[CP2K:5056] segfault (mostly gapw)

[Iain Bethune]

Hi Oliviero,

We haven’t used the exact same version of ifort as you (I think you have 14.0.1?), but there certainly were some issues with 14.0.0 which could result in a segfault.  These can be solved by compiling the following files with -O1 instead of -O2:

external_potential_types.F 
qs_linres_current.F

Apart from these two, everything was working in our recent tests with ifort 14.0.2.  If this doesn’t solve your problem please post your arch file and the stacktrace from your segfault (either recompile with -traceback or use the debugger), and I can have a go at recreating the error on one of our local Intel boxes.

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
Web: http://www2.epcc.ed.ac.uk/~ibethune
Tel/Fax: +44 (0)131 650 5201/6555
Mob: +44 (0)7598317015
Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ

On 11 Mar 2014, at 18:32, Teodoro Laino <teodor... at gmail.com> wrote:

> Hi Oliviero,
> 
> it depends very much on the version of the Intel compiler that you are using. Some of them, are well-known for segfaulting cp2k.
> If you have access to a recent gfortran compiler, I would rather suggest that one - or alternatively try to use a different intel compiler.
> 
> People with more experience than me with intel, can recommend to you which version is behaving better with cp2k.
> 
> Teo
> 
> p.s.: between the segfaulting regtests there are few also using hybrid ….
> 
> On 11 Mar 2014, at 19:17, Oliviero Andreussi <andr... at gmail.com> wrote:
> 
>> Dear cp2k developers, 
>> I apologize if I am asking something which has already been answered in the past, I tried searching the posts without success, I found a very similar post with no answers, which seems to suggest that my problem is not worth replying, either because too silly (most problable) or because not easily solvable. 
>> I would like to use cp2k to do AIMD simulations using hybrid functionals (is it feasible?). I downloaded cp2k version 2.5.1 and compiled it on a Linux cluster with intel compilers (composer 2013, sp1.1.106) and OpenMPI (version 1.6.5), together with libint (version 1.1.4), libxc (version 2.0.1), fftw3 (version 3.3.3). All the libraries and openmpi have been compiled with intel compilers. I am using the old versions of libint and libxc because those are the ones suggested in the installation tutorial. 
>> Compilation worked (after some fine tuninig of the libraries and includes in the Linux-x86-64-intel.popt), the regtests also worked almost fine, but a significant fraction (~200) crashed due to segfault. In particular belove I report the tests that crashed, in which there is a significant number of GAPW tests. I tend to think that there is a problem with the compilation/linking of the code/libraries, but before starting to recompile everything piece by piece, it would be very useful to have your opinions.
>> Any suggestion that would speed up the process is greatly appreciated.
>> 
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-12/H2OFe-5_75-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-12/H2OFe-5_75-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-12/H2OFe-5_75-5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-12/water_3_g3x3_fxd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-1-2/water_3_g3x3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-1-3/h2o-32-g3x3-mult.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn6.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn7.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/metadyn8.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/mtd_test0_cuthill.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/mtd_test0_cuthillslow.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/mtd_test0_hill.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/mtd_test0_hillslow.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-15/mtd_test0.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_ewald.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_PME.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_SPME_fixed.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_SPME.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-2/H2O-32_SPME_res_1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-4/H2O-32_SPME_fp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-5/H2OFe-5_75.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-5/water_tip4p.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-6/H2O-32_PME_distr.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-6/NaCl_fe.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-8/G87_2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-8/G87.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-8/G96_ei_scale.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-8/G96.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-pol/H2OandI-dangchang.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/Fist/regtest-pol/H2O-dimer-dangchang.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-all-electron/H2O-rhotot-cube.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-all-electron/H2O-xrd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-all-electron/NO2-rhotot-cube.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-epr-1/NO2-EPR-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-epr-1/NO2-EPR-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-epr-2/NO2-EPR-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-epr-2/NO2-EPR-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-epr-2/NO2-EPR-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/c8_broy_gapw_all.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/c8_pmix_gapw_all.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/CO.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/CO_xastpfh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/CO_xastphh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-1/CO_xastphh_r.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-2/C-levelshift.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-2/Li-ROKS.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-2/NO2-ROKS.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO_xastpval.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO_xastpxhh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO_xes_core0.5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-3/CO_xes_core1homo0.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/CO.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/CO_xastpxfh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/CO_xastpxfh_locall.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/Fe.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/H2O_gpw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/H2O_Onopaw_gop.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/H2O_Onopaw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw-4/Ne-BP.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/Be_GAPW.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/h2o_dist.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_localize.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_loc_list.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-all_noortho.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-gth.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapw-gth-pvh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2O-gapwxc-gth.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2S-gapw-gop.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2S-gapw-gop-ot.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2S-gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H2S-gapw-ot.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/He2-all.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/He2-all-md.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/HF_gapw_all_LB.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/H-gapw-all.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/Na_atom.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gapw/xrd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gpw-6-3/c8_pmix_gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gpw-6-4/c8_broy_gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-gpw-6-4/c8_kerker_gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hfx-periodic/h2o-respa.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-2/he2_bug_disp.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-3/no-gapw-nics.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/c2h2_list-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/ch4-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/ch4-gapw-restart-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/he-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/he-gapw-no-soft-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/no_list-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/o2-gapw-uks-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/w2_3-selected-states-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/w2_3-selected-states-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch3m-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch3p-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1-distributed.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1-replicated.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-gpw-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nonortho/graph_b111_gapw.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-3.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-4.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-5.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/Hg_rel.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/he-polar-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/nh3-issc-op-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/no-gapw-issc-1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen1.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen2.inp.out
>> TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen3.inp.out
>> 
>> 
>> -- 
>> You received this message because you are subscribed to the Google Groups "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
> 
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140311/8e256d10/attachment.htm>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140311/8e256d10/attachment.ksh>