Hi, did you received std::vector<double> constructor related errors?
We had problem with intel/2015b toolchain and Gromacs as well. Problem is probably caused by combination of ICC and GCC headers, please see https://software.intel.com/en-us/forums/intel-c-compiler/topic/565143 and Core Issue 1588 (http://www.open-std.org/JTC1/SC22/WG21/docs/cwg_defects.html#1558) Workaround would be using ictce/7.3.5 toolchain instead of intel/2015b. It works for us. Also you can use foss toolchain, but not with GCC 5.x. We were unable to successfully build Gromacs with new GCC, only with GCC 4.9.x. S pozdravem / Best Regards Lumír Jasiok -- Bc. Lumír Jasiok Junior HPC systems manager IIT4Innovations national supercomputing center VŠB – Technical University of Ostrava 17. listopadu 15/2172 | 708 33 Ostrava-Poruba | Czech Repulic e-mail: [email protected] | web: www.it4i.cz | telefon: +420 597 329 519 > On 20 Oct 2015, at 13:37, Backeljauw Franky <[email protected]> > wrote: > > Hello all, > > We are trying to install GROMACS 5.1 using intel/2015b. All goes fine, until > testing begins; then we get several failures. > However, running "ctest --output-on-failure" on command line after the > intel/2015b has been loaded, says all tests have passed. > > We get the impression that only part of the environment is passed to the sub > shells executing the tests. > > When we add “runtest = False” in the easyconfig file, all is fine again. > Any idea how to avoid writing "runtest = False" in the .eb file? > > Here’s the easyconfig file: > > </begin easyconfig-file> > name = 'GROMACS' > version = "5.1" > versionsuffix = '-hybrid' > > homepage = 'http://www.gromacs.org' > description = """GROMACS is a versatile package to perform molecular dynamics, > i.e. simulate the Newtonian equations of motion for systems with hundreds to > millions of particles.""" > > toolchain = {'name': 'intel', 'version': '2015b'} > toolchainopts = {'openmp': True, 'usempi': True} > > # eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0.4.tar.gz > source_urls = [ > 'ftp://ftp.gromacs.org/pub/gromacs/', # GROMACS sources > 'http://gerrit.gromacs.org/download/', # regression tests sources > ] > > sources = [ > SOURCELOWER_TAR_GZ, > 'regressiontests-%(version)s.tar.gz', > ] > > patches = [ > 'gromacs-%(version)s_gmxManageMPI_cmake.patch', > ] > > builddependencies = [('CMake', '3.3.2')] > > dependencies = [('Boost', '1.59.0', '-Python-2.7.10')] > > # running test command line with module loaded is fine, but not from within > the EB environment > # runtest = False > > moduleclass = ‘bio' > </end easyconfig-file> > > — Many thanks for your reply, > > Franky >
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