[CP2K:5056] segfault (mostly gapw)

Oliviero Andreussi andr... at gmail.com
Tue Mar 11 22:30:04 UTC 2014
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Thanks a lot Teo! Of course I am mostly concerned with the problem because 
it affects the calculations I was interested in, I have tried to forget 
about the regtests until I realized several b3lyp ones were failing as 
well… It would be easier to use intel or pgi (does anyone has a feeling on 
how good is portland with cp2k?), but I would consider gfortran in case 
nothing work. Thanks again, at least I have a starting point.

On Tuesday, March 11, 2014 7:32:52 PM UTC+1, Teo 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 <and... at gmail.com<javascript:>> 
> 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
>
>
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