Many things:<div>0) gfortran is OK, but slower than ifort.</div><div>1) Don't try f2c or g77, you need a Fortran 90 compiler.</div><div>2) The ones you include which are warnings can be ignored.</div><div>3) For the parallel versions you need to use the appropriate mpi compilers/includes, and since you are not correctly linking with mpif.h you don't have this.</div>
<div>4) You will need to look in the relevant compile.msg files for some of the errors, but I suspect that you don't have lapack libraries correctly specified.</div><div><br></div><div>It is normally simpler to use Intel's ifort which is much faster (particularly the mkl libraries).</div>
<div><br><div class="gmail_quote">On Mon, Jan 7, 2013 at 12:11 PM, Paweł Ficek <span dir="ltr"><<a href="mailto:mozg100@gmail.com" target="_blank">mozg100@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear users and developers<br>
<br>
I have encountered a problem while compiling WIEN2k ver 12.1.<br>
I am running a machine with system Fedora 16 (64 bit version) and with<br>
Intel Core 2 processor. My compiler is gcc-gfortran. I have ATLAS math<br>
library installed.<br>
<br>
During compilation process I can see several messages similar to this:<br>
<br>
###############################<br>
<br>
assign 2021 to iform1<br>
1<br>
Warning: Deleted feature: ASSIGN statement at (1)<br>
init.f:264.17:<br>
<br>
READ(9,iform1) (CLM(I,L,JATOM),I=1,JRJ)<br>
1<br>
Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)<br>
<br>
###############################<br>
<br>
and this:<br>
<br>
###############################<br>
<br>
CALL CFFTI1 (N,WSAVE(IW1),WSAVE(IW2))<br>
1<br>
Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4)<br>
fftpack_helpers.f:366.40:<br>
<br>
CALL CFFTF1 (N,C,WSAVE,WSAVE(IW1),WSAVE(IW2))<br>
1<br>
Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4)<br>
fftpack_helpers.f:122.29:<br>
<br>
###############################<br>
<br>
And this results with this message at the end of compilation process:<br>
<br>
###############################<br>
<br>
Compile time errors (if any) were:<br>
SRC_aim/compile.msg:make[1]: *** [aim] Error 1<br>
SRC_aim/compile.msg:make: *** [real] Error 2<br>
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1<br>
SRC_aim/compile.msg:make: *** [complex] Error 2<br>
SRC_dipan/compile.msg:make: *** [dipan] Error 1<br>
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1<br>
SRC_filtvec/compile.msg:make: *** [real] Error 2<br>
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1<br>
SRC_filtvec/compile.msg:make: *** [complex] Error 2<br>
SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)<br>
SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)<br>
SRC_hf/compile.msg:make[1]: *** [calc_exhfvv.o] Error 1<br>
SRC_hf/compile.msg:make: *** [real] Error 2<br>
SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)<br>
SRC_hf/compile.msg:Error: Syntax error in array constructor at (1)<br>
SRC_hf/compile.msg:make[1]: *** [calc_exhfvv.o] Error 1<br>
SRC_hf/compile.msg:make: *** [complex] Error 2<br>
SRC_hf/compile.msg:modules_tmp_.F:182: Error: Can't open included file 'mpif.h'<br>
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_hf/compile.msg:make: *** [rp] Error 2<br>
SRC_hf/compile.msg:modules_tmp_.F:182: Error: Can't open included file 'mpif.h'<br>
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_hf/compile.msg:make: *** [cp] Error 2<br>
SRC_kgen/compile.msg:Error: Logicals at (1) must be compared with<br>
.eqv. instead of .eq.<br>
SRC_kgen/compile.msg:make: *** [arbmsh.o] Error 1<br>
SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with<br>
.neqv. instead of .ne.<br>
SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with<br>
.eqv. instead of .eq.<br>
SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with<br>
.eqv. instead of .eq.<br>
SRC_lapw0/compile.msg:make[1]: *** [lapw0.o] Error 1<br>
SRC_lapw0/compile.msg:make: *** [seq] Error 2<br>
SRC_lapw0/compile.msg:modules.F:22: Error: Can't open included file 'mpif.h'<br>
SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw0/compile.msg:make: *** [para] Error 2<br>
SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1<br>
SRC_lapw1/compile.msg:make: *** [real] Error 2<br>
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1<br>
SRC_lapw1/compile.msg:make: *** [complex] Error 2<br>
SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included<br>
file 'mpif.h'<br>
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw1/compile.msg:make: *** [rp] Error 2<br>
SRC_lapw1/compile.msg:modules_tmp_.F:33: Error: Can't open included<br>
file 'mpif.h'<br>
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw1/compile.msg:make: *** [cp] Error 2<br>
SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1<br>
SRC_lapw2/compile.msg:make: *** [real] Error 2<br>
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1<br>
SRC_lapw2/compile.msg:make: *** [complex] Error 2<br>
SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included<br>
file 'mpif.h'<br>
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw2/compile.msg:make: *** [rp] Error 2<br>
SRC_lapw2/compile.msg:modules_tmp_.F:47: Error: Can't open included<br>
file 'mpif.h'<br>
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1<br>
SRC_lapw2/compile.msg:make: *** [cp] Error 2<br>
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1<br>
SRC_lapw7/compile.msg:make: *** [real] Error 2<br>
SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1<br>
SRC_lapw7/compile.msg:make: *** [complex] Error 2<br>
SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1<br>
SRC_lapwdm/compile.msg:make: *** [real] Error 2<br>
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1<br>
SRC_lapwdm/compile.msg:make: *** [complex] Error 2<br>
SRC_lapwso/compile.msg:make: *** [lapwso] Error 1<br>
SRC_mini/compile.msg:make: *** [mini] Error 1<br>
SRC_mixer/compile.msg:make: *** [mixer] Error 1<br>
SRC_pairhess/compile.msg:make: *** [pairhess] Error 1<br>
SRC_qtl/compile.msg:make: *** [qtl] Error 1<br>
SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1<br>
SRC_structeditor/compile.msg:make: *** [all] Error 2<br>
SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1<br>
SRC_vecpratt/compile.msg:make: *** [real] Error 2<br>
SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1<br>
SRC_vecpratt/compile.msg:make: *** [complex] Error 2<br>
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1<br>
<br>
###################################<br>
<br>
This problem results in improper working of the software. When I try<br>
to calculate one of example struct files provided with WIEN2k (in this<br>
case - coo.struct):<br>
<br>
###################################<br>
<br>
At line 138 of file insld.f (unit = 6, file = 'coo.outputst')<br>
Fortran runtime error: Expected INTEGER for item 1 in formatted<br>
transfer, got REAL<br>
(/,'WARNING: R0=",f8.6," for atom',i5," Z=",f6.2," too big. Use 0.0001",/)<br>
^<br>
0.000u 0.000s 0:10.64 0.0% 0+0k 0+64io 0pf+0w<br>
error: command /root/WIEN/lstart lstart.def failed<br>
<br>
stop error<br>
<br>
##################################<br>
<br>
I "did my homework" and found out that this regards a function that<br>
was present in fortran 77, deprecated in fortran 90 and deleted in<br>
fortran 95. But as I can see script for configuring WIEN2k is prepared<br>
for usage gfortran so I suspect that there is simple way of solving<br>
this.<br>
<br>
I have entertained an idea of changing compiler to g77 but as it turns<br>
out I could not find a version compatible with 64 bit system. I also<br>
resorted to (and failed) attempts of using f2c as a compiler.<br>
<br>
I searched trough Manual, FAQ and the mailing lists but I did not find<br>
a solution. I found one similar but unanswered post on a mailing list.<br>
Please point me in the right direction. Should I change my compiler<br>
(if it is the case, then which should i chose for problemless<br>
compilation)? Or did I forget/miss something?<br>
<br>
Best regards<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
</div>