Package: nwchem
Version: 6.1-3
Severity: important
Tags: patch
A bug has been reported on the upstream support mailing list:
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2012/12/0016._NWCHEM_errors_in_running_nwchem-6.1.1
This bug is not triggered by the currently run reduced test suite, but
e.g. the pspw2 and pspw_md tests trigger the error (this is from pspw2):
| >>> JOB STARTED AT Wed Dec 19 20:01:11 2012 <<<
| ================ input data ========================
| pseudopotential is not correctly formatted:C.vpp
|
| Generated formatted_filename: ./C.vpp
| library name resolved from: compiled reference
| NWCHEM_NWPW_LIBRARY set to: </usr/share/nwchem/libraryps//nwpw/libraryps/>
| Generating 1d pseudopotential for Cl
|At line 649 of file psp_generator_input.F (unit = 99, file = './junk.inp')
|Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker,
possibly use REWIND or BACKSPACE
The code in nwchem_6.1-3 around
src/nwpw/nwpwlib/pseudopotential/psp_generator_input.F:649 is as
follows:
|#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ||
defined(MACX)
| backspace 99
|#endif
| write(99,*) '<exchange> pbe96 <end>'
| write(99,*) '<correlation> pbe96 <end>'
| close(unit=99)
The 09_backported_6.1.1_fixes.patch in nwchem_6.1-4 and up changes this to
|#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1) ||
defined(MACX) || defined(GCC46)
| backspace 99
|#endif
| write(99,*) '<exchange> pbe96 <end>'
| write(99,*) '<correlation> pbe96 <end>'
| close(unit=99)
However, the source file is compiled in nwchem_6.1-5 as follows:
|gfortran -c -fno-second-underscore -Wall -ffixed-line-length-72
|-ffixed-form -Wno-globals -fdefault-integer-8 -g -I.
|-I/«PKGBUILDDIR»/src/include
|-I/«PKGBUILDDIR»/src/tools/install/include -DLINUX -DGCC4 -DEXT_INT
|-DGCC4 -DLINUX -DLINUX64 -DPARALLEL_DIAG psp_generator_input.F
Note the absence of -DGCC46, so the above added define does not trigger,
resulting in the bug still present in nwchem_6.1-5. The attached patch
to 02_makefile_flags.patch fixes this.
Michael
--- nwchem-6.1/debian/patches/02_makefile_flags.patch 2012-12-14
13:23:52.000000000 +0100
+++ nwchem-6.1/debian/patches/02_makefile_flags.patch 2012-12-16
14:32:00.000000000 +0100
@@ -23,7 +23,7 @@
endif
- DEFINES = -DLINUX
-+ DEFINES = -DLINUX -DGCC4
++ DEFINES = -DLINUX -DGCC4 -DGCC46
+ FOPTIONS += -fno-second-underscore -Wall
+ FOPTIONS += -ffixed-line-length-72 -ffixed-form
+ FOPTIMIZE += -g -O2
@@ -47,7 +47,7 @@
endif
endif
- DEFINES += -DEXT_INT
-+ DEFINES += -DEXT_INT -DGCC4
++ DEFINES += -DEXT_INT -DGCC4 -DGCC46
MAKEFLAGS = -j 1 --no-print-directory
- _CPU = $(shell uname -m )
+ _CPU_ = $(shell uname -m )
