Dear Wien2k mailing list, this is probably gfortran (I have version 7.2.1) specific. Recently I saw some problems with dstart crashing in init_lapw for structures without inversion, when trying to open the complex input files (case.in1c and case.in2c), which are not present.
In init_lapw the in1c and in2c files are prepared if this test succeeds: set b = `grep INVERSION $file.outputs` if ( $#b == 7 ) then The problem is that on ifort system the case.outputs contains the line: PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION and with gfortran there is one extra line: SPACE GROUP DOES NOT CONTAIN INVERSION which is printed to stdout with ifort.... Greeping for the error message in SRC_symmetry finds this two consequent lines: SRC_symmetry/pgbsym.f: WRITE(6,*) 'PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION' SRC_symmetry/pgbsym.f: WRITE(*,*) 'SPACE GROUP DOES NOT CONTAIN INVERSION' looking at the def file: 6, 'testcase.outputs','unknown','formatted',0 17,'testcase.in2_sy', 'unknown','formatted',0 20,'testcase.struct', 'old', 'formatted',0 21,'testcase.struct_st', 'unknown', 'formatted',0 the unit 6 (usually stdout although IIRC not mandated by the standard) is attached to testcase.outputs The question is what is the standard way to do in this case, the gfortran still treats the asterisk as unit 6 (and hence the WRITE(*,*) stuff end in the testcase.outputs file), while the ifort still sends the WRITE(*,*) stuff to stdout. This manifests later in dstart, x script actually checks for the inversion by different method and crashes when it tries to open the in*c files. When looking at the x script, there are also other instances of redefining the unit 6, so this might be problematic in more places... Is this an undefined behavior or a bug in gfortran? Is there maybe some gfortran switch to force the ifort behavior? Best regards Pavel _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
