Bug#687736: unblock: cp2k/2.2.426-6
Package: release.debian.org
Severity: normal
User: release.debian.org@packages.debian.org
Usertags: unblock
Please unblock package cp2k, it fixes #686874, namely segfaults in most
test cases on i386 due to not-16byte-aligned arrays being passed to
(since recently) SSE2-using fftw3, see
https://buildd.debian.org/status/fetch.php?pkg=cp2k&arch=i386&ver=2.2.426-5&stamp=1346699763
|-------------------------regtesting cp2k----------------------------------
|Starting tests in
|/build/buildd-cp2k_2.2.426-5-i386-rUGkvz/cp2k-2.2.426/tools/..//TEST-Linux-i686-gfortran-popt-2012-09-03T19:08:13+0000/tests/QS/regtest-hfx
|Running H2O-hfx-1.inp
|Running H2O-hfx-2.inp
|Running H2O-hfx-3.inp
|./do_regtest: line 146: 29062 Segmentation fault ${cp2k_prefix}
|${input_file} ${cp2k_postfix} &>${output_file}
|Running CH-hfx-md.inp
|./do_regtest: line 146: 29079 Segmentation fault ${cp2k_prefix}
|${input_file} ${cp2k_postfix} &>${output_file}
|[...]
|number of FAILED tests 72
|number of WRONG tests 28
|number of CORRECT tests 141
vs.
https://buildd.debian.org/status/fetch.php?pkg=cp2k&arch=i386&ver=2.2.426-6&stamp=1346979234
|-------------------------regtesting cp2k----------------------------------
|Starting tests in
|/build/buildd-cp2k_2.2.426-6-i386-bTTI0T/cp2k-2.2.426/tools/..//TEST-Linux-i686-gfortran-popt-2012-09-07T00:42:13+0000/tests/QS/regtest-hfx
|Running H2O-hfx-1.inp
|Running H2O-hfx-2.inp
|Running H2O-hfx-3.inp
|Running CH-hfx-md.inp
|[...]
|number of FAILED tests 1
|number of WRONG tests 37
|number of CORRECT tests 203
The one remaining FAILED test is likely due to a timeout on the buildd,
the cp2k regression testsuite is setting a timer for each test, it
succeeds with no FAILED tests on my local i386 sbuild.
The issue had been diagnosed by the fftw3 maintainer (Julian Taylor) and
discussed with upstream; they have since committed a more disruptive
patch, but the current minimal patch should be fine.
unblock cp2k/2.2.426-6
Thanks in advance, regards
Michael
diff -Nru cp2k-2.2.426/debian/changelog cp2k-2.2.426/debian/changelog
--- cp2k-2.2.426/debian/changelog 2012-09-03 19:18:02.000000000 +0200
+++ cp2k-2.2.426/debian/changelog 2012-09-07 00:33:20.000000000 +0200
@@ -1,3 +1,16 @@
+cp2k (2.2.426-6) unstable; urgency=low
+
+ * debian/rules (FFTW3_ALIGN): New variable, set to '-D__FFTW3_UNALIGNED' on
+ i386.
+ * debian/patches/makeflags.patch: Include $(FFTW3_ALIGN) environment
+ variable in $(DFLAGS).
+ * debian/patches/fftw3_unaligned.patch: New patch, unconditionally adds the
+ FFTW_UNALIGNED flag to the FFTW3 plan if __FFTW3_UNALIGNED is defined,
+ thanks to Julian Taylor (Closes: #686874).
+ * debian/control (Description): Added Metadynamics to capabilities.
+
+ -- Michael Banck <mbanck@debian.org> Fri, 07 Sep 2012 00:27:39 +0200
+
cp2k (2.2.426-5) unstable; urgency=low
[ Michael Banck ]
diff -Nru cp2k-2.2.426/debian/control cp2k-2.2.426/debian/control
--- cp2k-2.2.426/debian/control 2012-09-03 19:16:24.000000000 +0200
+++ cp2k-2.2.426/debian/control 2012-09-06 21:43:40.000000000 +0200
@@ -71,6 +71,8 @@
* Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
+ * Metadynamics including well-tempered Metadynamics for Free Energy
+ calculations
* Classical Force-Field (MM) simulations
* Monte-Carlo (MC) KS-DFT simulations
* HFX module for linear-scaling MD simulations using hybrid functionals
diff -Nru cp2k-2.2.426/debian/patches/fftw3_unaligned.patch cp2k-2.2.426/debian/patches/fftw3_unaligned.patch
--- cp2k-2.2.426/debian/patches/fftw3_unaligned.patch 1970-01-01 01:00:00.000000000 +0100
+++ cp2k-2.2.426/debian/patches/fftw3_unaligned.patch 2012-09-06 23:18:44.000000000 +0200
@@ -0,0 +1,30 @@
+--- ./src/fft_lib/fftw3_lib.F.orig 2012-09-06 23:09:54.067428479 +0200
++++ ./src/fft_lib/fftw3_lib.F 2012-09-06 23:18:17.691429179 +0200
+@@ -127,9 +127,13 @@
+ STOP "fftw3_create_plan_3d"
+ END SELECT
+
++#if defined ( __FFTW3_UNALIGNED )
++ fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
++#else
+ IF ( .NOT. aligned ) THEN
+ fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
+ END IF
++#endif
+
+ n1 = plan%n_3d(1)
+ n2 = plan%n_3d(2)
+@@ -257,9 +261,13 @@
+ STOP "fftw3_create_plan_1dm"
+ END SELECT
+
++#if defined ( __FFTW3_UNALIGNED )
++ fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
++#else
+ IF ( .NOT. aligned ) THEN
+ fftw_plan_type = fftw_plan_type + FFTW_UNALIGNED
+ END IF
++#endif
+
+ num_threads = 1
+ !$omp parallel default(none), &
diff -Nru cp2k-2.2.426/debian/patches/makeflags.patch cp2k-2.2.426/debian/patches/makeflags.patch
--- cp2k-2.2.426/debian/patches/makeflags.patch 2012-02-19 13:55:30.000000000 +0100
+++ cp2k-2.2.426/debian/patches/makeflags.patch 2012-09-06 23:36:31.000000000 +0200
@@ -13,7 +13,7 @@
+
+AR = ar -r
+
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT
++DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT
+CPPFLAGS = -C -traditional $(DFLAGS)
+FCFLAGS = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS)
+LDFLAGS = $(FCFLAGS)
@@ -35,7 +35,7 @@
+
+AR = ar -r
+
-+DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__parallel -D__BLACS -D__SCALAPACK
++DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__parallel -D__BLACS -D__SCALAPACK
+CPPFLAGS = -C -traditional $(DFLAGS)
+FCFLAGS = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS)
+LDFLAGS = $(FCFLAGS)
diff -Nru cp2k-2.2.426/debian/patches/series cp2k-2.2.426/debian/patches/series
--- cp2k-2.2.426/debian/patches/series 2012-03-24 17:59:41.000000000 +0100
+++ cp2k-2.2.426/debian/patches/series 2012-09-06 23:19:34.000000000 +0200
@@ -3,3 +3,4 @@
reset_cppflags_makdepf90.patch
data_files_standard_location.patch
testsuite_output.patch
+fftw3_unaligned.patch
diff -Nru cp2k-2.2.426/debian/rules cp2k-2.2.426/debian/rules
--- cp2k-2.2.426/debian/rules 2012-09-03 18:41:44.000000000 +0200
+++ cp2k-2.2.426/debian/rules 2012-09-06 23:40:15.000000000 +0200
@@ -3,6 +3,14 @@
include /usr/share/mpi-default-dev/debian_defaults
+DEB_BUILD_ARCH=$(shell dpkg-architecture -qDEB_BUILD_ARCH)
+
+ifeq ($(DEB_BUILD_ARCH), i386)
+ export FFTW3_ALIGN=-D__FFTW3_UNALIGNED
+else
+ export FFTW3_ALIGN=
+endif
+
export LIB_SCALAPACK=-lscalapack-$(ARCH_DEFAULT_MPI_IMPL)
export LIB_BLACS=-lblacsCinit-$(ARCH_DEFAULT_MPI_IMPL) -lblacs-$(ARCH_DEFAULT_MPI_IMPL)
export OMPI_MCA_plm_rsh_agent=/bin/false
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