src_4wfs ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_4wfs ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_4wfs/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_4wfs ar_4wfs cpp
makearch : included makefile_macros in Src_4wfs/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_4wfs/tmp_makefile file has been generated
cd ./Src_4wfs; \
make -f tmp_makefile ar_4wfs.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_4wfs
make[2]: `ar_4wfs.a' is up to date.
if [ ! -d ./Src_3gw ] ; then \
mkdir -p ./Src_3gw ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3gw ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3gw/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3gw ar_3gw cpp
makearch : included makefile_macros in Src_3gw/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3gw/tmp_makefile file has been generated
cd ./Src_3gw; \
make -f tmp_makefile ar_3gw.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3gw
make[2]: `ar_3gw.a' is up to date.
if [ ! -d ./Src_3iovars ] ; then \
mkdir -p ./Src_3iovars ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3iovars ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3iovars/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3iovars ar_3iovars
cpp
makearch : included makefile_macros in Src_3iovars/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3iovars/tmp_makefile file has been generated
cd ./Src_3iovars; \
make -f tmp_makefile ar_3iovars.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3iovars
make[2]: `ar_3iovars.a' is up to date.
if [ ! -d ./Src_3paw ] ; then \
mkdir -p ./Src_3paw ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3paw ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3paw/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3paw ar_3paw cpp
makearch : included makefile_macros in Src_3paw/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3paw/tmp_makefile file has been generated
cd ./Src_3paw; \
make -f tmp_makefile ar_3paw.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3paw
make[2]: `ar_3paw.a' is up to date.
if [ ! -d ./Src_3recipspace ] ; then \
mkdir -p ./Src_3recipspace ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3recipspace ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3recipspace/object_list .
; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3recipspace
ar_3recipspace cpp
makearch : included makefile_macros in Src_3recipspace/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3recipspace/tmp_makefile file has been
generated
cd ./Src_3recipspace; \
make -f tmp_makefile ar_3recipspace.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3recipspace
make[2]: `ar_3recipspace.a' is up to date.
if [ ! -d ./Src_3xc ] ; then \
mkdir -p ./Src_3xc ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3xc ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3xc/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3xc ar_3xc cpp
makearch : included makefile_macros in Src_3xc/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3xc/tmp_makefile file has been generated
cd ./Src_3xc; \
make -f tmp_makefile ar_3xc.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3xc
make[2]: `ar_3xc.a' is up to date.
if [ ! -d ./Src_3xml ] ; then \
mkdir -p ./Src_3xml ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_3xml ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_3xml/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_3xml ar_3xml cpp
makearch : included makefile_macros in Src_3xml/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_3xml/tmp_makefile file has been generated
cd ./Src_3xml; \
make -f tmp_makefile ar_3xml.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_3xml
make[2]: `ar_3xml.a' is up to date.
if [ ! -d ./Src_2nonlocal ] ; then \
mkdir -p ./Src_2nonlocal ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2nonlocal ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2nonlocal/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2nonlocal
ar_2nonlocal cpp
makearch : included makefile_macros in Src_2nonlocal/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2nonlocal/tmp_makefile file has been
generated
cd ./Src_2nonlocal; \
make -f tmp_makefile ar_2nonlocal.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2nonlocal
make[2]: `ar_2nonlocal.a' is up to date.
if [ ! -d ./Src_2ffts ] ; then \
mkdir -p ./Src_2ffts ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2ffts ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2ffts/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2ffts ar_2ffts cpp
makearch : included makefile_macros in Src_2ffts/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2ffts/tmp_makefile file has been generated
cd ./Src_2ffts; \
make -f tmp_makefile ar_2ffts.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2ffts
make[2]: `ar_2ffts.a' is up to date.
if [ ! -d ./Src_2psp ] ; then \
mkdir -p ./Src_2psp ; \
fi
cd . ; \
if [ ! -f makefile_macros ] ; then \
cp /Users/jr311/abinit/version_4.3.3/makefile_macros . ; \
fi
cd ./Src_2psp ; \
if [ ! -f object_list ] ; then \
cp /Users/jr311/abinit/version_4.3.3/Src_2psp/object_list . ; \
fi ; \
/Users/jr311/abinit/version_4.3.3/makearch Src_2psp ar_2psp cpp
makearch : included makefile_macros in Src_2psp/tmp_makefile
makedefns : copied defs files to dir
makearch : reached end, the Src_2psp/tmp_makefile file has been generated
cd ./Src_2psp; \
make -f tmp_makefile ar_2psp.a
VPATH=/Users/jr311/abinit/version_4.3.3/Src_2psp
f95 -w -O -dcfuns -C -maxcontin=100 -c pspini.ff90
Error: pspini.ff90, line 200: First subscript (0) is less than lower bound
(1) for array PAWRAD
Error: pspini.ff90, line 252: First subscript (0) is less than lower bound
(1) for array PAWRAD
[f95 error termination]
make[2]: *** [pspini.o] Error 2
make[1]: *** [Src_2psp/ar_2psp.a] Error 2
make: *** [abinis] Error 2
James-Raynolds-Computer:~/abinit/version_4.3.3 jr311$ exit
exit
Script done on Tue Aug 10 10:00:18 2004
Script started on Tue Aug 10 10:02:47 2004
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ ../abinis <
test1.
files
ABINIT
Give name for formatted input file:
test1.in
Give name for formatted output file:
test1.out
Give root name for generic input files:
test1i
Give root name for generic output files:
test1o
Give root name for generic temporary files:
test1
isfile : WARNING -
Finds that output file test1.out
already exists.
new name assigned:test1.outA
isfile : WARNING -
Finds that output file test1.outA
already exists.
new name assigned:test1.outB
isfile : WARNING -
Finds that output file test1.outB
already exists.
new name assigned:test1.outC
isfile : WARNING -
Finds that output file test1.outC
already exists.
new name assigned:test1.outD
isfile : WARNING -
Finds that output file test1.outD
already exists.
new name assigned:test1.outE
isfile : WARNING -
Finds that output file test1.outE
already exists.
new name assigned:test1.outF
isfile : WARNING -
Finds that output file test1.outF
already exists.
new name assigned:test1.outG
Version 4.2.4 of ABINIT
(sequential version, prepared for a ??? ??@?????? computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Tue 10 Aug 2004.
- input file -> test1.in
- output file -> test1.outG
- root for input files -> test1i
- root for output files -> test1o
instrng : 38 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../Psps_for_tests/01h.pspgth
read the values zionpsp= 1.0 , pspcod= 2 , lmax= 0
iofn2 : deduce mpsang = 1, n1xccc = 0.
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xangst
symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a mirror plane
symplanes : the symmetry operation no. 3 is a mirror plane
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symspgr : the symmetry operation no. 8 is an inversion
symspgr : spgroup= 47 Pm m m (=D2h^1)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 1
For input ecut= 4.500000E+00 best grid ngfft= 24 20 20
max ecut= 4.934802E+00
getng: value of mgfft= 24 and nfft= 9600
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 21 20
getmpw: optimal value of mpw= 544
getdim_nloc : COMMENT -
Despite there is only a local part to pseudopotential(s),
lmnmax and lnmax are set to 1.
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 1 lnmax = 1 mband = 1 mffmem =
1
P mgfft = 24 mkmem = 1 mpssoang= 1 mpw =
544
mqgrid = 1201 natom = 2 nfft = 9600 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
0
================================================================================
P This job should need less than 2.395 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 0.7344 MBytes.
memana : allocated an array of 0.734 Mbytes, for testing purposes.
memana : allocated 2.395 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
ionmov 2
iprcch 1
istatr 99
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
P mkmem 1
natom 2
nband 1
ngfft 24 20 20
nkpt 1
nline 3
nstep 7
nsym 8
ntime 4
ntypat 1
occ 2.000000
occopt 0
prtvol 10
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldff 5.00000000E-06
typat 1 1
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.2754456156E-01 0.0000000000E+00 0.0000000000E+00
7.2754456156E-01 0.0000000000E+00 0.0000000000E+00
xred -6.0628713463E-02 0.0000000000E+00 0.0000000000E+00
6.0628713463E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
getdim_nloc : COMMENT -
Despite there is only a local part to pseudopotential(s),
lmnmax and lnmax are set to 1.
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
Subscript 1 of PAWRAD (value 1) is out of range (1:0)
Program terminated by fatal error
Abort trap
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ exit
exit
Script done on Tue Aug 10 10:03:00 2004
Script started on Tue Aug 10 10:04:34 2004
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ ../abinis <
test1.
files
ABINIT
Give name for formatted input file:
test1.in
Give name for formatted output file:
test1.out
Give root name for generic input files:
test1i
Give root name for generic output files:
test1o
Give root name for generic temporary files:
test1
isfile : WARNING -
Finds that output file test1.out
already exists.
new name assigned:test1.outA
isfile : WARNING -
Finds that output file test1.outA
already exists.
new name assigned:test1.outB
isfile : WARNING -
Finds that output file test1.outB
already exists.
new name assigned:test1.outC
isfile : WARNING -
Finds that output file test1.outC
already exists.
new name assigned:test1.outD
isfile : WARNING -
Finds that output file test1.outD
already exists.
new name assigned:test1.outE
isfile : WARNING -
Finds that output file test1.outE
already exists.
new name assigned:test1.outF
isfile : WARNING -
Finds that output file test1.outF
already exists.
new name assigned:test1.outG
isfile : WARNING -
Finds that output file test1.outG
already exists.
new name assigned:test1.outH
Version 4.2.4 of ABINIT
(sequential version, prepared for a ??? ??@?????? computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Tue 10 Aug 2004.
- input file -> test1.in
- output file -> test1.outH
- root for input files -> test1i
- root for output files -> test1o
instrng : 38 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../Psps_for_tests/01h.pspgth
read the values zionpsp= 1.0 , pspcod= 2 , lmax= 0
iofn2 : deduce mpsang = 1, n1xccc = 0.
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xangst
symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a mirror plane
symplanes : the symmetry operation no. 3 is a mirror plane
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 2-axis
symaxes : the symmetry operation no. 7 is a 2-axis
symspgr : the symmetry operation no. 8 is an inversion
symspgr : spgroup= 47 Pm m m (=D2h^1)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 1
For input ecut= 4.500000E+00 best grid ngfft= 24 20 20
max ecut= 4.934802E+00
getng: value of mgfft= 24 and nfft= 9600
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 21 20
getmpw: optimal value of mpw= 544
getdim_nloc : COMMENT -
Despite there is only a local part to pseudopotential(s),
lmnmax and lnmax are set to 1.
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 1 lnmax = 1 mband = 1 mffmem =
1
P mgfft = 24 mkmem = 1 mpssoang= 1 mpw =
544
mqgrid = 1201 natom = 2 nfft = 9600 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
0
================================================================================
P This job should need less than 2.395 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 0.7344 MBytes.
memana : allocated an array of 0.734 Mbytes, for testing purposes.
memana : allocated 2.395 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
ionmov 2
iprcch 1
istatr 99
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
P mkmem 1
natom 2
nband 1
ngfft 24 20 20
nkpt 1
nline 3
nstep 7
nsym 8
ntime 4
ntypat 1
occ 2.000000
occopt 0
prtvol 10
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
toldff 5.00000000E-06
typat 1 1
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.2754456156E-01 0.0000000000E+00 0.0000000000E+00
7.2754456156E-01 0.0000000000E+00 0.0000000000E+00
xred -6.0628713463E-02 0.0000000000E+00 0.0000000000E+00
6.0628713463E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
getdim_nloc : COMMENT -
Despite there is only a local part to pseudopotential(s),
lmnmax and lnmax are set to 1.
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
Subscript 1 of PAWRAD (value 1) is out of range (1:0)
Program terminated by fatal error
Abort trap
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ exit
exit
Script done on Tue Aug 10 10:04:50 2004
- RE: [abinit-forum] Re: abinit on Mac G5, James Raynolds, 08/09/2004
- <Possible follow-up(s)>
- Re: RE: [abinit-forum] Re: abinit on Mac G5, marc . torrent, 08/09/2004
- RE: RE: [abinit-forum] Re: abinit on Mac G5, James Raynolds, 08/09/2004
- Re: RE: RE: [abinit-forum] Re: abinit on Mac G5, marc . torrent, 08/09/2004
- [abinit-forum] Re: abinit on Mac G5, James Raynolds, 08/09/2004
- Re: [abinit-forum] Re: abinit on Mac G5, marc . torrent, 08/10/2004
- RE: [abinit-forum] Re: abinit on Mac G5, James Raynolds, 08/10/2004
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