[Wien] Related to WIEN Installation
vishal jain
vjain045 at gmail.com
Wed Apr 3 14:31:20 CEST 2013
Dear Sir
- I am running wien version WIEN2k_11 on a machine of type INTEL Dual Core
with
operating system Ubuntu, fortran compiler gfortran and math libraries
GotoBLAS2.
- The purpose of my calculations is to get quantity band structure,
- I am running TiC example after init_lapw calculation i am getting problem
in run_lapw
.
------------------------------
cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI
hup: Command not found.
lapw0: Command not found.
> stop error
so i see the installation again i found that errors in compaling
lapw
gfortran: llapack: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
make[1]: *** [vecprattc] Error 1
make[1]: Leaving directory `/home/nrl/WIEN/SRC_vecpratt'
make: *** [complex] Error 2
SRC_w2web ...
make: *** No rule to make target `clean'. Stop.
make: *** No targets. Stop.
SRC_structeditor/SRC_lib ...
make: *** No rule to make target `clean'. Stop.
make: *** No targets specified and no makefile found. Stop.
SRC_structeditor/SRC_ncmsymmetry ...
rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry
make: Circular module.o <- module.o dependency dropped.
gfortran -ffree-form -O2 -c module.f
gfortran -ffree-form -O2 -c gtfnam.f
gfortran -ffree-form -O2 -c errflg.f
gfortran -ffree-form -O2 -c errclr.f
gfortran -ffree-form -O2 -c outerr.f
gfortran -ffree-form -O2 -c ncmsymmetry.f
gfortran -ffree-form -O2 -c determinant.f
gfortran -ffree-form -O2 -c euler.f
gfortran -ffree-form -O2 -c inversa.f
gfortran -ffree-form -O2 -c make_struct_klist.f
gfortran -ffree-form -O2 -c test_symetry.f
gfortran -ffree-form -O2 -c def_Ylm_rot_mat.f
gfortran -ffree-form -O2 -c def_spin_rot_mat.f
gfortran -ffree-form -O2 -c make_point_groups.f
gfortran -ffree-form -O2 -c make_lm_list.f
gfortran -ffree-form -O2 -c fix_nonmagatom.f
gfortran -ffree-form -O2 -c lapack.f
gfortran -ffree-form -O2 -c fix_rotloc.f
gfortran -ffree-form -O2 -c fiteta.f
gfortran -ffree-form -O2 -c symop.f
gfortran -ffree-form -O2 -c class.f
gfortran -ffree-form -O2 -c dirdeh.f
gfortran -ffree-form -O2 -c kurki.f
gfortran -ffree-form -O2 -c lmsort.f
gfortran -ffree-form -O2 -c matrot.f
gfortran -ffree-form -O2 -c dirdef.f
gfortran -ffree-form -O2 -c lapack2.f
gfortran -ffree-form -O2 -c symgen.f
gfortran -ffree-form -O2 -c order_symoper.f
gfortran -ffree-form -O2 -c pglsym.f
gfortran -ffree-form -O2 -c put.f
gfortran -ffree-form -O2 -c matinv.f
gfortran -ffree-form -O2 -c ludcmp.f
ludcmp.f:18.59:
IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX'
1
Warning: Deleted feature: PAUSE statement at (1)
gfortran -ffree-form -O2 -c lubksb.f
gfortran -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o
ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o
test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o
make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o
class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o
order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -ffree-form -O2
-L../SRC_lib -lpthread -static llapack lapw -lblas lapw -llapack lapw
-lblas lapw
gfortran: llapack: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
gfortran: lapw: No such file or directory
make: *** [ncmsymmetry] Error 1
SRC_structeditor/SRC_readwrite ...
rm -f module.o readwrite.o convert.o rwoctave.o *.mod readwrite
clean
gfortran -c -ffree-form -O2 module.f
gfortran -c -ffree-form -O2 readwrite.f
gfortran -c -ffree-form -O2 convert.f
gfortran -c -ffree-form -O2 rwoctave.f
gfortran -o ./readwrite -ffree-form -O2 -L../SRC_lib -lpthread
-static module.o readwrite.o convert.o rwoctave.o
SRC_structeditor/SRC_struct2mol ...
rm -f *.o _tmp_.* *.P .real .complex *.mod struct2mol
gfortran -ffree-form -O2 -c reallocate.f
gfortran -ffree-form -O2 -c module.f
gfortran -ffree-form -O2 -c gtfnam.f
gfortran -ffree-form -O2 -c errflg.f
gfortran -ffree-form -O2 -c errclr.f
gfortran -ffree-form -O2 -c outerr.f
gfortran -ffree-form -O2 -c struct2mol.f
gfortran -ffree-form -O2 -c pdb.f
gfortran -ffree-form -O2 -c xtl.f
gfortran -ffree-form -O2 -c xyz.f
gfortran -ffree-form -O2 -c pov.f
pov.f:326.21:
assign 3 to iform1
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:327.38:
if (iatfin.eq.1) assign 1 to iform1
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:328.38:
if (iatfin.eq.2) assign 2 to iform1
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:329.38:
if (iatfin.eq.3) assign 3 to iform1
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:331.21:
assign 3 to iform2
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:332.39:
if (imagfin.eq.1) assign 1 to iform2
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:333.39:
if (imagfin.eq.2) assign 2 to iform2
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:334.39:
if (imagfin.eq.3) assign 3 to iform2
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:336.21:
assign 3 to iform3
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:337.39:
if (iboxfin.eq.1) assign 1 to iform3
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:338.39:
if (iboxfin.eq.2) assign 2 to iform3
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:339.39:
if (iboxfin.eq.3) assign 3 to iform3
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:341.21:
assign 3 to iform4
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:342.38:
if (icafin.eq.1) assign 1 to iform4
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:343.38:
if (icafin.eq.2) assign 2 to iform4
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:344.38:
if (icafin.eq.3) assign 3 to iform4
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:346.21:
assign 3 to iform5
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:347.40:
if (ibondfin.eq.1) assign 1 to iform5
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:348.40:
if (ibondfin.eq.2) assign 2 to iform5
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:349.40:
if (ibondfin.eq.3) assign 3 to iform5
1
Warning: Deleted feature: ASSIGN statement at (1)
pov.f:351.11:
write(2,iform1) ' #declare F_atoms = finish {','}'
1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
pov.f:354.14:
write(2,iform2) ' #declare F_mag = finish {','}'
1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
pov.f:360.14:
write(2,iform3) ' #declare F_box = finish {','}'
1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
pov.f:366.14:
write(2,iform4) ' #declare F_coordsys = finish {','}'
1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
pov.f:372.14:
write(2,iform5) ' #declare F_bond = finish {','}'
1
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)
gfortran -ffree-form -O2 -c dataexp.f
gfortran -ffree-form -O2 -c make_list_P.f
gfortran -ffree-form -O2 -c make_list_F.f
gfortran -ffree-form -O2 -c make_list_B.f
gfortran -ffree-form -O2 -c make_list_H.f
gfortran -ffree-form -O2 -c make_list_R.f
gfortran -ffree-form -O2 -c make_list_CXY.f
gfortran -ffree-form -O2 -c make_list_CXZ.f
gfortran -ffree-form -O2 -c make_list_CYZ.f
gfortran -ffree-form -O2 -c add2list.f
gfortran -ffree-form -O2 -c create_in.f
gfortran -ffree-form -O2 -c getelem.f
gfortran -ffree-form -O2 -c create_cf.f
gfortran -o ./struct2mol reallocate.o module.o gtfnam.o errflg.o errclr.o
outerr.o struct2mol.o pdb.o xtl.o xyz.o pov.o dataexp.o make_list_P.o
make_list_F.o make_list_B.o make_list_H.o make_list_R.o make_list_CXY.o
make_list_CXZ.o make_list_CYZ.o add2list.o create_in.o getelem.o
create_cf.o -ffree-form -O2 -L../SRC_lib -lpthread -static
SRC_structeditor/SRC_structgen ...
rm -f module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o
structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o
scan_octave.o structgen *.mod
clean
gfortran -c -ffree-form -O2 module.f
gfortran -c -ffree-form -O2 spacegroup.f
param.inc:6.18:
Included at spacegroup.f:7:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:219:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:362:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:408:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:528:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:574:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:604:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:644:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:844:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:950:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:1076:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:1097:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
param.inc:6.18:
Included at spacegroup.f:1272:
common/symm/ ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &
1
Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fno-align-commons
gfortran -c -ffree-form -O2 getlattype.f
gfortran -c -ffree-form -O2 getsgnum.f
gfortran -c -ffree-form -O2 getsgname.f
gfortran -c -ffree-form -O2 getzz.f
gfortran -c -ffree-form -O2 structgen.f
gfortran -c -ffree-form -O2 scan_cif.f
gfortran -c -ffree-form -O2 ciftbx.f
gfortran -c -ffree-form -O2 hash_funcs.f
gfortran -c -ffree-form -O2 test_sgname.f
gfortran -c -ffree-form -O2 scan_in.f
gfortran -c -ffree-form -O2 scan_octave.f
gfortran -o ./structgen -ffree-form -O2 -L../SRC_lib -lpthread
-static module.o spacegroup.o getlattype.o getsgnum.o getsgname.o
getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o
scan_in.o scan_octave.o
Copying programs
SRC_afminput/afminput
WARNING: no executable found in SRC_aim. Check compile.msg in this directory
SRC_arrows/arrows
SRC_broadening/broadening
SRC_cif2struct/cif2struct
SRC_clmaddsub/clmaddsub
SRC_clmcopy/clmcopy
WARNING: no executable found in SRC_dipan. Check compile.msg in this
directory
SRC_dstart/dstart
SRC_eosfit/eosfit
SRC_eosfit6/eosfit6
WARNING: no executable found in SRC_filtvec. Check compile.msg in this
directory
SRC_initxspec/initxspec
SRC_irrep/irrep
SRC_joint/joint
SRC_kgen/kgen
SRC_kram/kram
WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory
WARNING: no executable found in SRC_lapw1. Check compile.msg in this
directory
WARNING: no executable found in SRC_lapw2. Check compile.msg in this
directory
SRC_lapw3/lapw3
SRC_lapw3/lapw3c
SRC_lapw5/lapw5
SRC_lapw5/lapw5c
WARNING: no executable found in SRC_lapw7. Check compile.msg in this
directory
WARNING: no executable found in SRC_lapwdm. Check compile.msg in this
directory
WARNING: no executable found in SRC_lapwso. Check compile.msg in this
directory
SRC_lcore/lcore
SRC_lorentz/lorentz
SRC_lstart/lstart
WARNING: no executable found in SRC_mini. Check compile.msg in this
directory
WARNING: no executable found in SRC_mixer. Check compile.msg in this
directory
SRC_nn/nn
SRC_optic/optic
SRC_optic/opticc
SRC_optimize/optimize
SRC_orb/orb
WARNING: no executable found in SRC_pairhess. Check compile.msg in this
directory
WARNING: no executable found in SRC_qtl. Check compile.msg in this directory
SRC_reformat/reformat
SRC_sgroup/sgroup
SRC_spacegroup/spacegroup
SRC_spaghetti/spaghetti
SRC_sumpara/sumpara
SRC_supercell/supercell
SRC_symmetry/symmetry
SRC_symmetso/symmetso
WARNING: no executable found in SRC_telnes3. Check compile.msg in this
directory
SRC_tetra/tetra
SRC_txspec/txspec
WARNING: no executable found in SRC_vecpratt. Check compile.msg in this
directory
SRC_w2web/w2web
cp: `SRC_w2web/w2web' and `/home/nrl/WIEN/w2web' are the same file
WARNING: no executable found in SRC_structeditor/SRC_ncmsymmetry. Check
compile.msg in this directory
SRC_structeditor/SRC_readwrite/readwrite
SRC_structeditor/SRC_struct2mol/struct2mol
SRC_structeditor/SRC_structgen/structgen
done.
Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
SRC_filtvec/compile.msg:make: *** [complex] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
SRC_lapw1/compile.msg:make: *** [real] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
SRC_lapw2/compile.msg:make: *** [real] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
SRC_lapw7/compile.msg:make: *** [real] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
SRC_lapw7/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
SRC_lapwdm/compile.msg:make: *** [real] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
SRC_mini/compile.msg:make: *** [mini] Error 1
SRC_mixer/compile.msg:make: *** [mixer] Error 1
SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
SRC_qtl/compile.msg:make: *** [qtl] Error 1
SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
SRC_structeditor/compile.msg:make: *** [all] Error 2
SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at
(1)
SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at
(1)
SRC_telnes3/compile.msg:Error: Unclassifiable statement at (1)
SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1
SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1
SRC_vecpratt/compile.msg:make: *** [real] Error 2
SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1
SRC_vecpratt/compile.msg:make: *** [complex] Error 2
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1
.
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