Your message dated Wed, 26 Dec 2012 20:49:08 +0000 with message-id <e1tnxuw-0005ml...@franck.debian.org> and subject line Bug#696349: fixed in nwchem 6.1-6 has caused the Debian Bug report #696349, regarding nwchem: Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE to be marked as done.
This means that you claim that the problem has been dealt with. If this is not the case it is now your responsibility to reopen the Bug report if necessary, and/or fix the problem forthwith. (NB: If you are a system administrator and have no idea what this message is talking about, this may indicate a serious mail system misconfiguration somewhere. Please contact ow...@bugs.debian.org immediately.) -- 696349: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=696349 Debian Bug Tracking System Contact ow...@bugs.debian.org with problems
--- Begin Message ---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 )
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--- Begin Message ---Source: nwchem Source-Version: 6.1-6 We believe that the bug you reported is fixed in the latest version of nwchem, which is due to be installed in the Debian FTP archive. A summary of the changes between this version and the previous one is attached. Thank you for reporting the bug, which will now be closed. If you have further comments please address them to 696...@bugs.debian.org, and the maintainer will reopen the bug report if appropriate. Debian distribution maintenance software pp. Michael Banck <mba...@debian.org> (supplier of updated nwchem package) (This message was generated automatically at their request; if you believe that there is a problem with it please contact the archive administrators by mailing ftpmas...@debian.org) -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Format: 1.8 Date: Tue, 25 Dec 2012 22:07:17 +0100 Source: nwchem Binary: nwchem nwchem-data Architecture: source amd64 all Version: 6.1-6 Distribution: unstable Urgency: low Maintainer: Michael Banck <mba...@debian.org> Changed-By: Michael Banck <mba...@debian.org> Description: nwchem - High-performance computational chemistry software nwchem-data - High-performance computational chemistry software (data files) Closes: 696349 Changes: nwchem (6.1-6) unstable; urgency=low . * debian/patches/02_makefile_flags.patch: Add GCC46 to defines (Closes: #696349). Checksums-Sha1: ecc53a644e60a821ac682fcae827758af6e975e8 1390 nwchem_6.1-6.dsc d5676a2d4681765caaecf5fe24ddf42bfcf15c4a 33041 nwchem_6.1-6.debian.tar.gz d345679a9cf9e6189a7c6b21c2d2eee181b6f50e 14094474 nwchem_6.1-6_amd64.deb 7ac897b98907298039639249badcfc7cfd540aeb 9326314 nwchem-data_6.1-6_all.deb Checksums-Sha256: ad4c9b7299c7f926c9fbb9be43c00529616d7cf35772692215ee4820db26ad33 1390 nwchem_6.1-6.dsc 795e16fa87ef312dd5eab7072cd306dfd7a8fbf3ba6369b90c4121baa85c000e 33041 nwchem_6.1-6.debian.tar.gz 4322205b787656964434b14554d3727b9fc0e3aa6af8078985463a89134e44fb 14094474 nwchem_6.1-6_amd64.deb 39bac7f9a7b77e27b323cc953e4fc4b29893eb1ca7e865afd9694d564634364c 9326314 nwchem-data_6.1-6_all.deb Files: a95759ca295dc1112a1f9cf330fa83ad 1390 science extra nwchem_6.1-6.dsc b9df847e31f7a7ac18f9c0e9a2337a75 33041 science extra nwchem_6.1-6.debian.tar.gz 8de191225cc084fc1a02410b3e222c25 14094474 science extra nwchem_6.1-6_amd64.deb 7f5aefb687add092af940638c0314058 9326314 science extra nwchem-data_6.1-6_all.deb -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) iEYEARECAAYFAlDbVk0ACgkQmHaJYZ7RAb/+3wCeMXCT8OYfk8VNVVe6hPdyQy+1 3xEAoLQBIdKNjAoBab7cvlVVSsFIMXsg =hLb6 -----END PGP SIGNATURE-----
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