From bb17fff6cb5d3268353275b6fea7c5f276b83cc2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 28 Aug 2015 11:26:53 +0000 Subject: [PATCH] prettify TEST_FILES files svn-origin-rev: 15777 --- tests/ATOM/regtest-1/TEST_FILES | 207 +++++++++--------- tests/ATOM/regtest-2/TEST_FILES | 75 +++---- tests/ATOM/regtest-pseudo/TEST_FILES | 11 +- tests/DFTB/regtest-nonscc/TEST_FILES | 47 ++-- tests/DFTB/regtest-scc/TEST_FILES | 85 +++---- tests/FARMING/regtest-1/TEST_FILES | 19 +- tests/FE/regtest-1/TEST_FILES | 7 +- tests/FE/regtest-2/TEST_FILES | 3 +- tests/FE/regtest-3/TEST_FILES | 5 +- tests/Fist/regtest-1-1/TEST_FILES | 41 ++-- tests/Fist/regtest-1-2/TEST_FILES | 55 ++--- tests/Fist/regtest-1-3/TEST_FILES | 55 ++--- tests/Fist/regtest-1-4/TEST_FILES | 57 ++--- tests/Fist/regtest-10/TEST_FILES | 37 ++-- tests/Fist/regtest-11/TEST_FILES | 27 +-- tests/Fist/regtest-12/TEST_FILES | 103 ++++----- tests/Fist/regtest-13/TEST_FILES | 19 +- tests/Fist/regtest-14/TEST_FILES | 45 ++-- tests/Fist/regtest-15/TEST_FILES | 29 +-- tests/Fist/regtest-2/TEST_FILES | 49 +++-- tests/Fist/regtest-3/TEST_FILES | 61 +++--- tests/Fist/regtest-4/TEST_FILES | 93 ++++---- tests/Fist/regtest-5/TEST_FILES | 71 +++--- tests/Fist/regtest-6/TEST_FILES | 61 +++--- tests/Fist/regtest-7-1/TEST_FILES | 109 ++++----- tests/Fist/regtest-7-2/TEST_FILES | 119 +++++----- tests/Fist/regtest-8/TEST_FILES | 15 +- tests/Fist/regtest-9/TEST_FILES | 27 +-- tests/Fist/regtest-excl-G/TEST_FILES | 129 +++++------ tests/Fist/regtest-excl-R/TEST_FILES | 129 +++++------ tests/Fist/regtest-gauss/TEST_FILES | 51 ++--- tests/Fist/regtest-opt/TEST_FILES | 81 +++---- tests/Fist/regtest-plumed/TEST_FILES | 3 +- tests/Fist/regtest-plumed2/TEST_FILES | 3 +- tests/Fist/regtest-pol/TEST_FILES | 29 +-- tests/Fist/regtest-quip/TEST_FILES | 3 +- tests/LIBTEST/TEST_FILES | 51 ++--- tests/MC/regtest/TEST_FILES | 21 +- tests/NEB/regtest-1/TEST_FILES | 9 +- tests/NEB/regtest-2/TEST_FILES | 13 +- tests/NEB/regtest-3/TEST_FILES | 5 +- tests/NEB/regtest-4/TEST_FILES | 11 +- tests/Pimd/TEST_FILES | 27 +-- tests/QMMM/DFTB/regtest/TEST_FILES | 31 +-- tests/QMMM/QS/regtest-1/TEST_FILES | 47 ++-- tests/QMMM/QS/regtest-2-erf/TEST_FILES | 35 +-- tests/QMMM/QS/regtest-2-swave/TEST_FILES | 35 +-- tests/QMMM/QS/regtest-3/TEST_FILES | 41 ++-- tests/QMMM/QS/regtest-4/TEST_FILES | 17 +- tests/QMMM/QS/regtest-gapw/TEST_FILES | 9 +- tests/QMMM/QS/regtest-image/TEST_FILES | 9 +- tests/QMMM/SE/regtest-force-mixing/TEST_FILES | 5 +- tests/QMMM/SE/regtest/TEST_FILES | 37 ++-- tests/QMMM/SE/regtest_2/TEST_FILES | 19 +- tests/QS/TEST_FILES | 3 +- tests/QS/regtest-admm-1/TEST_FILES | 11 +- tests/QS/regtest-admm-2/TEST_FILES | 15 +- tests/QS/regtest-admm-3/TEST_FILES | 15 +- tests/QS/regtest-admm-4/TEST_FILES | 15 +- tests/QS/regtest-admm-dm/TEST_FILES | 15 +- tests/QS/regtest-admm-qps/TEST_FILES | 15 +- tests/QS/regtest-all-electron/TEST_FILES | 7 +- tests/QS/regtest-almo-1/TEST_FILES | 9 +- tests/QS/regtest-almo-2/TEST_FILES | 11 +- tests/QS/regtest-bs/TEST_FILES | 9 +- tests/QS/regtest-chi-1/TEST_FILES | 9 +- tests/QS/regtest-dft-filtermat/TEST_FILES | 5 +- tests/QS/regtest-dft-vdw-corr-1/TEST_FILES | 17 +- tests/QS/regtest-dft-vdw-corr-2/TEST_FILES | 27 +-- tests/QS/regtest-dft-vdw-corr-3/TEST_FILES | 29 +-- tests/QS/regtest-dm-ls-scf-1/TEST_FILES | 35 +-- tests/QS/regtest-dm-ls-scf-2/TEST_FILES | 33 +-- tests/QS/regtest-dm-ls-scf-3/TEST_FILES | 37 ++-- tests/QS/regtest-double-hybrid-1/TEST_FILES | 5 +- tests/QS/regtest-double-hybrid-2/TEST_FILES | 5 +- tests/QS/regtest-double-hybrid-3/TEST_FILES | 5 +- tests/QS/regtest-elpa/TEST_FILES | 3 +- tests/QS/regtest-epr-1/TEST_FILES | 9 +- tests/QS/regtest-epr-2/TEST_FILES | 7 +- tests/QS/regtest-gapw-1/TEST_FILES | 25 ++- tests/QS/regtest-gapw-2/TEST_FILES | 11 +- tests/QS/regtest-gapw-3/TEST_FILES | 13 +- tests/QS/regtest-gapw-4/TEST_FILES | 35 +-- tests/QS/regtest-gapw/TEST_FILES | 47 ++-- tests/QS/regtest-gpw-1/TEST_FILES | 93 ++++---- tests/QS/regtest-gpw-2-1/TEST_FILES | 15 +- tests/QS/regtest-gpw-2-2/TEST_FILES | 27 +-- tests/QS/regtest-gpw-2-3/TEST_FILES | 27 +-- tests/QS/regtest-gpw-3/TEST_FILES | 83 +++---- tests/QS/regtest-gpw-4/TEST_FILES | 91 ++++---- tests/QS/regtest-gpw-5/TEST_FILES | 27 +-- tests/QS/regtest-gpw-6-2/TEST_FILES | 15 +- tests/QS/regtest-gpw-6-3/TEST_FILES | 15 +- tests/QS/regtest-gpw-6-4/TEST_FILES | 15 +- tests/QS/regtest-gpw-7/TEST_FILES | 15 +- tests/QS/regtest-gpw-8/TEST_FILES | 27 +-- tests/QS/regtest-gw/TEST_FILES | 5 +- tests/QS/regtest-hfx-periodic/TEST_FILES | 19 +- tests/QS/regtest-hfx-stress/TEST_FILES | 9 +- tests/QS/regtest-hfx-wfn-fitting/TEST_FILES | 13 +- tests/QS/regtest-hfx/TEST_FILES | 33 +-- tests/QS/regtest-hirshfeld/TEST_FILES | 37 ++-- tests/QS/regtest-hole-funct/TEST_FILES | 21 +- tests/QS/regtest-hybrid-1/TEST_FILES | 9 +- tests/QS/regtest-hybrid-2/TEST_FILES | 15 +- tests/QS/regtest-hybrid-3/TEST_FILES | 15 +- tests/QS/regtest-hybrid-4/TEST_FILES | 19 +- tests/QS/regtest-kg/TEST_FILES | 31 +-- tests/QS/regtest-kp-1/TEST_FILES | 13 +- tests/QS/regtest-libxc/TEST_FILES | 19 +- tests/QS/regtest-linearscaling/TEST_FILES | 7 +- tests/QS/regtest-lrigpw/TEST_FILES | 19 +- tests/QS/regtest-ls-rtp/TEST_FILES | 25 ++- tests/QS/regtest-lsroks/TEST_FILES | 3 +- tests/QS/regtest-md-extrap/TEST_FILES | 41 ++-- tests/QS/regtest-md-lgvregion/TEST_FILES | 9 +- tests/QS/regtest-meta/TEST_FILES | 3 +- tests/QS/regtest-mp2-1/TEST_FILES | 5 +- tests/QS/regtest-mp2-2/TEST_FILES | 5 +- tests/QS/regtest-mp2-3/TEST_FILES | 5 +- tests/QS/regtest-mp2-4/TEST_FILES | 5 +- tests/QS/regtest-mp2-grad/TEST_FILES | 7 +- tests/QS/regtest-mp2-stress/TEST_FILES | 5 +- tests/QS/regtest-nmr-1/TEST_FILES | 31 +-- tests/QS/regtest-nmr-2/TEST_FILES | 5 +- tests/QS/regtest-nmr-3/TEST_FILES | 7 +- tests/QS/regtest-nmr-4/TEST_FILES | 27 +-- tests/QS/regtest-nmr-5/TEST_FILES | 13 +- tests/QS/regtest-nmr-6/TEST_FILES | 45 ++-- tests/QS/regtest-nmr-uks-1/TEST_FILES | 25 ++- tests/QS/regtest-nonortho/TEST_FILES | 15 +- tests/QS/regtest-optbas/TEST_FILES | 5 +- tests/QS/regtest-ot-1/TEST_FILES | 77 +++---- tests/QS/regtest-ot-2/TEST_FILES | 63 +++--- tests/QS/regtest-ot-refine-2/TEST_FILES | 49 +++-- tests/QS/regtest-ot-refine-3/TEST_FILES | 25 ++- tests/QS/regtest-ot-refine/TEST_FILES | 19 +- tests/QS/regtest-ot/TEST_FILES | 63 +++--- tests/QS/regtest-p-efield/TEST_FILES | 27 +-- tests/QS/regtest-pexsi/TEST_FILES | 9 +- tests/QS/regtest-plus_u/TEST_FILES | 33 +-- tests/QS/regtest-polar/TEST_FILES | 5 +- tests/QS/regtest-properties/resp/TEST_FILES | 7 +- tests/QS/regtest-ps-implicit-1-1/TEST_FILES | 9 +- tests/QS/regtest-ps-implicit-1-2/TEST_FILES | 9 +- tests/QS/regtest-ps-implicit-1-3/TEST_FILES | 9 +- tests/QS/regtest-ps-implicit-2-1/TEST_FILES | 9 +- tests/QS/regtest-ps-implicit-2-2/TEST_FILES | 7 +- tests/QS/regtest-ps-implicit-2-3/TEST_FILES | 5 +- tests/QS/regtest-rel/TEST_FILES | 13 +- tests/QS/regtest-ri-laplace-mp2/TEST_FILES | 5 +- tests/QS/regtest-ri-mp2/TEST_FILES | 11 +- tests/QS/regtest-ri-rpa/TEST_FILES | 15 +- tests/QS/regtest-rma/TEST_FILES | 11 +- tests/QS/regtest-rtp-1/TEST_FILES | 13 +- tests/QS/regtest-rtp-2/TEST_FILES | 27 +-- tests/QS/regtest-rtp-3/TEST_FILES | 27 +-- tests/QS/regtest-sccs-1/TEST_FILES | 5 +- tests/QS/regtest-sccs-2/TEST_FILES | 3 +- tests/QS/regtest-sccs-3/TEST_FILES | 5 +- tests/QS/regtest-slab/TEST_FILES | 11 +- tests/QS/regtest-sparsity/TEST_FILES | 13 +- tests/QS/regtest-spin-spin-1/TEST_FILES | 13 +- tests/QS/regtest-stress/TEST_FILES | 11 +- tests/QS/regtest-sym-1/TEST_FILES | 119 +++++----- tests/QS/regtest-sym-2/TEST_FILES | 131 +++++------ tests/QS/regtest-sym-3/TEST_FILES | 133 +++++------ tests/QS/regtest-sym-4/TEST_FILES | 131 +++++------ tests/QS/regtest-sym-5/TEST_FILES | 133 +++++------ tests/QS/regtest-tddfpt/TEST_FILES | 23 +- tests/QS/regtest-xc/TEST_FILES | 33 +-- tests/SCPTB/regtest-1/TEST_FILES | 29 +-- tests/SE/regtest-2/TEST_FILES | 115 +++++----- tests/SE/regtest-3-1/TEST_FILES | 11 +- tests/SE/regtest-3-2/TEST_FILES | 19 +- tests/SE/regtest-3-3/TEST_FILES | 13 +- tests/SE/regtest-3-4/TEST_FILES | 15 +- tests/SE/regtest-4/TEST_FILES | 21 +- tests/SE/regtest/TEST_FILES | 79 +++---- tests/SWARM/regtest-glbopt-1/TEST_FILES | 7 +- tests/TAMC/regtest/TEST_FILES | 3 +- tests/TMC/regtest/TEST_FILES | 25 ++- tests/TMC/regtest_ana_on_the_fly/TEST_FILES | 17 +- tests/TMC/regtest_ana_post_proc/TEST_FILES | 19 +- tests/optimize_input/regtest-1/TEST_FILES | 9 +- tools/regtesting/prettify_TEST_FILES.py | 49 +++++ 186 files changed, 2930 insertions(+), 2696 deletions(-) create mode 100755 tools/regtesting/prettify_TEST_FILES.py diff --git a/tests/ATOM/regtest-1/TEST_FILES b/tests/ATOM/regtest-1/TEST_FILES index 5422161d0b..f889e0f1f1 100644 --- a/tests/ATOM/regtest-1/TEST_FILES +++ b/tests/ATOM/regtest-1/TEST_FILES @@ -3,106 +3,107 @@ # e.g. # 35 1e-12 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests ATOMIC code -Ac.inp 35 1e-12 -24338.791030114236 -Ag.inp 35 1e-12 -5315.691187428922 -Al.inp 35 1e-12 -242.815232497784 -Am.inp 35 1e-12 -30427.792798442733 -Ar.inp 35 1e-12 -526.694446799817 -As.inp 35 1e-12 -2260.822276847683 -At.inp 35 1e-12 -21838.167125322823 -Au.inp 35 1e-12 -19017.203789898376 -Ba.inp 35 1e-12 -8135.267022793152 -Be.inp 35 1e-12 -12.028666750855 -Bi.inp 35 1e-12 -21538.492034720552 -B.inp 35 4e-12 -24.642946499106 -Bk.inp 35 1e-12 -29092.102935137129 -Br.inp 35 1e-12 -2573.230344502089 -Ca.inp 35 1e-12 -36.624348718726 -Cd.inp 35 1e-12 -4755.162250522530 -Ce.inp 35 1e-12 -7580.953295739660 -Cf.inp 35 1e-12 -32945.088998311236 -C.inp 35 1e-12 -37.800453482378 -Cl.inp 35 1e-12 -12.014421996940 -Cm.inp 35 1e-12 -32145.587504856194 -Co.inp 35 1e-12 -1380.064008932941 -Cr.inp 35 1e-12 -1048.280115347609 -Cs.inp 35 1e-12 -7783.852858867027 -Cu.inp 35 1e-12 -1664.363882422079 -Dy.inp 35 1e-12 -12505.237590710038 -Er.inp 35 1e-12 -13458.562631209224 -Es.inp 35 1e-12 -29422.852775270741 -Eu.inp 35 1e-12 -11103.332486243093 -Fe.inp 35 1e-12 -1271.081732376030 -F.inp 35 1e-12 -24.155930244393 -Fm.inp 35 1e-12 -31274.345815344659 -Fr.inp 35 1e-12 -24256.533496930944 -Ga.inp 35 1e-12 -141.305136524845 -Gd.inp 35 1e-12 -10382.687670791604 -Ge.inp 35 1e-12 -2076.605271023545 -He.inp 35 1e-12 -2.855160426154 -Hf.inp 35 1e-12 -14315.157855084748 -Hg.inp 35 1e-12 -18489.969415112271 -H.inp 35 1e-12 -0.457648648451 -Ho.inp 35 1e-12 -12061.463640656326 -I.inp 35 1e-12 -6277.337937891358 -In.inp 35 1e-12 -5742.002592064516 -Ir.inp 35 1e-12 -16809.392853649279 -K.inp 35 1e-12 -599.894767798057 -Kr.inp 35 1e-12 -1202.238539503363 -La.inp 35 1e-12 -8907.178393448085 -Li.inp 35 1e-12 -7.448964316275 -Lr.inp 35 1e-12 -33560.761446558608 -Lu.inp 35 1e-12 -13847.754838320039 -Md.inp 35 1e-12 -32034.920390459069 -Mg.inp 35 1e-12 -199.838235999813 -Mn.inp 35 1e-12 -1148.426745992361 -Mo.inp 35 1e-12 -7.280764062212 -Na.inp 35 1e-12 -162.164361900047 -Nb.inp 35 1e-12 -3788.706944734586 -Nd.inp 35 1e-12 -9285.360557295497 -Ne.inp 35 1e-12 -128.784840363444 -Ni.inp 35 1e-12 -1507.584369129009 -N.inp 35 1e-12 -54.324392743876 -No.inp 35 1e-12 -32781.062987846963 -Np.inp 35 1e-12 -26324.227023421838 -O.inp 35 1e-12 -74.916452218172 -Os.inp 35 1e-12 -16293.593724177257 -Pa.inp 35 1e-12 -25009.637613820174 -Pb.inp 35 1e-12 -19523.620036653581 -Pd.inp 35 1e-12 -4937.941493761939 -P.inp 35 1e-12 -341.025422074612 -Pm.inp 35 1e-12 -9651.249736044852 -Po.inp 35 1e-12 -20670.502303047491 -Pr.inp 35 1e-12 -8895.969300207891 -Pt.inp 35 1e-12 -16995.855824396451 -Pu.inp 35 1e-12 -27028.459891878771 -Ra.inp 35 1e-12 -14723.104398983784 -Rb.inp 35 1e-12 -2936.319637163677 -Re.inp 35 1e-12 -15779.783125021524 -Rh.inp 35 1e-12 -4682.991529519688 -Rn.inp 35 1e-12 -21819.776384259414 -Ru.inp 35 1e-12 -4438.882360361475 -Sb.inp 35 1e-12 -6310.230407621436 -Sc.inp 35 1e-12 -758.665287388325 -Se.inp 35 1e-12 -2401.120959563841 -Si.inp 35 1e-12 -289.360567005378 -S.inp 35 1e-12 -398.093297681921 -Sm.inp 35 1e-12 -10038.122558654788 -Sn.inp 35 1e-12 -6019.814831869649 -Sr.inp 35 1e-12 -3129.388218546485 -Ta.inp 35 1e-12 -14795.474901677364 -Tb.inp 35 1e-12 -11229.649115708382 -Tc.inp 35 1e-12 -4206.714144398905 -Te.inp 35 1e-12 -6614.277191170443 -Th.inp 35 1e-12 -24362.665311390039 -Ti.inp 35 1e-12 -849.069869775765 -Tl.inp 35 1e-12 -18964.980392422782 -Tm.inp 35 1e-12 -12943.673231341332 -U.inp 35 1e-12 -25598.130377186080 -V.inp 35 1e-12 -941.660675122609 -W.inp 35 1e-12 -15283.018032218348 -Xe.inp 35 1e-12 -5307.534782330825 -Yb.inp 35 1e-12 -13395.794054369167 -Y.inp 35 1e-12 -3333.557345854181 -Zn.inp 35 1e-12 -1699.535304184783 -Zr.inp 35 1e-12 -3536.662607697585 +Ac.inp 35 1e-12 -24338.791030114236 +Ag.inp 35 1e-12 -5315.691187428922 +Al.inp 35 1e-12 -242.815232497784 +Am.inp 35 1e-12 -30427.792798442733 +Ar.inp 35 1e-12 -526.694446799817 +As.inp 35 1e-12 -2260.822276847683 +At.inp 35 1e-12 -21838.167125322823 +Au.inp 35 1e-12 -19017.203789898376 +Ba.inp 35 1e-12 -8135.267022793152 +Be.inp 35 1e-12 -12.028666750855 +Bi.inp 35 1e-12 -21538.492034720552 +B.inp 35 4e-12 -24.642946499106 +Bk.inp 35 1e-12 -29092.102935137129 +Br.inp 35 1e-12 -2573.230344502089 +Ca.inp 35 1e-12 -36.624348718726 +Cd.inp 35 1e-12 -4755.162250522530 +Ce.inp 35 1e-12 -7580.953295739660 +Cf.inp 35 1e-12 -32945.088998311236 +C.inp 35 1e-12 -37.800453482378 +Cl.inp 35 1e-12 -12.014421996940 +Cm.inp 35 1e-12 -32145.587504856194 +Co.inp 35 1e-12 -1380.064008932941 +Cr.inp 35 1e-12 -1048.280115347609 +Cs.inp 35 1e-12 -7783.852858867027 +Cu.inp 35 1e-12 -1664.363882422079 +Dy.inp 35 1e-12 -12505.237590710038 +Er.inp 35 1e-12 -13458.562631209224 +Es.inp 35 1e-12 -29422.852775270741 +Eu.inp 35 1e-12 -11103.332486243093 +Fe.inp 35 1e-12 -1271.081732376030 +F.inp 35 1e-12 -24.155930244393 +Fm.inp 35 1e-12 -31274.345815344659 +Fr.inp 35 1e-12 -24256.533496930944 +Ga.inp 35 1e-12 -141.305136524845 +Gd.inp 35 1e-12 -10382.687670791604 +Ge.inp 35 1e-12 -2076.605271023545 +He.inp 35 1e-12 -2.855160426154 +Hf.inp 35 1e-12 -14315.157855084748 +Hg.inp 35 1e-12 -18489.969415112271 +H.inp 35 1e-12 -0.457648648451 +Ho.inp 35 1e-12 -12061.463640656326 +I.inp 35 1e-12 -6277.337937891358 +In.inp 35 1e-12 -5742.002592064516 +Ir.inp 35 1e-12 -16809.392853649279 +K.inp 35 1e-12 -599.894767798057 +Kr.inp 35 1e-12 -1202.238539503363 +La.inp 35 1e-12 -8907.178393448085 +Li.inp 35 1e-12 -7.448964316275 +Lr.inp 35 1e-12 -33560.761446558608 +Lu.inp 35 1e-12 -13847.754838320039 +Md.inp 35 1e-12 -32034.920390459069 +Mg.inp 35 1e-12 -199.838235999813 +Mn.inp 35 1e-12 -1148.426745992361 +Mo.inp 35 1e-12 -7.280764062212 +Na.inp 35 1e-12 -162.164361900047 +Nb.inp 35 1e-12 -3788.706944734586 +Nd.inp 35 1e-12 -9285.360557295497 +Ne.inp 35 1e-12 -128.784840363444 +Ni.inp 35 1e-12 -1507.584369129009 +N.inp 35 1e-12 -54.324392743876 +No.inp 35 1e-12 -32781.062987846963 +Np.inp 35 1e-12 -26324.227023421838 +O.inp 35 1e-12 -74.916452218172 +Os.inp 35 1e-12 -16293.593724177257 +Pa.inp 35 1e-12 -25009.637613820174 +Pb.inp 35 1e-12 -19523.620036653581 +Pd.inp 35 1e-12 -4937.941493761939 +P.inp 35 1e-12 -341.025422074612 +Pm.inp 35 1e-12 -9651.249736044852 +Po.inp 35 1e-12 -20670.502303047491 +Pr.inp 35 1e-12 -8895.969300207891 +Pt.inp 35 1e-12 -16995.855824396451 +Pu.inp 35 1e-12 -27028.459891878771 +Ra.inp 35 1e-12 -14723.104398983784 +Rb.inp 35 1e-12 -2936.319637163677 +Re.inp 35 1e-12 -15779.783125021524 +Rh.inp 35 1e-12 -4682.991529519688 +Rn.inp 35 1e-12 -21819.776384259414 +Ru.inp 35 1e-12 -4438.882360361475 +Sb.inp 35 1e-12 -6310.230407621436 +Sc.inp 35 1e-12 -758.665287388325 +Se.inp 35 1e-12 -2401.120959563841 +Si.inp 35 1e-12 -289.360567005378 +S.inp 35 1e-12 -398.093297681921 +Sm.inp 35 1e-12 -10038.122558654788 +Sn.inp 35 1e-12 -6019.814831869649 +Sr.inp 35 1e-12 -3129.388218546485 +Ta.inp 35 1e-12 -14795.474901677364 +Tb.inp 35 1e-12 -11229.649115708382 +Tc.inp 35 1e-12 -4206.714144398905 +Te.inp 35 1e-12 -6614.277191170443 +Th.inp 35 1e-12 -24362.665311390039 +Ti.inp 35 1e-12 -849.069869775765 +Tl.inp 35 1e-12 -18964.980392422782 +Tm.inp 35 1e-12 -12943.673231341332 +U.inp 35 1e-12 -25598.130377186080 +V.inp 35 1e-12 -941.660675122609 +W.inp 35 1e-12 -15283.018032218348 +Xe.inp 35 1e-12 -5307.534782330825 +Yb.inp 35 1e-12 -13395.794054369167 +Y.inp 35 1e-12 -3333.557345854181 +Zn.inp 35 1e-12 -1699.535304184783 +Zr.inp 35 1e-12 -3536.662607697585 +#EOF diff --git a/tests/ATOM/regtest-2/TEST_FILES b/tests/ATOM/regtest-2/TEST_FILES index 89cd064dbc..82f006e803 100644 --- a/tests/ATOM/regtest-2/TEST_FILES +++ b/tests/ATOM/regtest-2/TEST_FILES @@ -4,43 +4,44 @@ # e.g. # 46 compares final value of Powell optimization # for details see cp2k/tools/do_regtest # tests ATOMIC code LSD version -H.inp 35 1e-12 -0.499999999830 -He_1.inp 35 1e-12 -1.399307796698 -He_2.inp 35 1e-12 -1.336212351224 -He_3.inp 35 1e-12 -1.416270865184 -He_4.inp 35 1e-12 -1.344280962964 -He_5.inp 35 1e-12 -1.408879880895 -F_1.inp 35 1e-12 -24.171954774816 -F_2.inp 35 1e-12 -24.171954774816 -F_3.inp 35 1e-12 -24.171954774816 -F_4.inp 35 1e-12 -23.517790822114 -F_5.inp 35 1e-12 -23.437623684262 -U.inp 35 1e-12 -25598.253318868672 -Ru.inp 46 1e-12 -15.9518066199 -Ru_basis.inp 35 1e-12 -15.951806619855 -Ru_conf.inp 46 1e-12 -15.9897774741 +H.inp 35 1e-12 -0.499999999830 +He_1.inp 35 1e-12 -1.399307796698 +He_2.inp 35 1e-12 -1.336212351224 +He_3.inp 35 1e-12 -1.416270865184 +He_4.inp 35 1e-12 -1.344280962964 +He_5.inp 35 1e-12 -1.408879880895 +F_1.inp 35 1e-12 -24.171954774816 +F_2.inp 35 1e-12 -24.171954774816 +F_3.inp 35 1e-12 -24.171954774816 +F_4.inp 35 1e-12 -23.517790822114 +F_5.inp 35 1e-12 -23.437623684262 +U.inp 35 1e-12 -25598.253318868672 +Ru.inp 46 1e-12 -15.9518066199 +Ru_basis.inp 35 1e-12 -15.951806619855 +Ru_conf.inp 46 1e-12 -15.9897774741 # -atom_1.inp 35 1e-12 -0.462506882641 -atom_2.inp 35 1e-12 -0.356859139125 -atom_3.inp 35 1e-12 -0.462506882641 -atom_4.inp 35 1e-12 -0.146531730136 -atom_5.inp 35 1e-12 -0.462506882641 -atom_c1.inp 35 1e-12 -0.460470116001 -atom_c2.inp 35 1e-12 -0.348633649362 -atom_c3.inp 35 1e-12 -0.460470116001 -atom_c4.inp 35 1e-12 -0.038182392054 -atom_c5.inp 35 1e-12 -0.460470116001 +atom_1.inp 35 1e-12 -0.462506882641 +atom_2.inp 35 1e-12 -0.356859139125 +atom_3.inp 35 1e-12 -0.462506882641 +atom_4.inp 35 1e-12 -0.146531730136 +atom_5.inp 35 1e-12 -0.462506882641 +atom_c1.inp 35 1e-12 -0.460470116001 +atom_c2.inp 35 1e-12 -0.348633649362 +atom_c3.inp 35 1e-12 -0.460470116001 +atom_c4.inp 35 1e-12 -0.038182392054 +atom_c5.inp 35 1e-12 -0.460470116001 # -slater_0.inp 35 1e-12 -2.847630187388 -slater_1.inp 35 1e-12 -526.292493965897 -slater_2.inp 35 7e-13 -24.243036046113001 -slater_3.inp 35 1e-12 -2.838751324071 -slater_4.inp 35 1e-12 8.063992740899 -slater_5.inp 46 1e-12 0.0022120170 -slater_6.inp 46 4e-10 26.952035451699999 -slater_7.inp 46 1e-12 -2.8616551247 -slater_8.inp 46 1e-12 -0.1875976021 -slater_9.inp 46 1e-12 -525.7615443522 -slater_10.inp 35 1e-12 -2.841058209720 +slater_0.inp 35 1e-12 -2.847630187388 +slater_1.inp 35 1e-12 -526.292493965897 +slater_2.inp 35 7e-13 -24.243036046113001 +slater_3.inp 35 1e-12 -2.838751324071 +slater_4.inp 35 1e-12 8.063992740899 +slater_5.inp 46 1e-12 0.0022120170 +slater_6.inp 46 4e-10 26.952035451699999 +slater_7.inp 46 1e-12 -2.8616551247 +slater_8.inp 46 1e-12 -0.1875976021 +slater_9.inp 46 1e-12 -525.7615443522 +slater_10.inp 35 1e-12 -2.841058209720 # -Hg.inp 35 1e-12 -19602.261685089714 +Hg.inp 35 1e-12 -19602.261685089714 +#EOF diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES index d0220d9e08..d466e9345e 100644 --- a/tests/ATOM/regtest-pseudo/TEST_FILES +++ b/tests/ATOM/regtest-pseudo/TEST_FILES @@ -1,5 +1,6 @@ -C-HF-q4.inp 56 1.e-12 0.0000000340 -H-B3LYP-q1.inp 56 1.e-12 0.0000002103 -O-B97-q6.inp 56 1.e-12 0.0000000028 -O-PBE0-q6.inp 56 1e-06 0.0001529 -O_KG.inp 61 5e-04 0.003062415379 +C-HF-q4.inp 56 1.e-12 0.0000000340 +H-B3LYP-q1.inp 56 1.e-12 0.0000002103 +O-B97-q6.inp 56 1.e-12 0.0000000028 +O-PBE0-q6.inp 56 1e-06 0.0001529 +O_KG.inp 61 5e-04 0.003062415379 +#EOF diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES index ce27dd7e39..b9f8d3d1cc 100644 --- a/tests/DFTB/regtest-nonscc/TEST_FILES +++ b/tests/DFTB/regtest-nonscc/TEST_FILES @@ -1,28 +1,29 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -ch2o-1.inp 1 1.0E-14 -5.82072731467941 -ch2o-2.inp 1 1.0E-14 -5.82159061359821 -ch2o-3.inp 1 1.0E-14 -5.81373413468792 -ch2o-r.inp 1 1.0E-14 -5.81373413468792 -h2-1.inp 1 1.0E-14 -0.70875565358819 -h2-2.inp 1 1.0E-14 -0.70875565358819 -h2-3.inp 1 1.0E-14 -0.70875565358819 -h2-4.inp 1 3e-14 -0.71042952969308004 -h2o-32_1.inp 1 1.0E-14 -131.08636569540289 -h2o-32_2.inp 1 1.0E-14 -131.07999322329658 -h2o-32_3.inp 1 1.0E-14 -131.07520539767836 -h2o-32_4.inp 1 1.0E-14 -131.07520539722631 -MoS.inp 1 1.0E-14 -2.99616182900092 -n2.inp 1 1.0E-14 -4.86560729572791 -s2.inp 1 1.0E-14 -4.83731808711857 +ch2o-1.inp 1 1.0E-14 -5.82072731467941 +ch2o-2.inp 1 1.0E-14 -5.82159061359821 +ch2o-3.inp 1 1.0E-14 -5.81373413468792 +ch2o-r.inp 1 1.0E-14 -5.81373413468792 +h2-1.inp 1 1.0E-14 -0.70875565358819 +h2-2.inp 1 1.0E-14 -0.70875565358819 +h2-3.inp 1 1.0E-14 -0.70875565358819 +h2-4.inp 1 3e-14 -0.71042952969308004 +h2o-32_1.inp 1 1.0E-14 -131.08636569540289 +h2o-32_2.inp 1 1.0E-14 -131.07999322329658 +h2o-32_3.inp 1 1.0E-14 -131.07520539767836 +h2o-32_4.inp 1 1.0E-14 -131.07520539722631 +MoS.inp 1 1.0E-14 -2.99616182900092 +n2.inp 1 1.0E-14 -4.86560729572791 +s2.inp 1 1.0E-14 -4.83731808711857 # atomic properties -ch2o_atprop.inp 1 1.0E-14 -5.81281420275335 -MoS_atprop.inp 1 1.0E-14 -2.99616182900092 -h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289 -# -co2_1.inp 1 1.0E-14 -8.55586246566686 -co2_2.inp 1 1.0E-14 -8.55586246566686 +ch2o_atprop.inp 1 1.0E-14 -5.81281420275335 +MoS_atprop.inp 1 1.0E-14 -2.99616182900092 +h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289 # -si_kp1.inp 1 1.0E-13 -10.063582034753917 -si_kp2.inp 0 +co2_1.inp 1 1.0E-14 -8.55586246566686 +co2_2.inp 1 1.0E-14 -8.55586246566686 +# +si_kp1.inp 1 1.0E-13 -10.063582034753917 +si_kp2.inp 0 +#EOF diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index fde413ec7c..64be976078 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -1,57 +1,58 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -ch2o-1.inp 1 1.0E-14 -5.76250962732554 +ch2o-1.inp 1 1.0E-14 -5.76250962732554 # not yet implemented # isolated system.. -ch2o-2.inp 1 1.0E-14 -5.75087368892706 -ch2o-3.inp 1 1.0E-14 -5.75463060809440 -H+.inp 1 1.0E-14 0.23499952947293 -ch2o-4.inp 1 3e-14 -5.75087369849484 -ch2o-5.inp 1 6e-14 -5.75463063389089 -ch2o.inp 1 1.0E-14 -5.75087391751536 -ch2o-r.inp 1 1.0E-14 -5.75087391754637 -ch2o-p.inp 1 1.0E-14 -5.75087391754637 -co.inp 1 1.0E-14 -5.04980895105760 -h2o-1.inp 1 1.0E-14 -130.55615201450678 -h2o-2.inp 1 1.0E-14 -130.54584722120117 -h2o-3.inp 1 1.0E-14 -130.53037829229433 -h2o-4.inp 1 1.0E-14 -130.55615287555833 -h2o.inp 1 1.0E-14 -130.41283728026696 -h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558 -ch2o-ot1.inp 1 2e-14 -5.7581776065727297 -ch2o-ot2.inp 1 1.0E-14 -5.60300975790435 -ch2o-ot3.inp 1 1.0E-14 -5.74238713882779 -ch2o-ot4.inp 1 1.0E-14 -5.71482283252281 -ch2o-ot6.inp 1 1.0E-14 -5.72519022607777 +ch2o-2.inp 1 1.0E-14 -5.75087368892706 +ch2o-3.inp 1 1.0E-14 -5.75463060809440 +H+.inp 1 1.0E-14 0.23499952947293 +ch2o-4.inp 1 3e-14 -5.75087369849484 +ch2o-5.inp 1 6e-14 -5.75463063389089 +ch2o.inp 1 1.0E-14 -5.75087391751536 +ch2o-r.inp 1 1.0E-14 -5.75087391754637 +ch2o-p.inp 1 1.0E-14 -5.75087391754637 +co.inp 1 1.0E-14 -5.04980895105760 +h2o-1.inp 1 1.0E-14 -130.55615201450678 +h2o-2.inp 1 1.0E-14 -130.54584722120117 +h2o-3.inp 1 1.0E-14 -130.53037829229433 +h2o-4.inp 1 1.0E-14 -130.55615287555833 +h2o.inp 1 1.0E-14 -130.41283728026696 +h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558 +ch2o-ot1.inp 1 2e-14 -5.7581776065727297 +ch2o-ot2.inp 1 1.0E-14 -5.60300975790435 +ch2o-ot3.inp 1 1.0E-14 -5.74238713882779 +ch2o-ot4.inp 1 1.0E-14 -5.71482283252281 +ch2o-ot6.inp 1 1.0E-14 -5.72519022607777 # bug fix for neighborlists -h2o-5.inp 1 1.0E-14 -130.55615201450678 +h2o-5.inp 1 1.0E-14 -130.55615201450678 # first check for LSD -test-lsd.inp 1 4e-14 -5.75878702495205 +test-lsd.inp 1 4e-14 -5.75878702495205 # atomic properties -fa_atprop.inp 1 1.0E-14 -5.75463073188988 -fa2_atprop.inp 1 1.0E-14 -5.75087391754637 -h2o_atprop.inp 1 1.0E-14 -130.55524725908725 +fa_atprop.inp 1 1.0E-14 -5.75463073188988 +fa2_atprop.inp 1 1.0E-14 -5.75087391754637 +h2o_atprop.inp 1 1.0E-14 -130.55524725908725 # MD properties -h2o_md.inp 1 1.0E-14 -130.43412437998944 +h2o_md.inp 1 1.0E-14 -130.43412437998944 # Ehrenfest and RTP -h2o_emd.inp 1 1.0E-14 -4.0652275957 -h2o_rtp.inp 1 1.0E-14 -4.0655286107 -c2h2_emd_mix.inp 1 5e-11 -3.9158445002 +h2o_emd.inp 1 1.0E-14 -4.0652275957 +h2o_rtp.inp 1 1.0E-14 -4.0655286107 +c2h2_emd_mix.inp 1 5e-11 -3.9158445002 # HB correction parameter -h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558 -h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958 +h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558 +h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958 # Dispersion -h2o_disp1.inp 1 1.0E-14 -130.41283728026696 -h2o_disp2.inp 1 1.0E-14 -130.75741209724970 -h2o_disp3.inp 1 1.0E-14 -130.76472793745498 +h2o_disp1.inp 1 1.0E-14 -130.41283728026696 +h2o_disp2.inp 1 1.0E-14 -130.75741209724970 +h2o_disp3.inp 1 1.0E-14 -130.76472793745498 # DFTB3 -h2o-6.inp 1 1.0E-14 -131.25213795632621 -h2o-7.inp 1 1.0E-14 -131.26425805025826 +h2o-6.inp 1 1.0E-14 -131.25213795632621 +h2o-7.inp 1 1.0E-14 -131.26425805025826 # Properties stress -h2o-atprop1.inp 1 1.0E-14 -130.77689031535715 -h2o-atprop2.inp 1 1.0E-14 -131.67997131801212 -h2o-atprop3.inp 1 1.0E-14 -131.33363546896408 +h2o-atprop1.inp 1 1.0E-14 -130.77689031535715 +h2o-atprop2.inp 1 1.0E-14 -131.67997131801212 +h2o-atprop3.inp 1 1.0E-14 -131.33363546896408 # -c_kp1.inp 1 1.0E-14 -13.76936383448730 -c_kp2.inp 1 1.0E-14 -13.76818484135228 +c_kp1.inp 1 1.0E-14 -13.76936383448730 +c_kp2.inp 1 1.0E-14 -13.76818484135228 +#EOF diff --git a/tests/FARMING/regtest-1/TEST_FILES b/tests/FARMING/regtest-1/TEST_FILES index 042223666d..dd0725adc2 100644 --- a/tests/FARMING/regtest-1/TEST_FILES +++ b/tests/FARMING/regtest-1/TEST_FILES @@ -3,12 +3,13 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -farming-1.inp 0 -farming-2.inp 0 -farming-3.inp 0 -farming-4.inp 0 -farming-5.inp 0 -farming-6.inp 0 -farming-7.inp 0 -farming-8.inp 0 -farming-9.inp 0 +farming-1.inp 0 +farming-2.inp 0 +farming-3.inp 0 +farming-4.inp 0 +farming-5.inp 0 +farming-6.inp 0 +farming-7.inp 0 +farming-8.inp 0 +farming-9.inp 0 +#EOF diff --git a/tests/FE/regtest-1/TEST_FILES b/tests/FE/regtest-1/TEST_FILES index 2ecb990c5b..c85acde3b9 100644 --- a/tests/FE/regtest-1/TEST_FILES +++ b/tests/FE/regtest-1/TEST_FILES @@ -4,6 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.736767743388E+01 -Solv_alch_chng_dist.inp 2 1.0E-14 -0.736767743388E+01 -Solv_alch_chng_simpl.inp 2 1.0E-14 -0.736767743388E+01 +Solv_alch_chng.inp 2 1.0E-14 -0.736767743388E+01 +Solv_alch_chng_dist.inp 2 1.0E-14 -0.736767743388E+01 +Solv_alch_chng_simpl.inp 2 1.0E-14 -0.736767743388E+01 +#EOF diff --git a/tests/FE/regtest-2/TEST_FILES b/tests/FE/regtest-2/TEST_FILES index 99032290f3..9d3ff76ffa 100644 --- a/tests/FE/regtest-2/TEST_FILES +++ b/tests/FE/regtest-2/TEST_FILES @@ -4,4 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.732003926645E+01 +Solv_alch_chng.inp 2 1.0E-14 -0.732003926645E+01 +#EOF diff --git a/tests/FE/regtest-3/TEST_FILES b/tests/FE/regtest-3/TEST_FILES index 4f8671ec8e..760b5b3c13 100644 --- a/tests/FE/regtest-3/TEST_FILES +++ b/tests/FE/regtest-3/TEST_FILES @@ -4,5 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 1.0E-14 -0.729721409708E+01 -Solv_alch_chng_res.inp 2 1.0E-14 -0.714137181196E+01 +Solv_alch_chng.inp 2 1.0E-14 -0.729721409708E+01 +Solv_alch_chng_res.inp 2 1.0E-14 -0.714137181196E+01 +#EOF diff --git a/tests/Fist/regtest-1-1/TEST_FILES b/tests/Fist/regtest-1-1/TEST_FILES index 1219c537f1..d3b3fa59ae 100644 --- a/tests/Fist/regtest-1-1/TEST_FILES +++ b/tests/Fist/regtest-1-1/TEST_FILES @@ -5,27 +5,28 @@ # for details see cp2k/tools/do_regtest # # EIP -Si_1000.inp 2 1.0E-14 -0.170183162315E+03 +Si_1000.inp 2 1.0E-14 -0.170183162315E+03 # CHARMM INTRA Forces Test -pot_input.inp 2 1.0E-14 0.427871243040E-01 -pot_bond.inp 2 1.0E-14 0.183201063777E-01 -pot_bend.inp 2 1.0E-14 0.639901811696E-02 -pot_ub.inp 2 1.0E-14 0.0029592597340700002 -pot_tor.inp 2 1.0E-14 0.118778830725E-01 -pot_onfo.inp 2 1.0E-14 -1.35101556757e-05 -pot_onfo_elec.inp 2 1.0E-14 -1.35101556757e-05 +pot_input.inp 2 1.0E-14 0.427871243040E-01 +pot_bond.inp 2 1.0E-14 0.183201063777E-01 +pot_bend.inp 2 1.0E-14 0.639901811696E-02 +pot_ub.inp 2 1.0E-14 0.0029592597340700002 +pot_tor.inp 2 1.0E-14 0.118778830725E-01 +pot_onfo.inp 2 1.0E-14 -1.35101556757e-05 +pot_onfo_elec.inp 2 1.0E-14 -1.35101556757e-05 # EWALD test -gmax.inp 2 1.0E-14 -0.108299222629E+01 +gmax.inp 2 1.0E-14 -0.108299222629E+01 # # Example system test -argon_wildcard.inp 2 1.0E-14 -0.209634929499E+00 -argon_muc.inp 2 1.0E-14 -0.417066334171E+00 -argon_muc-r.inp 2 1.0E-14 -0.419092358902E+00 -argon.inp 2 1.0E-14 -0.211229963864E+00 -argon_npt.inp 2 1.0E-14 -0.205974024480E+00 -water_1.inp 2 1.0E-14 0.374760458659E-02 -water_1_res_1.inp 2 1.0E-14 0.280676726224E-02 -water_1_res_2.inp 2 1.0E-14 0.906352439916E-02 -water_1_res_3.inp 2 1.0E-14 0.801094550498E-02 -water_2.inp 2 1.0E-14 0.268336530288E-02 -water_2_rescaleF.inp 2 1.0E-14 0.938701018854E+00 +argon_wildcard.inp 2 1.0E-14 -0.209634929499E+00 +argon_muc.inp 2 1.0E-14 -0.417066334171E+00 +argon_muc-r.inp 2 1.0E-14 -0.419092358902E+00 +argon.inp 2 1.0E-14 -0.211229963864E+00 +argon_npt.inp 2 1.0E-14 -0.205974024480E+00 +water_1.inp 2 1.0E-14 0.374760458659E-02 +water_1_res_1.inp 2 1.0E-14 0.280676726224E-02 +water_1_res_2.inp 2 1.0E-14 0.906352439916E-02 +water_1_res_3.inp 2 1.0E-14 0.801094550498E-02 +water_2.inp 2 1.0E-14 0.268336530288E-02 +water_2_rescaleF.inp 2 1.0E-14 0.938701018854E+00 +#EOF diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES index 5508be758d..68d005e135 100644 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ b/tests/Fist/regtest-1-2/TEST_FILES @@ -1,31 +1,32 @@ -water_3.inp 2 1.0E-14 0.247694666375E-02 -water_3_g3x3.inp 2 1.0E-14 -0.146091283588E-03 -water_3_dist.inp 2 1.0E-14 -0.146090953012E-03 -water32_hbonds_2.inp 2 1.0E-14 -0.110790662421E+01 -water_hbonds_dist.inp 2 3e-12 0.757996144597E-04 -ethene.inp 2 1e-09 0.0030019318123999999 -butane.inp 2 1.0E-14 0.046591311736799999 -deca_ala.inp 2 1.0E-14 -1.0361509045299999 -deca_ala2.inp 2 1.0E-14 -1.03614456435 -deca_ala2_xyz.inp 2 1.0E-14 -1.0113891018700001 -deca_ala2_xyz_pdb.inp 2 1.0E-14 -1.0263837188 -deca_ala3.inp 2 1.0E-14 -1.0361509045299999 -deca_ala_reftraj.inp 2 1.0E-14 -1.0361509045299999 -deca_ala4.inp 2 2e-12 -1.04188113936 -deca_ala_reftraj2.inp 2 2e-12 -1.04188113933 -deca_ala_reftraj3.inp 2 1.0E-14 -1.0415155385499999 -deca_ala5.inp 2 1.0E-14 -0.96264611636700004 -h2po4.inp 2 1.0E-14 -0.793833783008E+01 +water_3.inp 2 1.0E-14 0.247694666375E-02 +water_3_g3x3.inp 2 1.0E-14 -0.146091283588E-03 +water_3_dist.inp 2 1.0E-14 -0.146090953012E-03 +water32_hbonds_2.inp 2 1.0E-14 -0.110790662421E+01 +water_hbonds_dist.inp 2 3e-12 0.757996144597E-04 +ethene.inp 2 1e-09 0.0030019318123999999 +butane.inp 2 1.0E-14 0.046591311736799999 +deca_ala.inp 2 1.0E-14 -1.0361509045299999 +deca_ala2.inp 2 1.0E-14 -1.03614456435 +deca_ala2_xyz.inp 2 1.0E-14 -1.0113891018700001 +deca_ala2_xyz_pdb.inp 2 1.0E-14 -1.0263837188 +deca_ala3.inp 2 1.0E-14 -1.0361509045299999 +deca_ala_reftraj.inp 2 1.0E-14 -1.0361509045299999 +deca_ala4.inp 2 2e-12 -1.04188113936 +deca_ala_reftraj2.inp 2 2e-12 -1.04188113933 +deca_ala_reftraj3.inp 2 1.0E-14 -1.0415155385499999 +deca_ala5.inp 2 1.0E-14 -0.96264611636700004 +h2po4.inp 2 1.0E-14 -0.793833783008E+01 #MOL_SET -multi_psf.inp 2 1.0E-14 -0.379512460146E+01 -multi_frag.inp 2 1.0E-14 -0.417322869047E+01 -multi_frag_check.inp 2 1.0E-14 -0.417322869047E+01 +multi_psf.inp 2 1.0E-14 -0.379512460146E+01 +multi_frag.inp 2 1.0E-14 -0.417322869047E+01 +multi_frag_check.inp 2 1.0E-14 -0.417322869047E+01 #only internal force field -deca_ala_intern.inp 2 1.0E-14 0.15279914286599999 -water_intern.inp 2 1.0E-14 0.326709021725E-02 +deca_ala_intern.inp 2 1.0E-14 0.15279914286599999 +water_intern.inp 2 1.0E-14 0.326709021725E-02 #integrators for shocks -argon_msst.inp 2 3e-11 0.400621469680E+03 -argon_msst_damped.inp 2 3e-11 0.393987889378E+03 -h2.inp 7 1.0E-14 0.0031286159 +argon_msst.inp 2 3e-11 0.400621469680E+03 +argon_msst_damped.inp 2 3e-11 0.393987889378E+03 +h2.inp 7 1.0E-14 0.0031286159 # parser test -h2_parse.inp 7 1.0E-14 0.0031286159 +h2_parse.inp 7 1.0E-14 0.0031286159 +#EOF diff --git a/tests/Fist/regtest-1-3/TEST_FILES b/tests/Fist/regtest-1-3/TEST_FILES index 37dd7a3990..132da5861d 100644 --- a/tests/Fist/regtest-1-3/TEST_FILES +++ b/tests/Fist/regtest-1-3/TEST_FILES @@ -1,31 +1,32 @@ # complex torsion potential -TNF2.inp 7 1.0E-14 -0.0277253995 -# isolated system -H+.inp 11 3e-11 0.016349647995117 -ef.inp 11 1.0E-14 0.000237442973528 -h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00 +TNF2.inp 7 1.0E-14 -0.0277253995 +# isolated system +H+.inp 11 3e-11 0.016349647995117 +ef.inp 11 1.0E-14 0.000237442973528 +h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00 # multipoles -1atom_multipole.inp 11 1.0E-14 0.000000342644949 -multipole_charge.inp 11 1.0E-14 -15.287642442896628 -multipole_charge_check.inp 11 1.0E-14 -15.287641646632421 -multipole_charge2.inp 11 1.0E-14 6.596674009793624 -multipole_charge3.inp 11 1.0E-14 2.733060249900690 -multipole_charge_dipole.inp 11 1.0E-14 -0.075070707584016 -multipole_charge_quadrupole.inp 11 1.0E-14 -0.075069611498002 -multipole_dipole.inp 11 1.0E-14 -0.010818588952921 -multipole_dipole_quadrupole.inp 11 1.0E-14 -0.002019442612467 -multipole_quadrupole.inp 11 1.0E-14 -0.001005395772078 -multipole_zero.inp 11 1.0E-14 0.11389003560341 +1atom_multipole.inp 11 1.0E-14 0.000000342644949 +multipole_charge.inp 11 1.0E-14 -15.287642442896628 +multipole_charge_check.inp 11 1.0E-14 -15.287641646632421 +multipole_charge2.inp 11 1.0E-14 6.596674009793624 +multipole_charge3.inp 11 1.0E-14 2.733060249900690 +multipole_charge_dipole.inp 11 1.0E-14 -0.075070707584016 +multipole_charge_quadrupole.inp 11 1.0E-14 -0.075069611498002 +multipole_dipole.inp 11 1.0E-14 -0.010818588952921 +multipole_dipole_quadrupole.inp 11 1.0E-14 -0.002019442612467 +multipole_quadrupole.inp 11 1.0E-14 -0.001005395772078 +multipole_zero.inp 11 1.0E-14 0.11389003560341 # @INCLUDE regtest -deca_ala_include.inp 2 1.0E-14 -1.0361509045299999 +deca_ala_include.inp 2 1.0E-14 -1.0361509045299999 # multipoles forces -multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993 -multipole_ch_dip.dbg_f_real.inp 11 2e-14 -1.2447346538555231 -multipole_ch_dip.dbg_f_rec.inp 11 2e-13 -1.2459294877174329 -multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946 -multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030 -multipole_ch_qu.dbg_f_real.inp 11 1.0E-14 -1.023163702783028 -multipole_ch_qu.dbg_f_rec.inp 11 6e-13 -1.084720514104845 -multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368 -multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099 -multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337 +multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993 +multipole_ch_dip.dbg_f_real.inp 11 2e-14 -1.2447346538555231 +multipole_ch_dip.dbg_f_rec.inp 11 2e-13 -1.2459294877174329 +multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946 +multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030 +multipole_ch_qu.dbg_f_real.inp 11 1.0E-14 -1.023163702783028 +multipole_ch_qu.dbg_f_rec.inp 11 6e-13 -1.084720514104845 +multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368 +multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099 +multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337 +#EOF diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index bf3eb82af2..2ffc99548a 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -1,32 +1,33 @@ -multipole_dip_qu.dbg_f.inp 11 9e-14 0.045112539846754 -multipole_dip_qu.dbg_f_real.inp 11 9e-14 0.045112873818485999 -multipole_dip_qu.dbg_f_rec.inp 11 2e-13 -2.0682219291060728 -multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446 -multipole_dipole.dbg_f_real.inp 11 1.0E-14 -0.386351982869722 -multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401 -multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285 -multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121 -multipole_quadrupole.dbg_f_rec.inp 11 6e-13 -1.0264752856214729 +multipole_dip_qu.dbg_f.inp 11 9e-14 0.045112539846754 +multipole_dip_qu.dbg_f_real.inp 11 9e-14 0.045112873818485999 +multipole_dip_qu.dbg_f_rec.inp 11 2e-13 -2.0682219291060728 +multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446 +multipole_dipole.dbg_f_real.inp 11 1.0E-14 -0.386351982869722 +multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401 +multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285 +multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121 +multipole_quadrupole.dbg_f_rec.inp 11 6e-13 -1.0264752856214729 # -deca_ala_avg2.inp 2 1.0E-14 -1.04640393141 -deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999 +deca_ala_avg2.inp 2 1.0E-14 -1.04640393141 +deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999 # multipole stress tensor -multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140 -multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08 -multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08 -multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017 -multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326 -multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107 -multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08 +multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140 +multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08 +multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08 +multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017 +multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326 +multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107 +multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08 # charge array -water_charge_no_array.inp 2 5e-12 -0.00039643674836100002 -water_charge_array.inp 2 5e-12 -0.00039643674836100002 -water_charge_no_array_ewald.inp 2 5e-12 -0.00039649743280699998 -water_charge_array_ewald.inp 2 1e-11 -0.396497432806E-03 -water_charge_no_array_pme.inp 2 5e-12 -0.00039643668510199999 -water_charge_array_pme.inp 2 5e-12 -0.00039643668510199999 +water_charge_no_array.inp 2 5e-12 -0.00039643674836100002 +water_charge_array.inp 2 5e-12 -0.00039643674836100002 +water_charge_no_array_ewald.inp 2 5e-12 -0.00039649743280699998 +water_charge_array_ewald.inp 2 1e-11 -0.396497432806E-03 +water_charge_no_array_pme.inp 2 5e-12 -0.00039643668510199999 +water_charge_array_pme.inp 2 5e-12 -0.00039643668510199999 # atomic properties -argon_atprop.inp 2 1.0E-14 -0.211229963864E+00 -water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02 -water_atprop_pme.inp 2 5e-12 0.375555760821E-02 -water_atprop_ewald.inp 2 1.0E-14 0.375664704477E-02 +argon_atprop.inp 2 1.0E-14 -0.211229963864E+00 +water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02 +water_atprop_pme.inp 2 5e-12 0.375555760821E-02 +water_atprop_ewald.inp 2 1.0E-14 0.375664704477E-02 +#EOF diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES index e8ab0c3085..27888188bb 100644 --- a/tests/Fist/regtest-10/TEST_FILES +++ b/tests/Fist/regtest-10/TEST_FILES @@ -1,22 +1,23 @@ # ANGULAR VELOCITY -ar3_angvel_zero_000.inp 2 1.0E-14 -0.189300330270E-03 -ar3_angvel_zero_001.inp 2 1.0E-14 -0.281894421237E-03 -ar3_angvel_zero_002.inp 2 1.0E-14 -0.187969911467E-03 -water_2_angvel_zero_000.inp 2 1.0E-14 0.419276310080E-02 -water_2_angvel_zero_001.inp 2 1.0E-14 0.434526284501E-02 -water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03 +ar3_angvel_zero_000.inp 2 1.0E-14 -0.189300330270E-03 +ar3_angvel_zero_001.inp 2 1.0E-14 -0.281894421237E-03 +ar3_angvel_zero_002.inp 2 1.0E-14 -0.187969911467E-03 +water_2_angvel_zero_000.inp 2 1.0E-14 0.419276310080E-02 +water_2_angvel_zero_001.inp 2 1.0E-14 0.434526284501E-02 +water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03 #walls for metadynamics -nh3-meta-0.inp 2 1.0E-14 0.110355972496E+00 -nh3-meta-1.inp 2 1.0E-14 0.239548069118E-01 -nh3-meta-2.inp 2 2e-10 0.0064611945330999999 -nh3-meta-3.inp 2 8e-12 0.256487807803E-02 -nh3-meta-4.inp 2 1e-11 0.015294452581499999 +nh3-meta-0.inp 2 1.0E-14 0.110355972496E+00 +nh3-meta-1.inp 2 1.0E-14 0.239548069118E-01 +nh3-meta-2.inp 2 2e-10 0.0064611945330999999 +nh3-meta-3.inp 2 8e-12 0.256487807803E-02 +nh3-meta-4.inp 2 1e-11 0.015294452581499999 #new colvar -c60_pl_pl_angl1_restr.inp 2 1.0E-14 -0.148068455776E+02 -c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02 +c60_pl_pl_angl1_restr.inp 2 1.0E-14 -0.148068455776E+02 +c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02 #METADYN LANGEVIN ON COLVARS -c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02 -#Reaction path Colvar -2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00 -2gly_mtd_rprmsd.inp 2 1e-11 -0.283975150003 -2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00 +c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02 +#Reaction path Colvar +2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00 +2gly_mtd_rprmsd.inp 2 1e-11 -0.283975150003 +2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00 +#EOF diff --git a/tests/Fist/regtest-11/TEST_FILES b/tests/Fist/regtest-11/TEST_FILES index 6b301a79e5..ec1bca75a4 100644 --- a/tests/Fist/regtest-11/TEST_FILES +++ b/tests/Fist/regtest-11/TEST_FILES @@ -1,14 +1,15 @@ # USER DEFINED REGION -H2O-32_NVT_CSVR_gen1.inp 2 1.0E-14 -0.609208076083E+00 -H2O-32_NVT_CSVR_gen2.inp 2 1.0E-14 -0.532133592588E+00 -H2O-32_NVT_CSVR_gen3.inp 2 1.0E-14 -0.500113893497E+00 -H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0E-14 -0.492823650978E+00 -H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0E-14 -0.509272888286E+00 -H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0E-14 -0.458244617541E+00 -H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0E-14 -0.505086327342E+00 -H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0E-14 -0.448996689945E+00 -H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0E-14 -0.495791635301E+00 -H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0E-14 -0.494111874054E+00 -H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0E-14 -0.484511068410E+00 -H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0E-14 -0.470407397710E+00 -H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0E-14 -0.505086327342E+00 +H2O-32_NVT_CSVR_gen1.inp 2 1.0E-14 -0.609208076083E+00 +H2O-32_NVT_CSVR_gen2.inp 2 1.0E-14 -0.532133592588E+00 +H2O-32_NVT_CSVR_gen3.inp 2 1.0E-14 -0.500113893497E+00 +H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0E-14 -0.492823650978E+00 +H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0E-14 -0.509272888286E+00 +H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0E-14 -0.458244617541E+00 +H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0E-14 -0.505086327342E+00 +H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0E-14 -0.448996689945E+00 +H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0E-14 -0.495791635301E+00 +H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0E-14 -0.494111874054E+00 +H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0E-14 -0.484511068410E+00 +H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0E-14 -0.470407397710E+00 +H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0E-14 -0.505086327342E+00 +#EOF diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES index e13b817384..7833c9202e 100644 --- a/tests/Fist/regtest-12/TEST_FILES +++ b/tests/Fist/regtest-12/TEST_FILES @@ -1,72 +1,73 @@ # molname constraints -water_3_dist_2.inp 2 1.0E-14 -0.146090953012E-03 -water_3_dist_3.inp 2 1.0E-14 0.125671951245E-02 -water32_hbonds_3.inp 2 1.0E-14 -0.153983716098E-01 -water32_hbonds_4.inp 2 1.0E-14 -0.306067373566E-01 -water_massive.inp 2 2e-09 -6.4367113013499999 +water_3_dist_2.inp 2 1.0E-14 -0.146090953012E-03 +water_3_dist_3.inp 2 1.0E-14 0.125671951245E-02 +water32_hbonds_3.inp 2 1.0E-14 -0.153983716098E-01 +water32_hbonds_4.inp 2 1.0E-14 -0.306067373566E-01 +water_massive.inp 2 2e-09 -6.4367113013499999 # applying constraint to the 0 step of MD -water_3_dist_startC.inp 2 7.0E-12 -0.145189973904E-03 +water_3_dist_startC.inp 2 7.0E-12 -0.145189973904E-03 # just keep echo_input alive -acn-3.inp 0 +acn-3.inp 0 # Restart of restraints -H2O-fixd-rest.inp 2 1.0E-14 0.270339895452E-02 -H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02 -H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02 -H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02 +H2O-fixd-rest.inp 2 1.0E-14 0.270339895452E-02 +H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02 +H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02 +H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02 # Constrained FIXED_ATOMS + other kinds of contraints -ethene_colv3.inp 2 8e-10 0.0044422066059699996 -nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00 -water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03 +ethene_colv3.inp 2 8e-10 0.0044422066059699996 +nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00 +water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03 #bug fix for nonbonded14 -test_pair.inp 11 1.0E-14 -0.138093943980071 -test_ub1.inp 11 1.0E-14 3.217393655177664 -test_ub2.inp 11 1.0E-14 2.580760859555949 -mfi.inp 2 1.0E-14 0.433855168086E+00 +test_pair.inp 11 1.0E-14 -0.138093943980071 +test_ub1.inp 11 1.0E-14 3.217393655177664 +test_ub2.inp 11 1.0E-14 2.580760859555949 +mfi.inp 2 1.0E-14 0.433855168086E+00 # Intermolecular constraints -water_3_dist_inter.inp 2 6e-12 0.313590831335E-02 -water_3_dist_inter2.inp 2 1e-11 -0.00015041643107799999 -water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02 +water_3_dist_inter.inp 2 6e-12 0.313590831335E-02 +water_3_dist_inter2.inp 2 1e-11 -0.00015041643107799999 +water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02 # Intermolecular restraints -H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04 -H2O-restraint_1_ext.inp 2 1.0E-14 0.302410439733E-02 -nh3_4x6_ext.inp 2 1.0E-14 -0.448911308961E+00 -nh3_r4x6_ext.inp 2 1.0E-14 -0.448319509376E+00 -water_3_g3x3_ext.inp 2 1.0E-14 0.385661810330E-02 -water_3_rg3x3_ext.inp 2 1.0E-14 0.113447756830E-02 +H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04 +H2O-restraint_1_ext.inp 2 1.0E-14 0.302410439733E-02 +nh3_4x6_ext.inp 2 1.0E-14 -0.448911308961E+00 +nh3_r4x6_ext.inp 2 1.0E-14 -0.448319509376E+00 +water_3_g3x3_ext.inp 2 1.0E-14 0.385661810330E-02 +water_3_rg3x3_ext.inp 2 1.0E-14 0.113447756830E-02 # more mixing -H2OFe-5_75-3.inp 2 1.0E-14 -0.468442186412E+01 -H2OFe-5_75-4.inp 2 1.0E-14 -0.463709905128E+01 +H2OFe-5_75-3.inp 2 1.0E-14 -0.468442186412E+01 +H2OFe-5_75-4.inp 2 1.0E-14 -0.463709905128E+01 #general mixing -H2OFe-5_75-5.inp 2 1.0E-14 -0.463709905128E+01 +H2OFe-5_75-5.inp 2 1.0E-14 -0.463709905128E+01 #restart mix_env -H2OFe-5_75-6.inp 2 1.0E-14 -0.484120270229E+01 +H2OFe-5_75-6.inp 2 1.0E-14 -0.484120270229E+01 #general mapping -H2OFe-5_75-7.inp 2 1.0E-14 -0.506501402353E+01 +H2OFe-5_75-7.inp 2 1.0E-14 -0.506501402353E+01 #target two different molecule name (same nature) -water_3_dist_2_restr.inp 2 1.0E-14 0.705966204146E-03 +water_3_dist_2_restr.inp 2 1.0E-14 0.705966204146E-03 # check charges of Ti in the dumped topology -interface.inp 2 1.0E-14 -0.582242994901E+00 +interface.inp 2 1.0E-14 -0.582242994901E+00 # silent in parallel -interface-2.inp 0 +interface-2.inp 0 # geo_opt with save_mem.. bug fix -mfi_geo.inp 7 1.0E-14 0.1229559807 -mfi_geo2.inp 7 1.0E-14 0.0119785072 -mfi_geo3.inp 7 1.0E-14 0.0000039863 +mfi_geo.inp 7 1.0E-14 0.1229559807 +mfi_geo2.inp 7 1.0E-14 0.0119785072 +mfi_geo3.inp 7 1.0E-14 0.0000039863 # fixed atoms with only partial components -nh3_fixd_x.inp 2 1.0E-14 -0.551955955308E+00 -nh3_fixd_xy.inp 2 1.0E-14 -0.558215902527E+00 -nh3_fixd_y.inp 2 1.0E-14 -0.546765909699E+00 -nh3_fixd_z.inp 2 1.0E-14 -0.558873806830E+00 +nh3_fixd_x.inp 2 1.0E-14 -0.551955955308E+00 +nh3_fixd_xy.inp 2 1.0E-14 -0.558215902527E+00 +nh3_fixd_y.inp 2 1.0E-14 -0.546765909699E+00 +nh3_fixd_z.inp 2 1.0E-14 -0.558873806830E+00 #Cell opt -argon_opt_cell.inp 7 2e-04 -0.1961397953 -argon_opt_cell_ks.inp 7 8e-05 -0.19517552769999999 -argon_opt_cell_md.inp 7 1.0E-14 0.1617110873 -Si_tersoff.inp 7 1.0E-14 -4.9278652447 +argon_opt_cell.inp 7 2e-04 -0.1961397953 +argon_opt_cell_ks.inp 7 8e-05 -0.19517552769999999 +argon_opt_cell_md.inp 7 1.0E-14 0.1617110873 +Si_tersoff.inp 7 1.0E-14 -4.9278652447 #initial orthorombic cells under npt_f dynamics -nptf_ortho.inp 2 4e-09 -1.68009364663 -nptf_ortho_screen.inp 2 8e-09 -1.68087079556 +nptf_ortho.inp 2 4e-09 -1.68009364663 +nptf_ortho_screen.inp 2 8e-09 -1.68087079556 # morse and cubic bonded potentials -bonded-1.inp 2 1.0E-14 0.163326996014E-02 -bonded-2.inp 2 1.0E-14 -0.321706670827E+00 +bonded-1.inp 2 1.0E-14 0.163326996014E-02 +bonded-2.inp 2 1.0E-14 -0.321706670827E+00 # mixed stretch-bend form -bonded-3.inp 2 1.0E-14 0.168535489010E-02 +bonded-3.inp 2 1.0E-14 0.168535489010E-02 +#EOF diff --git a/tests/Fist/regtest-13/TEST_FILES b/tests/Fist/regtest-13/TEST_FILES index a583f550ee..abaad385ce 100644 --- a/tests/Fist/regtest-13/TEST_FILES +++ b/tests/Fist/regtest-13/TEST_FILES @@ -1,10 +1,11 @@ # multiple_unit_cell with AMBER connectivity -pc-222.inp 2 1.0E-14 -0.105177118522E+02 -check_ex_14.inp 11 1.0E-14 0.005020140884419 -test_ex_14.inp 11 1.0E-14 0.005020140884419 -si_muc_cell_opt.inp 7 1.0E-14 -2.7222286209 -H2O2_auto_excl.inp 11 1.0E-14 1.344430914415782 -H2O2_topo_excl.inp 11 1.0E-14 1.351188670996930 -SF6_auto_excl.inp 11 1.0E-14 0.036554090374405 -SF6_topo_excl.inp 11 1.0E-14 0.050504879801888 -Pt_1H2O_eam_tersoff.inp 11 1.0E-14 -0.323317211983553 +pc-222.inp 2 1.0E-14 -0.105177118522E+02 +check_ex_14.inp 11 1.0E-14 0.005020140884419 +test_ex_14.inp 11 1.0E-14 0.005020140884419 +si_muc_cell_opt.inp 7 1.0E-14 -2.7222286209 +H2O2_auto_excl.inp 11 1.0E-14 1.344430914415782 +H2O2_topo_excl.inp 11 1.0E-14 1.351188670996930 +SF6_auto_excl.inp 11 1.0E-14 0.036554090374405 +SF6_topo_excl.inp 11 1.0E-14 0.050504879801888 +Pt_1H2O_eam_tersoff.inp 11 1.0E-14 -0.323317211983553 +#EOF diff --git a/tests/Fist/regtest-14/TEST_FILES b/tests/Fist/regtest-14/TEST_FILES index 631cd53102..c802831fac 100644 --- a/tests/Fist/regtest-14/TEST_FILES +++ b/tests/Fist/regtest-14/TEST_FILES @@ -1,28 +1,29 @@ # test of gle thermostat -argon-nve.inp 2 1.0E-14 -0.174623742212E+00 -argon-nose.inp 2 1.0E-14 -0.169562375558E+00 -argon-csvr.inp 2 1.0E-14 -0.170032262039E+00 -argon-gle.inp 2 1.0E-14 -0.178882251343E+00 -argon-gle_r.inp 2 2.0E-11 -0.170320310331E+00 +argon-nve.inp 2 1.0E-14 -0.174623742212E+00 +argon-nose.inp 2 1.0E-14 -0.169562375558E+00 +argon-csvr.inp 2 1.0E-14 -0.170032262039E+00 +argon-gle.inp 2 1.0E-14 -0.178882251343E+00 +argon-gle_r.inp 2 2.0E-11 -0.170320310331E+00 #new FF -water_mm3.inp 11 1.0E-14 0.003534941656640 +water_mm3.inp 11 1.0E-14 0.003534941656640 #mol_set + amber -lamol.inp 2 1.0E-14 0.734695738723E+00 +lamol.inp 2 1.0E-14 0.734695738723E+00 #impropers read from input file section -imp_test_11.inp 11 1.0E-14 0.804574647188983 -imp_test_12.inp 11 1.0E-14 0.804574647188983 -imp_test_21.inp 11 1.0E-14 0.804574647188983 -imp_test_22.inp 11 1.0E-14 0.804574647188983 -opbend_test.inp 11 1.0E-14 3.691532536434223 +imp_test_11.inp 11 1.0E-14 0.804574647188983 +imp_test_12.inp 11 1.0E-14 0.804574647188983 +imp_test_21.inp 11 1.0E-14 0.804574647188983 +imp_test_22.inp 11 1.0E-14 0.804574647188983 +opbend_test.inp 11 1.0E-14 3.691532536434223 # new exclusions -11_exvdw_12_exei.inp 11 1.0E-14 1.750198649929873 -11_exvdw_11_exei.inp 11 1.0E-14 -3.230293212724743 -12_exvdw_12_exei.inp 11 1.0E-14 1.313453412771051 -12_exvdw_12_exei_list_1.inp 11 1.0E-14 -3.667038449883563 -12_exvdw_12_exei_list_1_check.inp 11 1.0E-14 -3.667038449883563 -12_exvdw_12_exei_list_2.inp 11 1.0E-14 1.750198649929873 -12_exvdw_12_exei_list_2_c.inp 11 1.0E-14 1.750198649929873 -12_exvdw_12_exei_list_empty.inp 11 1.0E-14 -3.230293212724743 +11_exvdw_12_exei.inp 11 1.0E-14 1.750198649929873 +11_exvdw_11_exei.inp 11 1.0E-14 -3.230293212724743 +12_exvdw_12_exei.inp 11 1.0E-14 1.313453412771051 +12_exvdw_12_exei_list_1.inp 11 1.0E-14 -3.667038449883563 +12_exvdw_12_exei_list_1_check.inp 11 1.0E-14 -3.667038449883563 +12_exvdw_12_exei_list_2.inp 11 1.0E-14 1.750198649929873 +12_exvdw_12_exei_list_2_c.inp 11 1.0E-14 1.750198649929873 +12_exvdw_12_exei_list_empty.inp 11 1.0E-14 -3.230293212724743 #fues -H2O-1-fues.inp 11 1.0E-14 0.015367750775911 -ignore.inp 2 1.0E-14 -0.911636536623E-06 +H2O-1-fues.inp 11 1.0E-14 0.015367750775911 +ignore.inp 2 1.0E-14 -0.911636536623E-06 +#EOF diff --git a/tests/Fist/regtest-15/TEST_FILES b/tests/Fist/regtest-15/TEST_FILES index fd7e2c7b63..1bc5062fab 100644 --- a/tests/Fist/regtest-15/TEST_FILES +++ b/tests/Fist/regtest-15/TEST_FILES @@ -1,16 +1,17 @@ # metadyn -metadyn1.inp 2 1.0E-14 -0.465672945738E-02 -metadyn2.inp 2 1.0E-14 -0.146726946152E-02 -metadyn3.inp 2 1.0E-14 -0.465614912423E-02 -metadyn4.inp 2 1.0E-14 -0.465636428374E-02 -metadyn5.inp 2 1.0E-14 0.260815657919E-02 -metadyn6.inp 2 1e-11 -0.000190599068492 -metadyn7.inp 2 1.0E-14 -0.339349055640E-03 -metadyn8.inp 2 1.0E-14 0.980940093151E-02 -fixed_points.inp 11 1.0E-14 17.200199874623529 +metadyn1.inp 2 1.0E-14 -0.465672945738E-02 +metadyn2.inp 2 1.0E-14 -0.146726946152E-02 +metadyn3.inp 2 1.0E-14 -0.465614912423E-02 +metadyn4.inp 2 1.0E-14 -0.465636428374E-02 +metadyn5.inp 2 1.0E-14 0.260815657919E-02 +metadyn6.inp 2 1e-11 -0.000190599068492 +metadyn7.inp 2 1.0E-14 -0.339349055640E-03 +metadyn8.inp 2 1.0E-14 0.980940093151E-02 +fixed_points.inp 11 1.0E-14 17.200199874623529 # changing the hills shape -mtd_test0.inp 2 2e-10 -0.0075284445289499997 -mtd_test0_hill.inp 2 1E-11 -0.827793953456E-02 -mtd_test0_cuthill.inp 2 8e-10 -0.0087614863493099999 -mtd_test0_hillslow.inp 2 1E-11 -0.0097527193334199999 -mtd_test0_cuthillslow.inp 2 1E-11 -0.0098079474489199993 +mtd_test0.inp 2 2e-10 -0.0075284445289499997 +mtd_test0_hill.inp 2 1E-11 -0.827793953456E-02 +mtd_test0_cuthill.inp 2 8e-10 -0.0087614863493099999 +mtd_test0_hillslow.inp 2 1E-11 -0.0097527193334199999 +mtd_test0_cuthillslow.inp 2 1E-11 -0.0098079474489199993 +#EOF diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES index 1de71e7f7e..cddd8ac21d 100644 --- a/tests/Fist/regtest-2/TEST_FILES +++ b/tests/Fist/regtest-2/TEST_FILES @@ -1,27 +1,28 @@ -H2O-32_ewald.inp 2 1.0E-14 -0.611543935804E+00 -H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00 -H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00 -H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00 -H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00 -H2O-32_SPME_res_2.inp 2 3e-12 -0.58993480332299997 -H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00 -H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00 -H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00 -H2O-32_NPT_res_1.inp 2 1.0E-14 -0.597314905695E+00 -H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00 -H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00 -H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00 -H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00 -water_IPBV.inp 2 1e-09 -7.7442661855899999 -water_IPBV_flex.inp 2 7e-10 -6.42809999235 -sod.inp 2 1.0E-14 0.119421504330E+02 -sod2.inp 2 1.0E-14 0.119421504330E+02 +H2O-32_ewald.inp 2 1.0E-14 -0.611543935804E+00 +H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00 +H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00 +H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00 +H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00 +H2O-32_SPME_res_2.inp 2 3e-12 -0.58993480332299997 +H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00 +H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00 +H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00 +H2O-32_NPT_res_1.inp 2 1.0E-14 -0.597314905695E+00 +H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00 +H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00 +H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00 +H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00 +water_IPBV.inp 2 1e-09 -7.7442661855899999 +water_IPBV_flex.inp 2 7e-10 -6.42809999235 +sod.inp 2 1.0E-14 0.119421504330E+02 +sod2.inp 2 1.0E-14 0.119421504330E+02 #Nose with constraints -H2O-32_SPME_fixed.inp 2 1.0E-14 -0.624623885392E+00 -H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00 -nacl_wat.inp 2 1.0E-14 -0.911029622425E+01 +H2O-32_SPME_fixed.inp 2 1.0E-14 -0.624623885392E+00 +H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00 +nacl_wat.inp 2 1.0E-14 -0.911029622425E+01 #Stress Tensor automatic debug -H2O-ST_debug.inp 42 2e-03 1.9802000000000001e-06 +H2O-ST_debug.inp 42 2e-03 1.9802000000000001e-06 #new colvars (position diagonal and cross term) -H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995e-05 -H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02 +H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995e-05 +H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02 +#EOF diff --git a/tests/Fist/regtest-3/TEST_FILES b/tests/Fist/regtest-3/TEST_FILES index 160a350e54..6a76aea402 100644 --- a/tests/Fist/regtest-3/TEST_FILES +++ b/tests/Fist/regtest-3/TEST_FILES @@ -1,37 +1,38 @@ -silicon_cluster.inp 7 1.0E-14 -14.0002460043 -silicon_cluster_2.inp 2 1.0E-14 -0.141634971034E+02 -silicon_cluster_3.inp 7 1.0E-14 -14.5034022524 -silicon_cluster_4.inp 7 1.0E-14 -14.5520435455 -silicon_cluster_5.inp 7 1.0E-14 -14.5662767168 +silicon_cluster.inp 7 1.0E-14 -14.0002460043 +silicon_cluster_2.inp 2 1.0E-14 -0.141634971034E+02 +silicon_cluster_3.inp 7 1.0E-14 -14.5034022524 +silicon_cluster_4.inp 7 1.0E-14 -14.5520435455 +silicon_cluster_5.inp 7 1.0E-14 -14.5662767168 # this depends on the previous runs and provides a quick check -silicon_cluster_6.inp 2 1.0E-14 -0.145636857875E+02 -al2o3.inp 2 1.0E-14 -0.281494799779E+03 +silicon_cluster_6.inp 2 1.0E-14 -0.145636857875E+02 +al2o3.inp 2 1.0E-14 -0.281494799779E+03 # NPT_F restart -al2o3-res.inp 2 1.0E-14 -0.281518554272E+03 -nh3_4x6.inp 2 1.0E-14 -0.609069034682E+00 -nh3_4x6_npt.inp 2 3e-12 -0.612567635316 -nh3_dist.inp 2 1.0E-14 -0.609068776607E+00 -nh3_dist_npt.inp 2 3e-12 -0.61256754941299996 -cu_eam_0.inp 11 1.0E-14 0.165412608009751 -cu_eam_1.inp 2 1.0E-14 -0.409714991820E+01 -cu_eam_2.inp 2 1.0E-14 -0.409677836585E+01 -cu_eam_3.inp 11 1.0E-14 -0.089118611086518 +al2o3-res.inp 2 1.0E-14 -0.281518554272E+03 +nh3_4x6.inp 2 1.0E-14 -0.609069034682E+00 +nh3_4x6_npt.inp 2 3e-12 -0.612567635316 +nh3_dist.inp 2 1.0E-14 -0.609068776607E+00 +nh3_dist_npt.inp 2 3e-12 -0.61256754941299996 +cu_eam_0.inp 11 1.0E-14 0.165412608009751 +cu_eam_1.inp 2 1.0E-14 -0.409714991820E+01 +cu_eam_2.inp 2 1.0E-14 -0.409677836585E+01 +cu_eam_3.inp 11 1.0E-14 -0.089118611086518 # Fumi-Tosi Potential -NaCl.inp 2 1.0E-14 -0.754271873807E+02 -NaCl-H2O.inp 2 1.0E-14 -0.848001875280E+01 +NaCl.inp 2 1.0E-14 -0.754271873807E+02 +NaCl-H2O.inp 2 1.0E-14 -0.848001875280E+01 #Dimer Method -water_2_TS.inp 25 1.0E-14 -0.0007023080 -water_2_TS_CG.inp 25 1.0E-14 -0.0034700359 -argon.inp 25 1.0E-14 -0.0001787063 -2d_pot.inp 25 5e-06 +water_2_TS.inp 25 1.0E-14 -0.0007023080 +water_2_TS_CG.inp 25 1.0E-14 -0.0034700359 +argon.inp 25 1.0E-14 -0.0001787063 +2d_pot.inp 25 5e-06 #amber files -ace_ala_nme.inp 7 1.0E-14 -0.1185300854 -ace_ala_nme-ambconn.inp 7 1.0E-14 -0.1185300850 -ace_ala_nme-amber.inp 7 1.0E-14 -0.1257394724 +ace_ala_nme.inp 7 1.0E-14 -0.1185300854 +ace_ala_nme-ambconn.inp 7 1.0E-14 -0.1185300850 +ace_ala_nme-amber.inp 7 1.0E-14 -0.1257394724 #EAM alloys -agpt.inp 2 1.0E-14 -0.292077327941E+01 +agpt.inp 2 1.0E-14 -0.292077327941E+01 #BMHFTD -flibe_nopol.inp 2 1.0E-14 0.112600280917E-01 -fli_nopol_small1.inp 11 1.0E-14 2.935980450547099 -fli_nopol_small2.inp 11 1.0E-14 0.008731955712438 -fli_nopol_small3.inp 11 1.0E-14 0.000003641354401 +flibe_nopol.inp 2 1.0E-14 0.112600280917E-01 +fli_nopol_small1.inp 11 1.0E-14 2.935980450547099 +fli_nopol_small2.inp 11 1.0E-14 0.008731955712438 +fli_nopol_small3.inp 11 1.0E-14 0.000003641354401 +#EOF diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index d5e2f940d3..162a55178b 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -1,72 +1,73 @@ # test topology generate/dump feature -acn.inp 2 1.0E-14 -0.188181595734E+00 +acn.inp 2 1.0E-14 -0.188181595734E+00 #metadynamics distance_point_plane and angle -nh3-meta-1.inp 2 1.0E-14 0.110355972496E+00 -nh3-meta-ref.inp 0 -nh3-meta-ref2.inp 0 -nh3-meta-2.inp 2 1.0E-14 0.103662033913E+00 +nh3-meta-1.inp 2 1.0E-14 0.110355972496E+00 +nh3-meta-ref.inp 0 +nh3-meta-ref2.inp 0 +nh3-meta-2.inp 2 1.0E-14 0.103662033913E+00 #collective constraint both for nve and npt -ethene_colv0.inp 2 8e-10 0.0064638931085700003 -ethene_colv1.inp 2 8e-10 0.0064656266809200004 -ethene_colv1_npt.inp 2 4e-09 0.00171895688846 -ethene_colv2.inp 2 5e-11 0.017674386846599999 -ethene_colv2_npt.inp 2 3e-10 0.0039278397253399997 +ethene_colv0.inp 2 8e-10 0.0064638931085700003 +ethene_colv1.inp 2 8e-10 0.0064656266809200004 +ethene_colv1_npt.inp 2 4e-09 0.00171895688846 +ethene_colv2.inp 2 5e-11 0.017674386846599999 +ethene_colv2_npt.inp 2 3e-10 0.0039278397253399997 # # test restraints here # flexible partitioning -H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00 +H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00 # dist and bend -H2O-restraint.inp 2 1.0E-14 0.160734238008E-02 +H2O-restraint.inp 2 1.0E-14 0.160734238008E-02 # torsion -ethene-restraint.inp 2 7e-12 0.00081393113312400005 -ethene-restraint2.inp 2 5e-11 0.813931133125E-03 +ethene-restraint.inp 2 7e-12 0.00081393113312400005 +ethene-restraint2.inp 2 5e-11 0.813931133125E-03 #next two are a double crossed check -ethene-no-restraint.inp 2 2e-12 0.00080042617086399995 -ethene-ck-restraint.inp 2 2e-12 0.00080042617086399995 +ethene-no-restraint.inp 2 2e-12 0.00080042617086399995 +ethene-ck-restraint.inp 2 2e-12 0.00080042617086399995 #restraint 3x3 -H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03 +H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03 #restraint 4x6 -nh3-restraint4x6.inp 2 1.0E-14 0.503664372190E-02 +nh3-restraint4x6.inp 2 1.0E-14 0.503664372190E-02 #restraint fixed_atoms -nh3-restraint-fixd.inp 2 1.0E-14 0.276479131856E-02 +nh3-restraint-fixd.inp 2 1.0E-14 0.276479131856E-02 # # testing loops in topology -loop.inp 2 1.0E-14 -0.110975214201E+01 -pentadiene.inp 2 6e-12 0.347129306924E-01 -cyhex.inp 2 1.0E-14 0.334467445119E-01 -cycbut.inp 2 1.0E-14 0.146699955633E+00 +loop.inp 2 1.0E-14 -0.110975214201E+01 +pentadiene.inp 2 6e-12 0.347129306924E-01 +cyhex.inp 2 1.0E-14 0.334467445119E-01 +cycbut.inp 2 1.0E-14 0.146699955633E+00 # testing cp_units -H2O-1.inp 2 1.0E-14 -0.170754712777E-03 +H2O-1.inp 2 1.0E-14 -0.170754712777E-03 # Testing multiple potential -H2O-2-mul0.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-ovwr.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-multi.inp 2 1.0E-14 -0.170754712777E-03 -H2O-2-multi-pw.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-mul0.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-ovwr.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-multi.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-multi-pw.inp 2 1.0E-14 -0.170754712777E-03 # AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree # see the h2o2_amber.inp for comments -h2o2_amber.inp 2 1.0E-14 0.379102174525E-01 -gly_amber.inp 2 3e-12 -0.734794690516E-02 -mol_amber.inp 2 1.0E-14 -0.785339124023E-02 +h2o2_amber.inp 2 1.0E-14 0.379102174525E-01 +gly_amber.inp 2 3e-12 -0.734794690516E-02 +mol_amber.inp 2 1.0E-14 -0.785339124023E-02 #RESPA_TEST -acn_respa.inp 2 1.0E-14 -0.161228239673E+00 +acn_respa.inp 2 1.0E-14 -0.161228239673E+00 #BFGS optimizer with restraints -nh3-restraint-fixd-2.inp 7 1.0E-14 0.0010863072 +nh3-restraint-fixd-2.inp 7 1.0E-14 0.0010863072 #Restart fixed on different molecules.. -nh3_wat-restraint-fixd-3.inp 7 1.0E-14 -0.0061030813 -nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820 +nh3_wat-restraint-fixd-3.inp 7 1.0E-14 -0.0061030813 +nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820 #BFGS - Restart Hessian -nh3_bfgs.inp 7 1.0E-14 -0.0000637288 -nh3_bfgs_r.inp 7 1.0E-14 -0.0000637306 +nh3_bfgs.inp 7 1.0E-14 -0.0000637288 +nh3_bfgs_r.inp 7 1.0E-14 -0.0000637306 #Growth constraints -ethene_colv1_growth.inp 2 7e-10 0.0124972876295 -ethene_colv1_growth_lim.inp 2 8e-10 0.0087716206527799993 +ethene_colv1_growth.inp 2 7e-10 0.0124972876295 +ethene_colv1_growth_lim.inp 2 8e-10 0.0087716206527799993 #combo restraint/constraint -H2O-restraint_2.inp 2 1.0E-14 0.200251478411E-03 -H2O-restraint_2r.inp 2 9e-12 0.232271778520E-03 +H2O-restraint_2.inp 2 1.0E-14 0.200251478411E-03 +H2O-restraint_2r.inp 2 9e-12 0.232271778520E-03 #Multiple Walkers -nh3-meta-walks_1.inp 2 1.0E-14 0.709668226001E-03 -nh3-meta-walks_2.inp 2 1.0E-14 0.116427166940E-01 -nh3-meta-walks_1r.inp 2 4e-12 0.0095586840152099995 -nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999 +nh3-meta-walks_1.inp 2 1.0E-14 0.709668226001E-03 +nh3-meta-walks_2.inp 2 1.0E-14 0.116427166940E-01 +nh3-meta-walks_1r.inp 2 4e-12 0.0095586840152099995 +nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999 #Combine_colvar -H2O-meta-combine.inp 2 3e-02 0.00104137484729 +H2O-meta-combine.inp 2 3e-02 0.00104137484729 +#EOF diff --git a/tests/Fist/regtest-5/TEST_FILES b/tests/Fist/regtest-5/TEST_FILES index 05dd3f0c61..8d841c10ea 100644 --- a/tests/Fist/regtest-5/TEST_FILES +++ b/tests/Fist/regtest-5/TEST_FILES @@ -1,44 +1,45 @@ -#JAC -JAC.inp 2 1.0E-14 -123.353543684 -JAC_us.inp 2 2e-11 -123.302841454 +#JAC +JAC.inp 2 1.0E-14 -123.353543684 +JAC_us.inp 2 2e-11 -123.302841454 #vibrational analysis -wat_freq.inp 8 1.0E-14 1736.710173 -wat_freq_norot.inp 8 1.0E-14 1736.710173 -wat_freq_freeze.inp 8 1.0E-14 -37.593284 -wat_mode_sel.inp 18 2e-05 -wat_mode_sel_range.inp 18 7e-08 -ethene-vib-mode-sel-int.inp 21 1.0E-14 0.005710 +wat_freq.inp 8 1.0E-14 1736.710173 +wat_freq_norot.inp 8 1.0E-14 1736.710173 +wat_freq_freeze.inp 8 1.0E-14 -37.593284 +wat_mode_sel.inp 18 2e-05 +wat_mode_sel_range.inp 18 7e-08 +ethene-vib-mode-sel-int.inp 21 1.0E-14 0.005710 # new mode_selective tests for several restart types -N3dye_geoopt.inp 7 1.0E-14 0.5616272352 -N3dye_vib_bfgs.inp 18 1e-05 1503.8296069999999 -N3dye_vib_bfgs2.inp 18 2e-08 1721.1518249999999 -N3dye_vib_inv_atoms.inp 18 1.0E-14 1434.154489 -N3dye_vib_restart_vec3.inp 18 1.0E-14 1720.504985 -N3dye_vib_restart_vec2.inp 18 1.0E-14 1434.156631 -N3dye_vib_restart_vec.inp 18 1.0E-14 1720.504999 -N3dye_vib_restart_vec4.inp 18 1.0E-14 1720.506967 +N3dye_geoopt.inp 7 1.0E-14 0.5616272352 +N3dye_vib_bfgs.inp 18 1e-05 1503.8296069999999 +N3dye_vib_bfgs2.inp 18 2e-08 1721.1518249999999 +N3dye_vib_inv_atoms.inp 18 1.0E-14 1434.154489 +N3dye_vib_restart_vec3.inp 18 1.0E-14 1720.504985 +N3dye_vib_restart_vec2.inp 18 1.0E-14 1434.156631 +N3dye_vib_restart_vec.inp 18 1.0E-14 1720.504999 +N3dye_vib_restart_vec4.inp 18 1.0E-14 1720.506967 #new linear scaling/fastest/more robust topology generator -JAC_gen.inp 2 1.0E-14 -125.33168188099999 -arginine.inp 2 4e-11 0.10945072437 -arginine0.inp 2 1.0E-14 0.115267385339E+00 -arginine_crossC.inp 2 1.0E-14 0.115267385339E+00 +JAC_gen.inp 2 1.0E-14 -125.33168188099999 +arginine.inp 2 4e-11 0.10945072437 +arginine0.inp 2 1.0E-14 0.115267385339E+00 +arginine_crossC.inp 2 1.0E-14 0.115267385339E+00 #new reordering algorithm -water_reord.inp 2 1.0E-14 0.183700943310E-02 -phenobenz.inp 2 1e-10 0.21873884825500001 -liquid.inp 2 1.0E-14 -0.857747949868E+02 +water_reord.inp 2 1.0E-14 0.183700943310E-02 +phenobenz.inp 2 1e-10 0.21873884825500001 +liquid.inp 2 1.0E-14 -0.857747949868E+02 #PSF EXT CHARMM -wat125.inp 2 1.0E-14 -0.201482786158E+01 -#General potential -argon_GENPOT.inp 2 1.0E-14 -0.211229954170E+00 -H2O-1-GENPOT.inp 2 1.0E-14 -0.170754712778E-03 -H2O-1-GENPOT-2.inp 2 1.0E-14 -0.170754712778E-03 +wat125.inp 2 1.0E-14 -0.201482786158E+01 +#General potential +argon_GENPOT.inp 2 1.0E-14 -0.211229954170E+00 +H2O-1-GENPOT.inp 2 1.0E-14 -0.170754712778E-03 +H2O-1-GENPOT-2.inp 2 1.0E-14 -0.170754712778E-03 #test colvar qparm -argon_GENPOT_fcc-ql.inp 2 1.0E-14 0.738884293119E+00 +argon_GENPOT_fcc-ql.inp 2 1.0E-14 0.738884293119E+00 # mixing -H2OFe-5_75.inp 2 1.0E-14 -0.464085736111E+01 +H2OFe-5_75.inp 2 1.0E-14 -0.464085736111E+01 # test energy_force runtime -acn-2.inp 0 -H2OFe-5_75-2.inp 0 -I3.inp 2 1.0E-14 0.130398739829E+02 +acn-2.inp 0 +H2OFe-5_75-2.inp 0 +I3.inp 2 1.0E-14 0.130398739829E+02 #TIP4P -water_tip4p.inp 2 1.0E-14 -0.111390529409E-01 +water_tip4p.inp 2 1.0E-14 -0.111390529409E-01 +#EOF diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES index 7d5e41c999..aa24e6b46e 100644 --- a/tests/Fist/regtest-6/TEST_FILES +++ b/tests/Fist/regtest-6/TEST_FILES @@ -1,42 +1,43 @@ #free energy calculation -NaCl_fe.inp 2 1.0E-14 0.127003379061E+01 +NaCl_fe.inp 2 1.0E-14 0.127003379061E+01 # new constraints distance_difference -water_3_ddist.inp 2 1.0E-14 0.124331490580E-01 +water_3_ddist.inp 2 1.0E-14 0.124331490580E-01 # distributed grid for spme/pme -JAC_distr.inp 2 1.0E-14 -123.353543684 -H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00 +JAC_distr.inp 2 1.0E-14 -123.353543684 +H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00 # Central Force Water test (Nir) -cf_genpot.inp 2 1.0E-14 -0.437747928494E+00 +cf_genpot.inp 2 1.0E-14 -0.437747928494E+00 # Tersoff potential test -Si_tersoff_rcut.inp 2 1.0E-14 -0.441068723056E+01 -Si_tersoff.inp 2 1.0E-14 -0.441068723056E+01 -Si_tersoff_2.inp 2 1.0E-14 -0.168775130786E+01 -Si_tersoff_3.inp 2 1.0E-14 -0.759727944846E+01 -C_tersoff.inp 2 1.0E-14 -0.971545611681E+02 +Si_tersoff_rcut.inp 2 1.0E-14 -0.441068723056E+01 +Si_tersoff.inp 2 1.0E-14 -0.441068723056E+01 +Si_tersoff_2.inp 2 1.0E-14 -0.168775130786E+01 +Si_tersoff_3.inp 2 1.0E-14 -0.759727944846E+01 +C_tersoff.inp 2 1.0E-14 -0.971545611681E+02 # New grouping colvar -ethene_colv1_g.inp 2 8e-10 0.0064656266809200004 -ethene_colv2_g.inp 2 5e-11 0.017674386846599999 -nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00 -water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01 -water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03 -water_3_dist_centers.inp 2 1.0E-14 0.123695356882E-03 -water_3_dist_centers2.inp 2 1.0E-14 0.111776817045E-02 -water_3_dist_centers3.inp 2 1.0E-14 0.396688628991E-02 +ethene_colv1_g.inp 2 8e-10 0.0064656266809200004 +ethene_colv2_g.inp 2 5e-11 0.017674386846599999 +nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00 +water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01 +water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03 +water_3_dist_centers.inp 2 1.0E-14 0.123695356882E-03 +water_3_dist_centers2.inp 2 1.0E-14 0.111776817045E-02 +water_3_dist_centers3.inp 2 1.0E-14 0.396688628991E-02 # more on pbc -cubane_15.inp 7 1.0E-14 0.1143720633 -cubane_0.inp 7 1.0E-14 0.1143720633 +cubane_15.inp 7 1.0E-14 0.1143720633 +cubane_0.inp 7 1.0E-14 0.1143720633 #fist debug run -cf_genpot_debug.inp 0 +cf_genpot_debug.inp 0 # buck-morse potential -uo2_buckmorse_nve.inp 2 1.0E-14 -0.507683890563E+02 +uo2_buckmorse_nve.inp 2 1.0E-14 -0.507683890563E+02 # colvar dist xyz component test -water_3_dist_xyz.inp 2 1.0E-14 0.367836190353E-03 -argon_ext.inp 2 1.0E-14 0.184419373617E-01 +water_3_dist_xyz.inp 2 1.0E-14 0.367836190353E-03 +argon_ext.inp 2 1.0E-14 0.184419373617E-01 #external potential on a selected list of atoms -extern_pot-test-01.inp 2 1.0E-14 -0.237349831229E+01 -extern_pot-test-02.inp 2 1.0E-14 -0.237349831229E+01 -extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01 +extern_pot-test-01.inp 2 1.0E-14 -0.237349831229E+01 +extern_pot-test-02.inp 2 1.0E-14 -0.237349831229E+01 +extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01 #Siepmann-Sprik potential test -siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01 -siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02 -siepmann_sprik_OH.inp 2 1.0E-14 -0.075739572366600005 +siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01 +siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02 +siepmann_sprik_OH.inp 2 1.0E-14 -0.075739572366600005 +#EOF diff --git a/tests/Fist/regtest-7-1/TEST_FILES b/tests/Fist/regtest-7-1/TEST_FILES index 7ccc3afcdf..7bba03336b 100644 --- a/tests/Fist/regtest-7-1/TEST_FILES +++ b/tests/Fist/regtest-7-1/TEST_FILES @@ -1,68 +1,69 @@ # Shell model NVE -uo2_shell_nve.inp 2 1.0E-14 -0.118520798627E+03 -uo2_shell_nve_r.inp 2 1.0E-14 -0.118527186788E+03 +uo2_shell_nve.inp 2 1.0E-14 -0.118520798627E+03 +uo2_shell_nve_r.inp 2 1.0E-14 -0.118527186788E+03 # Shell model NVT -uo2_shell_nvt.inp 2 1.0E-14 -0.118491617892E+03 -uo2_shell_nvt_res.inp 2 1.0E-14 -0.118452233677E+03 -uo2_shell_nvt_res_2.inp 2 1.0E-14 -0.118456366184E+03 +uo2_shell_nvt.inp 2 1.0E-14 -0.118491617892E+03 +uo2_shell_nvt_res.inp 2 1.0E-14 -0.118452233677E+03 +uo2_shell_nvt_res_2.inp 2 1.0E-14 -0.118456366184E+03 # Shell model NPT -uo2_shell_npti_b.inp 2 1.0E-14 -0.118474601750E+03 -uo2_shell_npti.inp 2 1.0E-14 -0.118479980258E+03 -uo2_shell_npt300.inp 2 1.0E-14 -0.118480543474E+03 -uo2_shell_npt_msd.inp 2 1.0E-14 -0.118500766505E+03 -uo2_nvt-1.inp 2 1.0E-14 -0.148187064345E+02 -uo2_nvt.inp 2 1.0E-14 -0.148123953364E+02 -uo2_nvt_0.inp 2 1.0E-14 -0.400382176035E+00 -uo2_nvt_1.inp 2 1.0E-14 -0.709095213213E+01 -uo2_nvt_2.inp 2 1.0E-14 -0.708697516574E+01 -uo2_nvt_3.inp 2 1.0E-14 -0.707933127356E+01 -uo2_nvt_4.inp 2 1.0E-14 -0.708325654905E+01 -uo2_shell_nvt_shnose.inp 2 1.0E-14 -0.118490839488E+03 -uo2_shell_nvt_shnose_r.inp 2 1.0E-14 -0.118456979583E+03 -uo2_shell_nvt_shnose_b.inp 2 1.0E-14 -0.118480159371E+03 -uo2_shell_nvt_shnose_c.inp 2 1.0E-14 -0.118482609833E+03 -uo2_shell_nvt_shnosemass.inp 2 1.0E-14 -0.118480159371E+03 -uo2_shell_nvt_shnosemass_r.inp 2 1.0E-14 -0.118439337147E+03 -uo2_shell_nve_shnose.inp 2 1.0E-14 -0.118486599707E+03 +uo2_shell_npti_b.inp 2 1.0E-14 -0.118474601750E+03 +uo2_shell_npti.inp 2 1.0E-14 -0.118479980258E+03 +uo2_shell_npt300.inp 2 1.0E-14 -0.118480543474E+03 +uo2_shell_npt_msd.inp 2 1.0E-14 -0.118500766505E+03 +uo2_nvt-1.inp 2 1.0E-14 -0.148187064345E+02 +uo2_nvt.inp 2 1.0E-14 -0.148123953364E+02 +uo2_nvt_0.inp 2 1.0E-14 -0.400382176035E+00 +uo2_nvt_1.inp 2 1.0E-14 -0.709095213213E+01 +uo2_nvt_2.inp 2 1.0E-14 -0.708697516574E+01 +uo2_nvt_3.inp 2 1.0E-14 -0.707933127356E+01 +uo2_nvt_4.inp 2 1.0E-14 -0.708325654905E+01 +uo2_shell_nvt_shnose.inp 2 1.0E-14 -0.118490839488E+03 +uo2_shell_nvt_shnose_r.inp 2 1.0E-14 -0.118456979583E+03 +uo2_shell_nvt_shnose_b.inp 2 1.0E-14 -0.118480159371E+03 +uo2_shell_nvt_shnose_c.inp 2 1.0E-14 -0.118482609833E+03 +uo2_shell_nvt_shnosemass.inp 2 1.0E-14 -0.118480159371E+03 +uo2_shell_nvt_shnosemass_r.inp 2 1.0E-14 -0.118439337147E+03 +uo2_shell_nve_shnose.inp 2 1.0E-14 -0.118486599707E+03 # Temperature_per kind -uo2_shell_nvt_tkind.inp 2 1.0E-14 -0.118491617892E+03 -uo2_shell_nvt_tkind_1.inp 2 1.0E-14 -0.118491617892E+03 +uo2_shell_nvt_tkind.inp 2 1.0E-14 -0.118491617892E+03 +uo2_shell_nvt_tkind_1.inp 2 1.0E-14 -0.118491617892E+03 # CSVR Thermostat -uo2_shell_nvt_shCSVR.inp 2 1.0E-14 -0.118475372005E+03 -uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0E-14 -0.118490839488E+03 -uo2_shell_nvt_shCSVR_R.inp 2 1.0E-14 -0.118434129293E+03 +uo2_shell_nvt_shCSVR.inp 2 1.0E-14 -0.118475372005E+03 +uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0E-14 -0.118490839488E+03 +uo2_shell_nvt_shCSVR_R.inp 2 1.0E-14 -0.118434129293E+03 #npe ensemble -uo2_shell_npe_1.inp 2 1.0E-14 -0.118520483143E+03 -uo2_shell_npe_2.inp 2 1.0E-14 -0.118483192177E+03 -uo2_shell_npe_2res.inp 2 1.0E-14 -0.118447611436E+03 -uo2_shell_npe_3.inp 2 1.0E-14 -0.118512674801E+03 -uo2_shell_npe_4.inp 2 1.0E-14 -0.118512945670E+03 -uo2_shell_npe_5.inp 2 1.0E-14 -0.118481755547E+03 -uo2_shell_npe_6.inp 2 1.0E-14 -0.118483273824E+03 +uo2_shell_npe_1.inp 2 1.0E-14 -0.118520483143E+03 +uo2_shell_npe_2.inp 2 1.0E-14 -0.118483192177E+03 +uo2_shell_npe_2res.inp 2 1.0E-14 -0.118447611436E+03 +uo2_shell_npe_3.inp 2 1.0E-14 -0.118512674801E+03 +uo2_shell_npe_4.inp 2 1.0E-14 -0.118512945670E+03 +uo2_shell_npe_5.inp 2 1.0E-14 -0.118481755547E+03 +uo2_shell_npe_6.inp 2 1.0E-14 -0.118483273824E+03 #Variable time step -uo2_shell_nve_vdt.inp 2 1.0E-14 -0.118528714746E+03 -uo2_shell_nve_vdt_r.inp 2 1.0E-14 -0.118525319398E+03 -uo2_shell_npt_vdt.inp 2 1.0E-14 -0.118264970082E+03 -uo2_shell_npt_vdt_2.inp 2 1.0E-14 -0.117998080269E+03 +uo2_shell_nve_vdt.inp 2 1.0E-14 -0.118528714746E+03 +uo2_shell_nve_vdt_r.inp 2 1.0E-14 -0.118525319398E+03 +uo2_shell_npt_vdt.inp 2 1.0E-14 -0.118264970082E+03 +uo2_shell_npt_vdt_2.inp 2 1.0E-14 -0.117998080269E+03 #Check on shell-core distance -uo2_shell_nve_dsc.inp 2 1.0E-14 -0.117674397581E+03 -uo2_shell_npt_dsc.inp 2 1.0E-14 -0.118068236454E+03 +uo2_shell_nve_dsc.inp 2 1.0E-14 -0.117674397581E+03 +uo2_shell_npt_dsc.inp 2 1.0E-14 -0.118068236454E+03 #ZBL repulsive term for core-core and shell-core interactions -uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03 +uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03 # thermal regions -uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03 +uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03 # Geometry optimisation for core-shell model -UO2-4x4x4-core-forces.inp 43 1.0E-14 0 -UO2-4x4x4-core-shell-debug.inp 42 1e+00 -UO2-4x4x4-shell-forces.inp 44 1.0E-14 0 +UO2-4x4x4-core-forces.inp 43 1.0E-14 0 +UO2-4x4x4-core-shell-debug.inp 42 1e+00 +UO2-4x4x4-shell-forces.inp 44 1.0E-14 0 # Automatic fitting of the BUCK4RANGES polynomials -UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961 +UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961 # Connectivity user -UO2-2x2x2-conn_user.inp 47 1.0E-14 1 -UO2-2x2x2-conn_user_nvt.inp 2 1.0E-14 -0.774510363915E+02 +UO2-2x2x2-conn_user.inp 47 1.0E-14 1 +UO2-2x2x2-conn_user_nvt.inp 2 1.0E-14 -0.774510363915E+02 # Read CP2K COORD section from an external file, optionally disable all exclusion lists -UO2-2x2x2-coord-0.inp 11 1.0E-14 -77.461096471996356 -UO2-2x2x2-coord-1.inp 11 1.0E-14 -77.461096471996356 -UO2-2x2x2-coord-2.inp 11 1.0E-14 -77.461096471996385 -UO2-2x2x2-coord-3.inp 11 1.0E-14 -77.461096471996257 -UO2-2x2x2-coord-scaled-1.inp 11 4e-14 -77.461096482422832 +UO2-2x2x2-coord-0.inp 11 1.0E-14 -77.461096471996356 +UO2-2x2x2-coord-1.inp 11 1.0E-14 -77.461096471996356 +UO2-2x2x2-coord-2.inp 11 1.0E-14 -77.461096471996385 +UO2-2x2x2-coord-3.inp 11 1.0E-14 -77.461096471996257 +UO2-2x2x2-coord-scaled-1.inp 11 4e-14 -77.461096482422832 +#EOF diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES index 8e25bb8cee..6bbddd1ffd 100644 --- a/tests/Fist/regtest-7-2/TEST_FILES +++ b/tests/Fist/regtest-7-2/TEST_FILES @@ -1,69 +1,70 @@ -UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359 -UO2-2x2x2-coord-scaled-3.inp 11 7e-14 -77.461096482422946 +UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359 +UO2-2x2x2-coord-scaled-3.inp 11 7e-14 -77.461096482422946 # Binary restart file -UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725 -UO2-2x2x2-binary_restart-3.inp 11 1.0E-14 -77.401272663672373 -UO2-2x2x2-binary_restart-4.inp 11 1.0E-14 -77.384190547741795 -UO2-2x2x2-binary_restart-cs-1.inp 11 1.0E-14 -118.496049328333186 -UO2-2x2x2-binary_restart-cs-2.inp 11 1.0E-14 -118.466826928839851 -UO2-2x2x2-binary_restart-cs-3.inp 11 1.0E-14 -118.436664461699593 -UO2-2x2x2-binary_restart-cs-4.inp 11 1.0E-14 -118.419916184934948 -UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0E-14 -77.451036422535751 -UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0E-14 -77.426818554410275 -UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0E-14 -77.401271299843842 -UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0E-14 -77.384189078997920 -UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0E-14 -118.496049653055763 -UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0E-14 -118.466826735735538 -UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0E-14 -118.436663515106090 -UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0E-14 -118.419914424522517 +UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238 +UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725 +UO2-2x2x2-binary_restart-3.inp 11 1.0E-14 -77.401272663672373 +UO2-2x2x2-binary_restart-4.inp 11 1.0E-14 -77.384190547741795 +UO2-2x2x2-binary_restart-cs-1.inp 11 1.0E-14 -118.496049328333186 +UO2-2x2x2-binary_restart-cs-2.inp 11 1.0E-14 -118.466826928839851 +UO2-2x2x2-binary_restart-cs-3.inp 11 1.0E-14 -118.436664461699593 +UO2-2x2x2-binary_restart-cs-4.inp 11 1.0E-14 -118.419916184934948 +UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0E-14 -77.451036422535751 +UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0E-14 -77.426818554410275 +UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0E-14 -77.401271299843842 +UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0E-14 -77.384189078997920 +UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0E-14 -118.496049653055763 +UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0E-14 -118.466826735735538 +UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0E-14 -118.436663515106090 +UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0E-14 -118.419914424522517 # Switch from ASCII to binary restart file -UO2-switch2binary_restart-1.inp 11 1.0E-14 -77.426302152735047 -UO2-switch2binary_restart-2.inp 11 1.0E-14 -77.379440574247923 -UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030 +UO2-switch2binary_restart-1.inp 11 1.0E-14 -77.426302152735047 +UO2-switch2binary_restart-2.inp 11 1.0E-14 -77.379440574247923 +UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030 # Binary restart for shell thermostats -UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10 -118.42118409576369 -UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09 -118.43760091155949 -UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09 -118.4369699187377 -UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09 -118.44029788929353 +UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10 -118.42118409576369 +UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09 -118.43760091155949 +UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09 -118.4369699187377 +UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09 -118.44029788929353 # Non-harmonic core-shell spring potential -UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927 +UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927 # GENPOT: Enable units for parameter values -UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159 +UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159 # Switch ensemble with binary restart file -UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0E-14 -77.447361627232752 -UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0E-14 -77.423550550309457 -UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0E-14 -118.496676418722132 -UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0E-14 -118.46820095021982 -UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0E-14 -77.451043466455289 -UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0E-14 -77.422933585101291 -UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0E-14 -118.508379553618425 -UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0E-14 -118.506726020459837 +UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0E-14 -77.447361627232752 +UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0E-14 -77.423550550309457 +UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0E-14 -118.496676418722132 +UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0E-14 -118.46820095021982 +UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0E-14 -77.451043466455289 +UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0E-14 -77.422933585101291 +UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0E-14 -118.508379553618425 +UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0E-14 -118.506726020459837 # Cascade section -UO2-2x2x2-cascade-1.inp 11 4e-13 -77.223324647986928 +UO2-2x2x2-cascade-1.inp 11 4e-13 -77.223324647986928 # Enable binary restart with core-shell potential from a non-core-shell potential and vice versa -UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289 -UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780 -UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0E-14 -77.400354384089582 -UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0E-14 -118.463066793266336 -UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0E-14 -77.402157165972909 -UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0E-14 -77.447361627232752 -UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0E-14 -118.468476040377197 -UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0E-14 -77.400614122543701 -UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0E-14 -77.451036391549238 -UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0E-14 -118.463067373915493 -UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288 +UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289 +UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780 +UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0E-14 -77.400354384089582 +UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0E-14 -77.451036391549238 +UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0E-14 -118.463066793266336 +UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0E-14 -77.402157165972909 +UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0E-14 -77.447361627232752 +UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0E-14 -118.468476040377197 +UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0E-14 -77.400614122543701 +UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0E-14 -77.451036391549238 +UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0E-14 -118.463067373915493 +UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288 # Fix (BFGS) geometry optimisation for shell models -UO2-2x2x2-geo_opt-bfgs.inp 11 1.0E-14 -77.448416774070523 -UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074 -UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0E-14 -77.448416774070864 -UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13 -118.53015882785337 -UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585 -UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791 +UO2-2x2x2-geo_opt-bfgs.inp 11 1.0E-14 -77.448416774070523 +UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074 +UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0E-14 -77.448416774070864 +UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13 -118.53015882785337 +UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585 +UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791 # Enable fixed atom constraint for core-shell models -UO2-4x4x4-fixd.inp 11 9e-14 -619.588154772236749 -UO2-4x4x4-cs-fixd.inp 43 1.0E-14 0.008410 -UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-14 0.017655 -UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-14 0.041076 -UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-14 0.021386 +UO2-4x4x4-fixd.inp 11 9e-14 -619.588154772236749 +UO2-4x4x4-cs-fixd.inp 43 1.0E-14 0.008410 +UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-14 0.017655 +UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-14 0.041076 +UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-14 0.021386 +#EOF diff --git a/tests/Fist/regtest-8/TEST_FILES b/tests/Fist/regtest-8/TEST_FILES index 776b4c0a7f..6ccf24004b 100644 --- a/tests/Fist/regtest-8/TEST_FILES +++ b/tests/Fist/regtest-8/TEST_FILES @@ -1,8 +1,9 @@ # GROMOS TOPOLOGY AND CONNECTIVITY TESTS -G87.inp 2 1.0E-14 -0.145433971013E+01 -G87_2.inp 2 1.0E-14 -0.145433971013E+01 -G96.inp 2 1.0E-14 -0.136974966200E+01 -G96_ei_scale.inp 2 1.0E-14 -0.145768067252E+01 -water.inp 2 9e-12 -2.17671791223e-05 -water_vel.inp 2 6e-12 0.000326955141886 -water_2.inp 2 1.0E-14 0.210987116850E-02 +G87.inp 2 1.0E-14 -0.145433971013E+01 +G87_2.inp 2 1.0E-14 -0.145433971013E+01 +G96.inp 2 1.0E-14 -0.136974966200E+01 +G96_ei_scale.inp 2 1.0E-14 -0.145768067252E+01 +water.inp 2 9e-12 -2.17671791223e-05 +water_vel.inp 2 6e-12 0.000326955141886 +water_2.inp 2 1.0E-14 0.210987116850E-02 +#EOF diff --git a/tests/Fist/regtest-9/TEST_FILES b/tests/Fist/regtest-9/TEST_FILES index ee3e1ebb9f..f34aec7e23 100644 --- a/tests/Fist/regtest-9/TEST_FILES +++ b/tests/Fist/regtest-9/TEST_FILES @@ -1,14 +1,15 @@ # CSVR thermostat -H2O-32_NVT_CSVR_globF.inp 2 1.0E-14 -0.594494369558E+00 -H2O-32_NVT_CSVR_glob.inp 2 1.0E-14 -0.606158760439E+00 -H2O-32_NVT_CSVR_globR.inp 2 1.0E-14 -0.594494370364E+00 -H2O-32_NVT_CSVR_massF.inp 2 1.0E-14 -0.403115665698E+00 -H2O-32_NVT_CSVR_mass.inp 2 1.0E-14 -0.441280362084E+00 -H2O-32_NVT_CSVR_massR.inp 2 1.0E-14 -0.403115665698E+00 -H2O-32_NVT_CSVR_molF.inp 2 1.0E-14 -0.606477300601E+00 -H2O-32_NVT_CSVR_mol.inp 2 1.0E-14 -0.608903932690E+00 -H2O-32_NVT_CSVR_molR.inp 2 1.0E-14 -0.606477301121E+00 -H2O-32_NPT_CVSR.inp 2 1.0E-14 -0.599486060226E+00 -H2O-32_NPT_CVSR_R.inp 2 1.0E-14 -0.603458129778E+00 -H2O-32_NPT_CVSR_NOSE.inp 2 1.0E-14 -0.598703932963E+00 -H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0E-14 -0.609158139561E+00 +H2O-32_NVT_CSVR_globF.inp 2 1.0E-14 -0.594494369558E+00 +H2O-32_NVT_CSVR_glob.inp 2 1.0E-14 -0.606158760439E+00 +H2O-32_NVT_CSVR_globR.inp 2 1.0E-14 -0.594494370364E+00 +H2O-32_NVT_CSVR_massF.inp 2 1.0E-14 -0.403115665698E+00 +H2O-32_NVT_CSVR_mass.inp 2 1.0E-14 -0.441280362084E+00 +H2O-32_NVT_CSVR_massR.inp 2 1.0E-14 -0.403115665698E+00 +H2O-32_NVT_CSVR_molF.inp 2 1.0E-14 -0.606477300601E+00 +H2O-32_NVT_CSVR_mol.inp 2 1.0E-14 -0.608903932690E+00 +H2O-32_NVT_CSVR_molR.inp 2 1.0E-14 -0.606477301121E+00 +H2O-32_NPT_CVSR.inp 2 1.0E-14 -0.599486060226E+00 +H2O-32_NPT_CVSR_R.inp 2 1.0E-14 -0.603458129778E+00 +H2O-32_NPT_CVSR_NOSE.inp 2 1.0E-14 -0.598703932963E+00 +H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0E-14 -0.609158139561E+00 +#EOF diff --git a/tests/Fist/regtest-excl-G/TEST_FILES b/tests/Fist/regtest-excl-G/TEST_FILES index 252c30aaf2..a578fcfe4b 100644 --- a/tests/Fist/regtest-excl-G/TEST_FILES +++ b/tests/Fist/regtest-excl-G/TEST_FILES @@ -4,67 +4,68 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0E-14 -0.063879789065085 -ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0E-14 -0.047447252649433 -ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0E-14 -0.041088956064663 -ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0E-14 -0.057521492659697 -ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0E-14 -0.048573877255555 -ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0E-14 -0.032141340839903 -ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0E-14 -0.025787659679435 -ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0E-14 -0.042220196274469 -ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0E-14 -0.045925226164509 -ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0E-14 -0.029492689748857 -ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0E-14 -0.023142340851516 -ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0E-14 -0.039574877446549 -ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0E-14 -0.045839090467255 -ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0E-14 -0.029406554051603 -ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0E-14 -0.023056350669822 -ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0E-14 -0.039488887264855 -ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0E-14 -0.035821910024322 -ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0E-14 -0.031582460516117 -ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0E-14 -0.027340872855647 -ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0E-14 -0.031580322453294 -ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0E-14 -0.020515998214792 -ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0E-14 -0.016276548706587 -ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0E-14 -0.012039576470418 -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0E-14 -0.016279026068066 -ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0E-14 -0.017867347123746 -ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0E-14 -0.013627897615541 -ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0E-14 -0.009394257642499 -ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0E-14 -0.013633707240146 -ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0E-14 -0.017781211426492 -ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0E-14 -0.013541761918287 -ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0E-14 -0.009308267460805 -ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0E-14 -0.013547717058452 -ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0E-14 -0.021292989615903 -ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0E-14 -0.019827415407600 -ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0E-14 -0.018760891088475 -ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0E-14 -0.020226465296415 -ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0E-14 -0.005987077806373 -ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0E-14 -0.004521503598070 -ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0E-14 -0.003459594703247 -ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0E-14 -0.004925168911187 -ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0E-14 -0.003338426715327 -ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0E-14 -0.001872852507024 -ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0E-14 -0.000814275875328 -ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0E-14 -0.002279850083268 -ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0E-14 -0.003252291018073 -ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0E-14 -0.001786716809771 -ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -0.000728285693633 -ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0E-14 -0.002193859901574 -ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0E-14 -0.013785969306490 -ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0E-14 -0.013785969306494 -ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0E-14 -0.015365331029956 -ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0E-14 -0.015365331029952 -ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0E-14 0.001519942503040 -ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0E-14 0.001519942503036 -ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0E-14 -0.000064034644727 -ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0E-14 -0.000064034644724 -ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0E-14 0.004168593594086 -ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0E-14 0.004168593594083 -ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0E-14 0.002581284183192 -ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0E-14 0.002581284183195 -ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0E-14 0.004254729291340 -ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0E-14 0.004254729291336 -ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0E-14 0.002667274364886 -ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0E-14 0.002667274364889 +ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0E-14 -0.063879789065085 +ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0E-14 -0.047447252649433 +ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0E-14 -0.041088956064663 +ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0E-14 -0.057521492659697 +ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0E-14 -0.048573877255555 +ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0E-14 -0.032141340839903 +ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0E-14 -0.025787659679435 +ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0E-14 -0.042220196274469 +ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0E-14 -0.045925226164509 +ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0E-14 -0.029492689748857 +ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0E-14 -0.023142340851516 +ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0E-14 -0.039574877446549 +ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0E-14 -0.045839090467255 +ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0E-14 -0.029406554051603 +ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0E-14 -0.023056350669822 +ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0E-14 -0.039488887264855 +ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0E-14 -0.035821910024322 +ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0E-14 -0.031582460516117 +ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0E-14 -0.027340872855647 +ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0E-14 -0.031580322453294 +ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0E-14 -0.020515998214792 +ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0E-14 -0.016276548706587 +ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0E-14 -0.012039576470418 +ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0E-14 -0.016279026068066 +ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0E-14 -0.017867347123746 +ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0E-14 -0.013627897615541 +ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0E-14 -0.009394257642499 +ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0E-14 -0.013633707240146 +ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0E-14 -0.017781211426492 +ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0E-14 -0.013541761918287 +ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0E-14 -0.009308267460805 +ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0E-14 -0.013547717058452 +ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0E-14 -0.021292989615903 +ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0E-14 -0.019827415407600 +ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0E-14 -0.018760891088475 +ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0E-14 -0.020226465296415 +ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0E-14 -0.005987077806373 +ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0E-14 -0.004521503598070 +ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0E-14 -0.003459594703247 +ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0E-14 -0.004925168911187 +ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0E-14 -0.003338426715327 +ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0E-14 -0.001872852507024 +ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0E-14 -0.000814275875328 +ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0E-14 -0.002279850083268 +ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0E-14 -0.003252291018073 +ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0E-14 -0.001786716809771 +ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -0.000728285693633 +ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0E-14 -0.002193859901574 +ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0E-14 -0.013785969306490 +ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0E-14 -0.013785969306494 +ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0E-14 -0.015365331029956 +ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0E-14 -0.015365331029952 +ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0E-14 0.001519942503040 +ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0E-14 0.001519942503036 +ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0E-14 -0.000064034644727 +ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0E-14 -0.000064034644724 +ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0E-14 0.004168593594086 +ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0E-14 0.004168593594083 +ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0E-14 0.002581284183192 +ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0E-14 0.002581284183195 +ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0E-14 0.004254729291340 +ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0E-14 0.004254729291336 +ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0E-14 0.002667274364886 +ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0E-14 0.002667274364889 +#EOF diff --git a/tests/Fist/regtest-excl-R/TEST_FILES b/tests/Fist/regtest-excl-R/TEST_FILES index 1441df7d97..7c2e00d3ec 100644 --- a/tests/Fist/regtest-excl-R/TEST_FILES +++ b/tests/Fist/regtest-excl-R/TEST_FILES @@ -4,67 +4,68 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -0.067825285296427 -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -0.051399456590101 -ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0E-14 -0.041787424987134 -ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0E-14 -0.058213303930123 -ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0E-14 -0.052519373486897 -ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -0.036093544780570 -ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0E-14 -0.026486128601906 -ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0E-14 -0.042912007544895 -ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0E-14 -0.049870722395851 -ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0E-14 -0.033444893689524 -ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0E-14 -0.023840809773987 -ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0E-14 -0.040266688716976 -ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0E-14 -0.049784586698598 -ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0E-14 -0.033358757992271 -ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0E-14 -0.023754819592293 -ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -0.040180698535282 -ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0E-14 -0.039767406255664 -ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0E-14 -0.035534664456785 -ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0E-14 -0.028039341778118 -ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0E-14 -0.032272133723720 -ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0E-14 -0.024461494446134 -ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -0.020228752647254 -ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0E-14 -0.012738045392889 -ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0E-14 -0.016970837338492 -ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0E-14 -0.021812843355088 -ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0E-14 -0.017580101556208 -ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0E-14 -0.010092726564970 -ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0E-14 -0.014325518510573 -ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0E-14 -0.021726707657834 -ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0E-14 -0.017493965858955 -ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0E-14 -0.010006736383276 -ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13 -0.014239528328878001 -ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0E-14 -0.025238485847246 -ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0E-14 -0.023779619348268 -ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0E-14 -0.019459360010946 -ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0E-14 -0.020918276566842 -ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0E-14 -0.009932574037716 -ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0E-14 -0.008473707538738 -ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0E-14 -0.004158063625718 -ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0E-14 -0.005616980181613 -ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0E-14 -0.007283922946670 -ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0E-14 -0.005825056447692 -ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 -0.001512744797799 -ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694 -ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416 -ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438 -ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104 -ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000 -ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833 -ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161 -ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0E-14 -0.016063799952427 -ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0E-14 -0.016057142300378 -ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0E-14 -0.002425553728303 -ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0E-14 -0.002432261437631 -ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0E-14 -0.000762503567198 -ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0E-14 -0.000755845915150 -ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 0.000223097362743 -ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0E-14 0.000216389653415 -ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0E-14 0.001882815260721 -ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0E-14 0.001889472912769 -ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0E-14 0.000309233059997 -ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0E-14 0.000302525350669 -ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0E-14 0.001968805442415 -ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0E-14 0.001975463094463 +ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -0.067825285296427 +ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -0.051399456590101 +ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0E-14 -0.041787424987134 +ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0E-14 -0.058213303930123 +ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0E-14 -0.052519373486897 +ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -0.036093544780570 +ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0E-14 -0.026486128601906 +ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0E-14 -0.042912007544895 +ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0E-14 -0.049870722395851 +ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0E-14 -0.033444893689524 +ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0E-14 -0.023840809773987 +ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0E-14 -0.040266688716976 +ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0E-14 -0.049784586698598 +ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0E-14 -0.033358757992271 +ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0E-14 -0.023754819592293 +ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -0.040180698535282 +ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0E-14 -0.039767406255664 +ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0E-14 -0.035534664456785 +ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0E-14 -0.028039341778118 +ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0E-14 -0.032272133723720 +ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0E-14 -0.024461494446134 +ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -0.020228752647254 +ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0E-14 -0.012738045392889 +ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0E-14 -0.016970837338492 +ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0E-14 -0.021812843355088 +ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0E-14 -0.017580101556208 +ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0E-14 -0.010092726564970 +ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0E-14 -0.014325518510573 +ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0E-14 -0.021726707657834 +ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0E-14 -0.017493965858955 +ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0E-14 -0.010006736383276 +ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13 -0.014239528328878001 +ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0E-14 -0.025238485847246 +ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0E-14 -0.023779619348268 +ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0E-14 -0.019459360010946 +ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0E-14 -0.020918276566842 +ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0E-14 -0.009932574037716 +ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0E-14 -0.008473707538738 +ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0E-14 -0.004158063625718 +ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0E-14 -0.005616980181613 +ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0E-14 -0.007283922946670 +ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0E-14 -0.005825056447692 +ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 -0.001512744797799 +ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694 +ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416 +ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438 +ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104 +ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000 +ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833 +ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161 +ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0E-14 -0.016063799952427 +ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0E-14 -0.016057142300378 +ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0E-14 -0.002425553728303 +ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0E-14 -0.002432261437631 +ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0E-14 -0.000762503567198 +ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0E-14 -0.000755845915150 +ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 0.000223097362743 +ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0E-14 0.000216389653415 +ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0E-14 0.001882815260721 +ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0E-14 0.001889472912769 +ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0E-14 0.000309233059997 +ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0E-14 0.000302525350669 +ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0E-14 0.001968805442415 +ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0E-14 0.001975463094463 +#EOF diff --git a/tests/Fist/regtest-gauss/TEST_FILES b/tests/Fist/regtest-gauss/TEST_FILES index 8811fa9101..744685daeb 100644 --- a/tests/Fist/regtest-gauss/TEST_FILES +++ b/tests/Fist/regtest-gauss/TEST_FILES @@ -8,29 +8,30 @@ # and also of gaussian ions/shells and point shells. the energy # obtained with a python script is included in the first line # of each input -gsscs-gsscs.inp 11 1.0E-14 -0.157193249321371 -gss-gsscs.inp 11 1.0E-14 -0.178953914220066 -gss-gss.inp 11 1.0E-14 -0.141427140569007 -gss-pntcs.inp 11 1.0E-14 -0.166636417376163 -pntcs-gsscs.inp 11 1.0E-14 -0.206348926910702 -pntcs-pntcs.inp 11 1.0E-14 -0.202570939121215 -pnt-gsscs.inp 11 1.0E-14 -0.213789292944910 -pnt-gss.inp 11 1.0E-14 -0.191065289715061 -pnt-pntcs.inp 11 1.0E-14 -0.206857725628395 -pnt-pnt.inp 11 1.0E-14 -0.205901899421172 +gsscs-gsscs.inp 11 1.0E-14 -0.157193249321371 +gss-gsscs.inp 11 1.0E-14 -0.178953914220066 +gss-gss.inp 11 1.0E-14 -0.141427140569007 +gss-pntcs.inp 11 1.0E-14 -0.166636417376163 +pntcs-gsscs.inp 11 1.0E-14 -0.206348926910702 +pntcs-pntcs.inp 11 1.0E-14 -0.202570939121215 +pnt-gsscs.inp 11 1.0E-14 -0.213789292944910 +pnt-gss.inp 11 1.0E-14 -0.191065289715061 +pnt-pntcs.inp 11 1.0E-14 -0.206857725628395 +pnt-pnt.inp 11 1.0E-14 -0.205901899421172 # manually checked the SR contribution to the electrostatic energy -gcd.gcd.inp 11 1.0E-14 -0.237489897094127 -gcd.pcd.inp 11 1.0E-14 -0.210803365501400 -gc_.gcd.inp 11 1.0E-14 -0.195304427242750 -gc_.gq_.inp 11 1.0E-14 -0.240496263356153 -gc_.pcd.inp 11 1.0E-14 -0.186788602367862 -g_d.g_d.inp 11 1.0E-14 0.002890736790409 -g_d.p_d.inp 11 1.0E-14 0.001676117356686 -pcd.gcd.inp 11 1.0E-14 -0.210803365501400 -pcd.pcd.inp 11 1.0E-14 -0.247802765044786 -pc_.gcd.inp 11 1.0E-14 -0.186788602367862 -pc_.gq_.inp 11 1.0E-14 -0.212546527552354 -pc_.pcd.inp 11 1.0E-14 -0.190337985083343 -pc_.pq_.inp 11 1.0E-14 -0.251871329336476 -p_d.g_d.inp 11 1.0E-14 0.001676117356686 -p_d.p_d.inp 11 1.0E-14 0.003912081049702 +gcd.gcd.inp 11 1.0E-14 -0.237489897094127 +gcd.pcd.inp 11 1.0E-14 -0.210803365501400 +gc_.gcd.inp 11 1.0E-14 -0.195304427242750 +gc_.gq_.inp 11 1.0E-14 -0.240496263356153 +gc_.pcd.inp 11 1.0E-14 -0.186788602367862 +g_d.g_d.inp 11 1.0E-14 0.002890736790409 +g_d.p_d.inp 11 1.0E-14 0.001676117356686 +pcd.gcd.inp 11 1.0E-14 -0.210803365501400 +pcd.pcd.inp 11 1.0E-14 -0.247802765044786 +pc_.gcd.inp 11 1.0E-14 -0.186788602367862 +pc_.gq_.inp 11 1.0E-14 -0.212546527552354 +pc_.pcd.inp 11 1.0E-14 -0.190337985083343 +pc_.pq_.inp 11 1.0E-14 -0.251871329336476 +p_d.g_d.inp 11 1.0E-14 0.001676117356686 +p_d.p_d.inp 11 1.0E-14 0.003912081049702 +#EOF diff --git a/tests/Fist/regtest-opt/TEST_FILES b/tests/Fist/regtest-opt/TEST_FILES index 1bb91034fc..103a8b7688 100644 --- a/tests/Fist/regtest-opt/TEST_FILES +++ b/tests/Fist/regtest-opt/TEST_FILES @@ -4,50 +4,51 @@ # for details see cp2k/tools/do_regtest # # Geometry optimisation -geo_opt_bfgs.inp 11 1.0E-14 -35.282422070543703 -geo_opt_cg_2pnt.inp 11 2e-14 -35.282422123859703 -geo_opt_cg_fit.inp 11 1.0E-14 -35.2824221258401 -geo_opt_cg_gold.inp 11 1.0E-14 -35.282422125930793 -geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856 +geo_opt_bfgs.inp 11 1.0E-14 -35.282422070543703 +geo_opt_cg_2pnt.inp 11 2e-14 -35.282422123859703 +geo_opt_cg_fit.inp 11 1.0E-14 -35.2824221258401 +geo_opt_cg_gold.inp 11 1.0E-14 -35.282422125930793 +geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856 # Direct cell optimisation (combined geometry and cell optimiser) -cell_opt_direct_bfgs.inp 11 1.0E-14 -35.644084205321462 -cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -35.644084205340675 -cell_opt_direct_cg_gold.inp 11 2e-14 -35.644084195146633 -cell_opt_direct_lbfgs.inp 11 1E-11 -35.644084204213243 +cell_opt_direct_bfgs.inp 11 1.0E-14 -35.644084205321462 +cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -35.644084205340675 +cell_opt_direct_cg_gold.inp 11 2e-14 -35.644084195146633 +cell_opt_direct_lbfgs.inp 11 1E-11 -35.644084204213243 # Cell optimisation -cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -35.644084174653557 -cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -35.644084152053679 -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 -35.644084203937524 -cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -35.644084203808582 -cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -35.644084195558335 +cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -35.644084174653557 +cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -35.644084152053679 +cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 -35.644084203937524 +cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -35.644084203808582 +cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -35.644084195558335 # Geometry optimisation using core-shell models -cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950 -cs_geo_opt_cg_2pnt.inp 11 1.0E-14 -34.165775860241943 -cs_geo_opt_cg_fit.inp 11 1.0E-14 -34.165775838192260 -cs_geo_opt_cg_gold.inp 11 1.0E-14 -34.165775835825670 -cs_geo_opt_lbfgs.inp 11 1.0E-14 -34.165775670048319 +cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950 +cs_geo_opt_cg_2pnt.inp 11 1.0E-14 -34.165775860241943 +cs_geo_opt_cg_fit.inp 11 1.0E-14 -34.165775838192260 +cs_geo_opt_cg_gold.inp 11 1.0E-14 -34.165775835825670 +cs_geo_opt_lbfgs.inp 11 1.0E-14 -34.165775670048319 # Direct cell optimisation using core-shell models -cs_cell_opt_direct_bfgs.inp 11 1.0E-14 -34.187395867233498 -cs_cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -34.187395869049013 -cs_cell_opt_direct_cg_gold.inp 11 5e-11 -34.187395868578747 -cs_cell_opt_direct_lbfgs.inp 11 1.0E-14 -34.18739586621215 +cs_cell_opt_direct_bfgs.inp 11 1.0E-14 -34.187395867233498 +cs_cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -34.187395869049013 +cs_cell_opt_direct_cg_gold.inp 11 5e-11 -34.187395868578747 +cs_cell_opt_direct_lbfgs.inp 11 1.0E-14 -34.18739586621215 # Cell optimisation using core-shell models -cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -34.187394923767854 -cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08 -34.187395701823966 -cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12 -34.187395859433593 -cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -34.187395863249009 -cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -34.187395819688689 +cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -34.187394923767854 +cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08 -34.187395701823966 +cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12 -34.187395859433593 +cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -34.187395863249009 +cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -34.187395819688689 # Test parsing of products -mc_cs_geo_opt_lbfgs.inp 11 2e-14 -136.663104867266583 +mc_cs_geo_opt_lbfgs.inp 11 2e-14 -136.663104867266583 # Cell symmetry constraint -cell_sym_cubic.inp 11 1e-10 -129.12247913626771 -cell_sym_hexagonal.inp 11 4e-09 -129.05206532770148 -cell_sym_monoclinic.inp 11 3e-09 -129.28637033131494 -cell_sym_none.inp 11 4e-09 -129.28637032411459 -cell_sym_orthorhombic.inp 11 1E-11 -129.28636945323004 -cell_sym_rhombohedral.inp 11 1E-13 -129.03437105082563 -cell_sym_tetragonal_ab.inp 11 2e-09 -129.2369243617301 -cell_sym_tetragonal_ac.inp 11 2e-08 -129.22195126442756 -cell_sym_tetragonal_bc.inp 11 1E-13 -129.12318608682179 -cell_sym_tetragonal.inp 11 2e-09 -129.2369243617301 -cell_sym_triclinic.inp 11 2e-09 -129.28637032103501 +cell_sym_cubic.inp 11 1e-10 -129.12247913626771 +cell_sym_hexagonal.inp 11 4e-09 -129.05206532770148 +cell_sym_monoclinic.inp 11 3e-09 -129.28637033131494 +cell_sym_none.inp 11 4e-09 -129.28637032411459 +cell_sym_orthorhombic.inp 11 1E-11 -129.28636945323004 +cell_sym_rhombohedral.inp 11 1E-13 -129.03437105082563 +cell_sym_tetragonal_ab.inp 11 2e-09 -129.2369243617301 +cell_sym_tetragonal_ac.inp 11 2e-08 -129.22195126442756 +cell_sym_tetragonal_bc.inp 11 1E-13 -129.12318608682179 +cell_sym_tetragonal.inp 11 2e-09 -129.2369243617301 +cell_sym_triclinic.inp 11 2e-09 -129.28637032103501 +#EOF diff --git a/tests/Fist/regtest-plumed/TEST_FILES b/tests/Fist/regtest-plumed/TEST_FILES index fccf291a01..01dd87802b 100644 --- a/tests/Fist/regtest-plumed/TEST_FILES +++ b/tests/Fist/regtest-plumed/TEST_FILES @@ -5,4 +5,5 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -water.inp 9 +water.inp 9 +#EOF diff --git a/tests/Fist/regtest-plumed2/TEST_FILES b/tests/Fist/regtest-plumed2/TEST_FILES index 853bf7cf91..c7a2cca644 100644 --- a/tests/Fist/regtest-plumed2/TEST_FILES +++ b/tests/Fist/regtest-plumed2/TEST_FILES @@ -5,4 +5,5 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -water.inp 11 1.0E-14 -0.000549916245559 +water.inp 11 1.0E-14 -0.000549916245559 +#EOF diff --git a/tests/Fist/regtest-pol/TEST_FILES b/tests/Fist/regtest-pol/TEST_FILES index 79ed051a62..abf55485d4 100644 --- a/tests/Fist/regtest-pol/TEST_FILES +++ b/tests/Fist/regtest-pol/TEST_FILES @@ -5,18 +5,19 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02 -H2OandI-dangchang.inp 2 8e-12 -2.64972264736 -deca_cg.inp 11 1.0E-14 -0.710872118265617 -deca_sc.inp 11 2e-14 -0.25277947127245998 -ethanol_cg.inp 11 1.0E-14 -0.092377428773621 -ethanol_sc.inp 11 1.0E-14 -0.092377428770884 -nacl_cg.inp 11 6e-14 -160.30385418395463 -nacl_sc.inp 11 3e-14 -160.30385418386331 -quartz_cg.inp 2 1.0E-14 0.110910625643E+02 -quartz_sc.inp 2 1.0E-14 0.110910625668E+02 +H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02 +H2OandI-dangchang.inp 2 8e-12 -2.64972264736 +deca_cg.inp 11 1.0E-14 -0.710872118265617 +deca_sc.inp 11 2e-14 -0.25277947127245998 +ethanol_cg.inp 11 1.0E-14 -0.092377428773621 +ethanol_sc.inp 11 1.0E-14 -0.092377428770884 +nacl_cg.inp 11 6e-14 -160.30385418395463 +nacl_sc.inp 11 3e-14 -160.30385418386331 +quartz_cg.inp 2 1.0E-14 0.110910625643E+02 +quartz_sc.inp 2 1.0E-14 0.110910625668E+02 #BMHFTD and inducible dipole damping -flibe.inp 2 1.0E-14 -0.117512040363E+01 -fli_small1.inp 11 1.0E-14 1.310083443876858 -fli_small2.inp 11 1.0E-14 -0.280532103030175 -fli_small3.inp 11 1.0E-14 -0.204261021617205 +flibe.inp 2 1.0E-14 -0.117512040363E+01 +fli_small1.inp 11 1.0E-14 1.310083443876858 +fli_small2.inp 11 1.0E-14 -0.280532103030175 +fli_small3.inp 11 1.0E-14 -0.204261021617205 +#EOF diff --git a/tests/Fist/regtest-quip/TEST_FILES b/tests/Fist/regtest-quip/TEST_FILES index 322e0bbf93..072c09d502 100644 --- a/tests/Fist/regtest-quip/TEST_FILES +++ b/tests/Fist/regtest-quip/TEST_FILES @@ -1,2 +1,3 @@ # Test of QUIP package from http://www.libatoms.org -Quip_Cu_LJ.inp 11 1.0E-14 1232949.871903293998912 +Quip_Cu_LJ.inp 11 1.0E-14 1232949.871903293998912 +#EOF diff --git a/tests/LIBTEST/TEST_FILES b/tests/LIBTEST/TEST_FILES index 0226f28133..2e4a6bf9e5 100644 --- a/tests/LIBTEST/TEST_FILES +++ b/tests/LIBTEST/TEST_FILES @@ -1,28 +1,29 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -test_01.inp 0 -test_02.inp 0 -test_pw.inp 0 -test_pw_02.inp 0 -test_pw_03.inp 0 -test_pw_04.inp 0 -test_pw_05.inp 0 -test_cp_fm_gemm_01.inp 0 -test_cp_fm_gemm_02.inp 0 -eig.inp 0 -dbcsr_mm_blas.inp 0 -dbcsr_multistack.inp 0 -dbcsr_types.inp 0 -dbcsr_blocks_01.inp 58 -dbcsr_blocks_02.inp 58 -dbcsr_blocks_03.inp 58 -dbcsr_blocks_04.inp 58 -dbcsr_blocks_05.inp 58 -dbcsr_types_01.inp 58 -dbcsr_types_02.inp 58 -dbcsr_types_03.inp 58 -dbcsr_types_04.inp 58 -dbcsr_types_05.inp 58 -dbcsr_io_1.inp 0 -dbcsr_order_N.inp 58 +test_01.inp 0 +test_02.inp 0 +test_pw.inp 0 +test_pw_02.inp 0 +test_pw_03.inp 0 +test_pw_04.inp 0 +test_pw_05.inp 0 +test_cp_fm_gemm_01.inp 0 +test_cp_fm_gemm_02.inp 0 +eig.inp 0 +dbcsr_mm_blas.inp 0 +dbcsr_multistack.inp 0 +dbcsr_types.inp 0 +dbcsr_blocks_01.inp 58 +dbcsr_blocks_02.inp 58 +dbcsr_blocks_03.inp 58 +dbcsr_blocks_04.inp 58 +dbcsr_blocks_05.inp 58 +dbcsr_types_01.inp 58 +dbcsr_types_02.inp 58 +dbcsr_types_03.inp 58 +dbcsr_types_04.inp 58 +dbcsr_types_05.inp 58 +dbcsr_io_1.inp 0 +dbcsr_order_N.inp 58 +#EOF diff --git a/tests/MC/regtest/TEST_FILES b/tests/MC/regtest/TEST_FILES index 3533c5a6ef..3879a70b6c 100644 --- a/tests/MC/regtest/TEST_FILES +++ b/tests/MC/regtest/TEST_FILES @@ -6,30 +6,31 @@ # for details see cp2k/tools/do_regtest # # QS MC test for volume moves and the ref_cell on water -MC_QS.inp 6 1.0E-14 -51.34321651 +MC_QS.inp 6 1.0E-14 -51.34321651 # binary Ar/water GEMC constant pressure simulation...requires an input # file for each of the two simulation boxes...constant pressure means each # box can change volume independently...uses FIST and the biasing potential # (bias_template.inp, which is also used for canonical_bias.inp) -GEMC_NpT_box1.inp 6 1.0E-14 0.49837578 +GEMC_NpT_box1.inp 6 1.0E-14 0.49837578 # same as GEMC_NpT_box1.inp, except performs a canonical Gibbs simulation... # this means the overall volume of the system is constant, so an attempt # to make one box smaller makes the other box larger...this is the only # choice for a one component system with the Gibbs ensemble -GEMC_NVT_box1.inp 6 1.0E-14 0.49834012 +GEMC_NVT_box1.inp 6 1.0E-14 0.49834012 # same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes # instead of volume moves -GEMC_swap_box1.inp 6 1.0E-14 0.58129066 +GEMC_swap_box1.inp 6 1.0E-14 0.58129066 # a simple canonical (constant NVT) simulation on the binary water/argon -# system...uses translations, rotations, and bond length/angle changes, +# system...uses translations, rotations, and bond length/angle changes, # but the last one only for water...uses FIST -canonical.inp 6 1.0E-14 0.52222913 -# same as canonical.inp, but this uses a biasing potential (found in +canonical.inp 6 1.0E-14 0.52222913 +# same as canonical.inp, but this uses a biasing potential (found in # bias_template.inp)...performs a series of moves with the biasing # potential before correcting with the "real" potential -canonical_bias.inp 6 1.0E-14 0.40468169 +canonical_bias.inp 6 1.0E-14 0.40468169 # computes the second virial coefficient of SCP/E water at 300.0 K -virial.inp 12 1.0E-14 -.354382E+03 +virial.inp 12 1.0E-14 -.354382E+03 # does a hybrid Monte Carlo simulation on classical argon at 70.0 K # there are no other types of MC moves in this simulation -hmc.inp 6 1.0E-14 -2.49648316 +hmc.inp 6 1.0E-14 -2.49648316 +#EOF diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index 06548e479e..05ea37444e 100644 --- a/tests/NEB/regtest-1/TEST_FILES +++ b/tests/NEB/regtest-1/TEST_FILES @@ -3,7 +3,8 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -2gly_B-NEB.inp 10 3e-11 -0.25722568775297999 -2gly_CI-NEB.inp 10 5e-12 -0.18925537289823 -2gly_EB-NEB.inp 10 2e-03 49.324084228911509 -2gly_IT-NEB.inp 10 7e-12 0.38518828458623 +2gly_B-NEB.inp 10 3e-11 -0.25722568775297999 +2gly_CI-NEB.inp 10 5e-12 -0.18925537289823 +2gly_EB-NEB.inp 10 2e-03 49.324084228911509 +2gly_IT-NEB.inp 10 7e-12 0.38518828458623 +#EOF diff --git a/tests/NEB/regtest-2/TEST_FILES b/tests/NEB/regtest-2/TEST_FILES index cd7aa01505..f6ba387622 100644 --- a/tests/NEB/regtest-2/TEST_FILES +++ b/tests/NEB/regtest-2/TEST_FILES @@ -3,9 +3,10 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -2gly_DIIS-OEP-NEB.inp 10 6e-11 -1.27851383602517 -2gly_DIIS-NEB.inp 10 7e-12 -2.6272600252110601 -2gly_DIIS-SD-NEB.inp 10 5e-10 -0.92697352461672 -2gly_DIIS-SD-2.inp 10 1e-08 -1.0649077579087201 -2gly_DIIS-DNEB.inp 10 8e-12 -1.9198933736066299 -2gly_DIIS-SM.inp 10 1e-11 1.7582064129930699 +2gly_DIIS-OEP-NEB.inp 10 6e-11 -1.27851383602517 +2gly_DIIS-NEB.inp 10 7e-12 -2.6272600252110601 +2gly_DIIS-SD-NEB.inp 10 5e-10 -0.92697352461672 +2gly_DIIS-SD-2.inp 10 1e-08 -1.0649077579087201 +2gly_DIIS-DNEB.inp 10 8e-12 -1.9198933736066299 +2gly_DIIS-SM.inp 10 1e-11 1.7582064129930699 +#EOF diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES index 50f1fb7be6..da8bd00eb9 100644 --- a/tests/NEB/regtest-3/TEST_FILES +++ b/tests/NEB/regtest-3/TEST_FILES @@ -3,5 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -2gly_IT-NEB.inp 10 7e-12 -0.25218198664331998 -2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623 +2gly_IT-NEB.inp 10 7e-12 -0.25218198664331998 +2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623 +#EOF diff --git a/tests/NEB/regtest-4/TEST_FILES b/tests/NEB/regtest-4/TEST_FILES index 1f9416a373..0c4d5e2db9 100644 --- a/tests/NEB/regtest-4/TEST_FILES +++ b/tests/NEB/regtest-4/TEST_FILES @@ -3,8 +3,9 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -NEB-MIXED.inp 10 2e-14 -25.757218922609201 -2gly_IT-NEB-CV.inp 10 1e-9 -1.7874528752835901 -2gly_IT-NEB-CV-res.inp 10 2e-09 -1.79824935465504 -UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571 -UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5e-06 -462.84445967163998 +NEB-MIXED.inp 10 2e-14 -25.757218922609201 +2gly_IT-NEB-CV.inp 10 1e-9 -1.7874528752835901 +2gly_IT-NEB-CV-res.inp 10 2e-09 -1.79824935465504 +UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571 +UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5e-06 -462.84445967163998 +#EOF diff --git a/tests/Pimd/TEST_FILES b/tests/Pimd/TEST_FILES index 53a7d6d551..6bdfca2a1e 100644 --- a/tests/Pimd/TEST_FILES +++ b/tests/Pimd/TEST_FILES @@ -1,16 +1,17 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -h2o_pint_fist_nose.inp 9 1.0E-14 1.0721132870718006E-002 -h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002 -h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051108664 -h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082523932 -h2o_pint_qs_nose_restart.inp 9 1e-09 -17.1295368829579 -he32_only.inp 40 -he32_only_restart.inp 40 2e-14 -water-in-helium.inp 9 7e-14 -water-in-helium-restart.inp 9 6e-14 -w512_pint_nose.inp 9 8e-14 9.5780711530210407 -w512_pint_gle.inp 9 3e-13 -3.5646497002020765 -centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331 -he32_density.inp 40 +h2o_pint_fist_nose.inp 9 1.0E-14 1.0721132870718006E-002 +h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002 +h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051108664 +h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082523932 +h2o_pint_qs_nose_restart.inp 9 1e-09 -17.1295368829579 +he32_only.inp 40 +he32_only_restart.inp 40 2e-14 +water-in-helium.inp 9 7e-14 +water-in-helium-restart.inp 9 6e-14 +w512_pint_nose.inp 9 8e-14 9.5780711530210407 +w512_pint_gle.inp 9 3e-13 -3.5646497002020765 +centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331 +he32_density.inp 40 +#EOF diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES b/tests/QMMM/DFTB/regtest/TEST_FILES index 9d4c333db1..425b9b51dc 100644 --- a/tests/QMMM/DFTB/regtest/TEST_FILES +++ b/tests/QMMM/DFTB/regtest/TEST_FILES @@ -4,18 +4,19 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -wdim_scc.inp 1 1.0E-14 -4.0735502369332997 -wdim_nonscc.inp 1 1.0E-14 -4.1049845014555002 -wdimmc_scc.inp 1 1.0E-14 -4.07060757309577 -wdimmc_nonscc.inp 1 1.0E-14 -4.10169797261567 -epc_1.inp 1 1.0E-14 -4.07357205844602 -epc_2.inp 1 1.0E-14 -4.0735502369332997 -epc_3.inp 1 1.0E-14 -4.1050091079608704 -epc_4.inp 1 1.0E-14 -4.0735802037711499 -fdeb_1.inp 0 -fdeb_2.inp 0 -fdeb_3.inp 0 -fdeb_4.inp 0 -fdeb_5.inp 0 -fdeb_6.inp 0 -fdeb_7.inp 0 +wdim_scc.inp 1 1.0E-14 -4.0735502369332997 +wdim_nonscc.inp 1 1.0E-14 -4.1049845014555002 +wdimmc_scc.inp 1 1.0E-14 -4.07060757309577 +wdimmc_nonscc.inp 1 1.0E-14 -4.10169797261567 +epc_1.inp 1 1.0E-14 -4.07357205844602 +epc_2.inp 1 1.0E-14 -4.0735502369332997 +epc_3.inp 1 1.0E-14 -4.1050091079608704 +epc_4.inp 1 1.0E-14 -4.0735802037711499 +fdeb_1.inp 0 +fdeb_2.inp 0 +fdeb_3.inp 0 +fdeb_4.inp 0 +fdeb_5.inp 0 +fdeb_6.inp 0 +fdeb_7.inp 0 +#EOF diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 7b827e9a31..880bf1ea70 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -4,26 +4,27 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Ar-qmmm.inp 1 4e-12 -5.2387720527083701 -H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909 -H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582 -H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 -H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699 -H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879 -H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680 -H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.693619987880659 -H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382 -H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 -H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399452 -H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439 -H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277 -H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 -H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585 -H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385 -H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887 -H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395 -H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395 -H2O-qmmm-none-force-mixing-1.inp 1 1.0E-14 -33.47241414134169 -H2O-qmmm-gauss-force-mixing-1.inp 1 1.0E-14 -50.19552620359779 +Ar-qmmm.inp 1 4e-12 -5.2387720527083701 +H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909 +H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898 +H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582 +H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 +H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898 +H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699 +H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879 +H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680 +H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.693619987880659 +H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382 +H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 +H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399452 +H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439 +H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277 +H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448 +H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585 +H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385 +H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887 +H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395 +H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395 +H2O-qmmm-none-force-mixing-1.inp 1 1.0E-14 -33.47241414134169 +H2O-qmmm-gauss-force-mixing-1.inp 1 1.0E-14 -50.19552620359779 +#EOF diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES index f945eb300d..758325e308 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -4,20 +4,21 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #GEEP library -H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692 -H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071 -H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922 -H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049 -H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665 -H2O-qmmm-gauss-14-geep-8.inp 1 1.0E-14 -12.91621682584684 -H2O-qmmm-gauss-14-geep-9.inp 1 9e-14 -12.914371661785999 -H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081 -H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91297474165067 -H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361 -H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564 -H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047 -H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841 -H2O-qmmm-gauss-14-geep-16.inp 1 1.0E-14 -12.91325925146546 -H2O-qmmm-gauss-14-geep-17.inp 1 1.0E-14 -12.913367183821659 -H2O-qmmm-gauss-14-geep-18.inp 1 8e-14 -12.9133675363151 +H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692 +H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071 +H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245 +H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922 +H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049 +H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665 +H2O-qmmm-gauss-14-geep-8.inp 1 1.0E-14 -12.91621682584684 +H2O-qmmm-gauss-14-geep-9.inp 1 9e-14 -12.914371661785999 +H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081 +H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91297474165067 +H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361 +H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564 +H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047 +H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841 +H2O-qmmm-gauss-14-geep-16.inp 1 1.0E-14 -12.91325925146546 +H2O-qmmm-gauss-14-geep-17.inp 1 1.0E-14 -12.913367183821659 +H2O-qmmm-gauss-14-geep-18.inp 1 8e-14 -12.9133675363151 +#EOF diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 42c82fb58b..41014cd408 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -4,20 +4,21 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #GEEP library for S-WAVE expansion -H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708 -H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121 -H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678 -H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718 -H2O-qmmm-gauss-14-geep-7.inp 1 2e-14 -12.92123918724425 -H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941 -H2O-qmmm-gauss-14-geep-9.inp 1 2e-14 -12.91867786991166 -H2O-qmmm-gauss-14-geep-10.inp 1 1.0E-14 -12.91834967974590 -H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607 -H2O-qmmm-gauss-14-geep-12.inp 1 1.0E-14 -12.9184714476065 -H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91841635717047 -H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482 -H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836 -H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379 -H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525 -H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581 +H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708 +H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121 +H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419 +H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678 +H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718 +H2O-qmmm-gauss-14-geep-7.inp 1 2e-14 -12.92123918724425 +H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941 +H2O-qmmm-gauss-14-geep-9.inp 1 2e-14 -12.91867786991166 +H2O-qmmm-gauss-14-geep-10.inp 1 1.0E-14 -12.91834967974590 +H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607 +H2O-qmmm-gauss-14-geep-12.inp 1 1.0E-14 -12.9184714476065 +H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91841635717047 +H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482 +H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836 +H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379 +H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525 +H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581 +#EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 3b57e07271..29a49017ef 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -4,26 +4,27 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C4H10-qmmm-gauss-0.inp 1 1.0E-14 -27.995411661351529 -C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935895865 -C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.564420375899999 -C4H10-qmmm-gauss-3.inp 1 6e-14 -16.286464662188639 -C4H10-qmmm-gauss-4.inp 1 3e-14 -14.206400996299481 -C4H10-qmmm-gauss-5.inp 1 2e-14 -14.2064009962995 -C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099629961 -C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856898772 -C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809075 -C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.781943551200001 -C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.418645194099994 -C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.430559483700002 -sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647620707 -sio2-qmmm-gauss-2.inp 1 2e-14 -487.3189844762976 -sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101493734 -constr.inp 7 7e-12 -28.231415141199999 +C4H10-qmmm-gauss-0.inp 1 1.0E-14 -27.995411661351529 +C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935895865 +C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.564420375899999 +C4H10-qmmm-gauss-3.inp 1 6e-14 -16.286464662188639 +C4H10-qmmm-gauss-4.inp 1 3e-14 -14.206400996299481 +C4H10-qmmm-gauss-5.inp 1 2e-14 -14.2064009962995 +C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099629961 +C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856898772 +C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809075 +C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.781943551200001 +C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.418645194099994 +C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.430559483700002 +sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647620707 +sio2-qmmm-gauss-2.inp 1 2e-14 -487.3189844762976 +sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101493734 +constr.inp 7 7e-12 -28.231415141199999 # different parallel scheme -C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996 +C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996 # hbonds selective constraints on QM and MM subsystems -constr_hb_mm.inp 1 7e-14 -30.728315242426049 -constr_hb_qm.inp 1 8e-14 -30.55019251857215 +constr_hb_mm.inp 1 7e-14 -30.728315242426049 +constr_hb_qm.inp 1 8e-14 -30.55019251857215 #constraints -water_3_dist.inp 2 1.0E-14 -0.171314409831E+02 +water_3_dist.inp 2 1.0E-14 -0.171314409831E+02 +#EOF diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index e24cb0017a..413a25924d 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -4,13 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #Periodic calculation -crys_per_qmmm.inp 1 7e-12 -0.08375440731388 -crys_per_qmmm_anal.inp 1 4e-11 -0.033069372414310003 -crys_per_qmmm_spln.inp 1 3e-11 -0.033069366767330001 +crys_per_qmmm.inp 1 7e-12 -0.08375440731388 +crys_per_qmmm_anal.inp 1 4e-11 -0.033069372414310003 +crys_per_qmmm_spln.inp 1 3e-11 -0.033069366767330001 # none calculation + periodic -> switch off periodic -crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997 +crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997 # check zero of the potential for charged QM systems -acn-qmmm-re.inp 1 1e-12 -14.785124024188359 -# check a qm/mm nasty topology -acn-conn-1.inp 1 2e-10 -291.98858921239764 -wat_nacl.inp 11 8e-14 -16.691503876219247 +acn-qmmm-re.inp 1 1e-12 -14.785124024188359 +# check a qm/mm nasty topology +acn-conn-1.inp 1 2e-10 -291.98858921239764 +wat_nacl.inp 11 8e-14 -16.691503876219247 +#EOF diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index 200193e5c1..bf304ca5a5 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES @@ -4,7 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -C11H24-qmmmgapwall-gauss-0.inp 1 1.0E-14 -156.88271046728136 -C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001 -H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008 -H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384 +C11H24-qmmmgapwall-gauss-0.inp 1 1.0E-14 -156.88271046728136 +C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001 +H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008 +H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384 +#EOF diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index 3959e4f5bd..295911f7bd 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ b/tests/QMMM/QS/regtest-image/TEST_FILES @@ -4,7 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103 -Cu-H2-qmmm-image-2.inp 1 3e-12 -1.1544043800683801 -Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 -Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301 +Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103 +Cu-H2-qmmm-image-2.inp 1 3e-12 -1.1544043800683801 +Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 +Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301 +#EOF diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES index 346f588771..7bfc501fbb 100644 --- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES +++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES @@ -4,5 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Lysozyme_small_NVT.inp 2 1.0E-14 -0.664207876421E+03 -tyrosine_NVT.inp 2 1.0E-14 -481.71605988300001 +Lysozyme_small_NVT.inp 2 1.0E-14 -0.664207876421E+03 +tyrosine_NVT.inp 2 1.0E-14 -481.71605988300001 +#EOF diff --git a/tests/QMMM/SE/regtest/TEST_FILES b/tests/QMMM/SE/regtest/TEST_FILES index fb1fac45d5..828b4e6d77 100644 --- a/tests/QMMM/SE/regtest/TEST_FILES +++ b/tests/QMMM/SE/regtest/TEST_FILES @@ -4,24 +4,25 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -water_3.inp 2 1.0E-14 -0.127773471727E+02 -mol.inp 2 1.0E-14 -0.713831957463E+02 -h2_dbg_0.inp 2 1.0E-14 -0.752127006152E-02 -h2_dbg_1.inp 2 1.0E-14 0.744910443617E-01 -h2_dbg_-2_2.inp 3 1.0E-14 -316.51427641772011 -h2_dbg_-2.inp 3 1.0E-14 -14.74473538369448 -water_3_fdbg.inp 3 1.0E-14 -348.94150458005100 -water_3_fdbg_inv.inp 3 1.0E-14 -352.12828908277055 -water_3_full.inp 7 1.0E-14 -12.8190719912 -water_3_full_num.inp 7 1.0E-14 -12.8190719693 +water_3.inp 2 1.0E-14 -0.127773471727E+02 +mol.inp 2 1.0E-14 -0.713831957463E+02 +h2_dbg_0.inp 2 1.0E-14 -0.752127006152E-02 +h2_dbg_1.inp 2 1.0E-14 0.744910443617E-01 +h2_dbg_-2_2.inp 3 1.0E-14 -316.51427641772011 +h2_dbg_-2.inp 3 1.0E-14 -14.74473538369448 +water_3_fdbg.inp 3 1.0E-14 -348.94150458005100 +water_3_fdbg_inv.inp 3 1.0E-14 -352.12828908277055 +water_3_full.inp 7 1.0E-14 -12.8190719912 +water_3_full_num.inp 7 1.0E-14 -12.8190719693 #QMMM Walls -water_3_NOwalls.inp 2 1.0E-14 -0.127907027267E+02 -water_3_walls.inp 2 1.0E-14 -0.127764135533E+02 -water_3_walls_q.inp 2 1.0E-14 -0.127866977452E+02 -zwitt.inp 2 6e-12 -0.336338875788E+02 +water_3_NOwalls.inp 2 1.0E-14 -0.127907027267E+02 +water_3_walls.inp 2 1.0E-14 -0.127764135533E+02 +water_3_walls_q.inp 2 1.0E-14 -0.127866977452E+02 +zwitt.inp 2 6e-12 -0.336338875788E+02 #QMMM thermostat regions -mol_CSVR_gen1.inp 2 1.0E-14 -0.376904929147E+02 -mol_CSVR_gen2.inp 2 1.0E-14 -0.376750907406E+02 -mol_CSVR_gen3.inp 2 1.0E-14 -0.377007451987E+02 +mol_CSVR_gen1.inp 2 1.0E-14 -0.376904929147E+02 +mol_CSVR_gen2.inp 2 1.0E-14 -0.376750907406E+02 +mol_CSVR_gen3.inp 2 1.0E-14 -0.377007451987E+02 #Spherical cutoff -mol_sph_cut.inp 2 1.0E-14 -0.707096968263E+02 +mol_sph_cut.inp 2 1.0E-14 -0.707096968263E+02 +#EOF diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES b/tests/QMMM/SE/regtest_2/TEST_FILES index 95b860abb3..cfc247aaa5 100644 --- a/tests/QMMM/SE/regtest_2/TEST_FILES +++ b/tests/QMMM/SE/regtest_2/TEST_FILES @@ -4,13 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -nh3_g4x6_excl_mm.inp 2 1.0E-14 -0.913069017786E+01 -nh3_g4x6_excl_qm.inp 2 1.0E-14 -0.913127863162E+01 -water_colv_excl_mm.inp 2 1.0E-14 -0.128071776255E+02 -water_colv_excl_qm.inp 2 1.0E-14 -0.128078086386E+02 -water_fixd_excl_mm.inp 2 1.0E-14 -0.128094856912E+02 -water_fixd_excl_qm.inp 2 1.0E-14 -0.128087667071E+02 -water_g3x3_excl_mm.inp 2 1.0E-14 -0.128057061878E+02 -water_g3x3_excl_qm.inp 2 1.0E-14 -0.128090813557E+02 +nh3_g4x6_excl_mm.inp 2 1.0E-14 -0.913069017786E+01 +nh3_g4x6_excl_qm.inp 2 1.0E-14 -0.913127863162E+01 +water_colv_excl_mm.inp 2 1.0E-14 -0.128071776255E+02 +water_colv_excl_qm.inp 2 1.0E-14 -0.128078086386E+02 +water_fixd_excl_mm.inp 2 1.0E-14 -0.128094856912E+02 +water_fixd_excl_qm.inp 2 1.0E-14 -0.128087667071E+02 +water_g3x3_excl_mm.inp 2 1.0E-14 -0.128057061878E+02 +water_g3x3_excl_qm.inp 2 1.0E-14 -0.128090813557E+02 # QMMM with manybody potential -Si_tersoff_qmmm.inp 3 2e-13 -3418.0680930896369 +Si_tersoff_qmmm.inp 3 2e-13 -3418.0680930896369 +#EOF diff --git a/tests/QS/TEST_FILES b/tests/QS/TEST_FILES index 31ce80354e..dc95eee35e 100644 --- a/tests/QS/TEST_FILES +++ b/tests/QS/TEST_FILES @@ -1,4 +1,5 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -C.inp 1 7e-12 -5.3386305984555102 +C.inp 1 7e-12 -5.3386305984555102 +#EOF diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index e8647c24bb..4bc3a21df2 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ b/tests/QS/regtest-admm-1/TEST_FILES @@ -1,8 +1,9 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-BP-MO_DIAG.inp 1 1e-13 -7.3693624812253598 -CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.3693624812253598 -CH3-BP-NONE.inp 1 6e-14 -7.3678498912252799 -CH3-BP-NONE_OT_OFF.inp 1 2e-14 -7.39804794174094 -H2O-admm-emd.inp 2 1.0E-14 -0.167845503289E+02 +CH3-BP-MO_DIAG.inp 1 1e-13 -7.3693624812253598 +CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.3693624812253598 +CH3-BP-NONE.inp 1 6e-14 -7.3678498912252799 +CH3-BP-NONE_OT_OFF.inp 1 2e-14 -7.39804794174094 +H2O-admm-emd.inp 2 1.0E-14 -0.167845503289E+02 +#EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index c219940c24..8f9331fe72 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ b/tests/QS/regtest-admm-2/TEST_FILES @@ -1,7 +1,8 @@ -CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.3693624812253598 -CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14 -7.4008208037285002 -CH3-BP-CAUCHY.inp 1 1e-13 -7.36936248122535 -CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14 -7.4008208037285002 -CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057532626 -CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057532626 -CH4-BP-NONE.inp 1 2e-13 -8.07630758934361 +CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.3693624812253598 +CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14 -7.4008208037285002 +CH3-BP-CAUCHY.inp 1 1e-13 -7.36936248122535 +CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14 -7.4008208037285002 +CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057532626 +CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057532626 +CH4-BP-NONE.inp 1 2e-13 -8.07630758934361 +#EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES index 1852993e5a..34d6b8e74b 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES +++ b/tests/QS/regtest-admm-3/TEST_FILES @@ -1,7 +1,8 @@ -CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.0771213619812094 -CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057532626 -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105474 -CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057532627 -CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105474 -H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13 -0.45795647554813002 -H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002 +CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.0771213619812094 +CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057532626 +CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105474 +CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057532627 +CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105474 +H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13 -0.45795647554813002 +H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002 +#EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index b56649774e..9f729d30ad 100644 --- a/tests/QS/regtest-admm-4/TEST_FILES +++ b/tests/QS/regtest-admm-4/TEST_FILES @@ -1,7 +1,8 @@ -H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13 -0.49553675525916002 -2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591 -2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.077112055408371 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591 -MD-1.inp 1 2e-10 -8.0907001008828097 -MD-2_OT.inp 1 1E-10 -8.0881569069021495 -MD-2_no_OT.inp 1 2e-11 -8.0881759470416394 +H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13 -0.49553675525916002 +2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591 +2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.077112055408371 +2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591 +MD-1.inp 1 2e-10 -8.0907001008828097 +MD-2_OT.inp 1 1E-10 -8.0881569069021495 +MD-2_no_OT.inp 1 2e-11 -8.0881759470416394 +#EOF diff --git a/tests/QS/regtest-admm-dm/TEST_FILES b/tests/QS/regtest-admm-dm/TEST_FILES index 8ba8e80f12..b8128a19c3 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES +++ b/tests/QS/regtest-admm-dm/TEST_FILES @@ -1,10 +1,11 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-BP-McWeeny.inp 1 2e-13 -7.3693624735813898 -CH3-BP-NONE_DM.inp 1 5e-14 -7.3678498912252897 -CH3-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -7.3980478715044704 -CH4-BP-NONE_DM.inp 1 2e-13 -8.0763075893434699 -CH4-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -8.0771213536441095 -2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.077034488245907 -H2+-BLOCKED-NONE_DM.inp 1 1e-13 -0.45795647554813002 +CH3-BP-McWeeny.inp 1 2e-13 -7.3693624735813898 +CH3-BP-NONE_DM.inp 1 5e-14 -7.3678498912252897 +CH3-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -7.3980478715044704 +CH4-BP-NONE_DM.inp 1 2e-13 -8.0763075893434699 +CH4-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -8.0771213536441095 +2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.077034488245907 +H2+-BLOCKED-NONE_DM.inp 1 1e-13 -0.45795647554813002 +#EOF diff --git a/tests/QS/regtest-admm-qps/TEST_FILES b/tests/QS/regtest-admm-qps/TEST_FILES index 650f66d0b0..207ea141df 100644 --- a/tests/QS/regtest-admm-qps/TEST_FILES +++ b/tests/QS/regtest-admm-qps/TEST_FILES @@ -1,10 +1,11 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH4-ADMMS-stress-tensor-analytical.inp 1 8e-10 -7.5179808359330904 -CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10 -7.5179808315842704 -H2O-ADMMP-OPTX.inp 1 1e-13 -16.85527517093382 -H2O-ADMMS.inp 1 1e-13 -16.85334183947312 -H2O-ADMMQ_debug_forces.inp 1 1e-13 -16.86300163905324 -O2-triplett-ADMMP-debug_forces.inp 1 1e-13 -28.66538183257266 -O2-triplett-ADMMS.inp 1 1e-10 -31.21968910682203 +CH4-ADMMS-stress-tensor-analytical.inp 1 8e-10 -7.5179808359330904 +CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10 -7.5179808315842704 +H2O-ADMMP-OPTX.inp 1 1e-13 -16.85527517093382 +H2O-ADMMS.inp 1 1e-13 -16.85334183947312 +H2O-ADMMQ_debug_forces.inp 1 1e-13 -16.86300163905324 +O2-triplett-ADMMP-debug_forces.inp 1 1e-13 -28.66538183257266 +O2-triplett-ADMMS.inp 1 1e-10 -31.21968910682203 +#EOF diff --git a/tests/QS/regtest-all-electron/TEST_FILES b/tests/QS/regtest-all-electron/TEST_FILES index 3f8b81e7ff..6d0214c20e 100644 --- a/tests/QS/regtest-all-electron/TEST_FILES +++ b/tests/QS/regtest-all-electron/TEST_FILES @@ -1,3 +1,4 @@ -H2O-xrd.inp 26 1.0E-14 -9.9999991403 -H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366 -NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244 +H2O-xrd.inp 26 1.0E-14 -9.9999991403 +H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366 +NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244 +#EOF diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index 88266993eb..970e02d40a 100644 --- a/tests/QS/regtest-almo-1/TEST_FILES +++ b/tests/QS/regtest-almo-1/TEST_FILES @@ -1,4 +1,5 @@ -almo-x.inp 11 1e-11 -137.65311137036676 -almo-guess.inp 11 1e-11 -137.65303502762288 -almo-scf.inp 11 1e-11 -137.65221249316488 -almo-d.inp 11 9e-12 -85.963926462173887 +almo-x.inp 11 1e-11 -137.65311137036676 +almo-guess.inp 11 1e-11 -137.65303502762288 +almo-scf.inp 11 1e-11 -137.65221249316488 +almo-d.inp 11 9e-12 -85.963926462173887 +#EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index e85b5e11ac..4b88793a7b 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -1,5 +1,6 @@ -almo-fullx.inp 11 1e-11 -137.65398843142484 -almo-no-deloc.inp 11 9e-12 -137.55730479811743 -FH-chain.inp 11 3e-10 -98.108320042661006 -ion-pair.inp 11 1e-13 -115.006279152672761 -LiF.inp 11 3e-13 -127.53931597060651 +almo-fullx.inp 11 1e-11 -137.65398843142484 +almo-no-deloc.inp 11 9e-12 -137.55730479811743 +FH-chain.inp 11 3e-10 -98.108320042661006 +ion-pair.inp 11 1e-13 -115.006279152672761 +LiF.inp 11 3e-13 -127.53931597060651 +#EOF diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES index 3ed6643ad0..157fb30166 100644 --- a/tests/QS/regtest-bs/TEST_FILES +++ b/tests/QS/regtest-bs/TEST_FILES @@ -4,7 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests simmetry breaking in initialization for spin polarized systems -cu2cl6_m1_std.inp 1 2e-11 -183.77479423001031 -cu2cl6_m3_std.inp 1 8e-11 -169.43124762801943 -cu2cl6_m1_clp6cud9.inp 1 5e-13 -184.08127571793815 -cu2cl6_m3_clp6cud9.inp 1 5e-13 -184.10144023101697 +cu2cl6_m1_std.inp 1 2e-11 -183.77479423001031 +cu2cl6_m3_std.inp 1 8e-11 -169.43124762801943 +cu2cl6_m1_clp6cud9.inp 1 5e-13 -184.08127571793815 +cu2cl6_m3_clp6cud9.inp 1 5e-13 -184.10144023101697 +#EOF diff --git a/tests/QS/regtest-chi-1/TEST_FILES b/tests/QS/regtest-chi-1/TEST_FILES index dc89ac49e9..5cbcef125b 100644 --- a/tests/QS/regtest-chi-1/TEST_FILES +++ b/tests/QS/regtest-chi-1/TEST_FILES @@ -3,7 +3,8 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-chi-gpw-1.inp 16 1.0E-14 0.212696E+03 -H2O-chi-gpw-2.inp 16 1.0E-14 0.212696E+03 -O2-uks-chi-gpw-1.inp 16 5e-04 102.375 -O2-uks-chi-gpw-2.inp 16 5e-04 102.375 +H2O-chi-gpw-1.inp 16 1.0E-14 0.212696E+03 +H2O-chi-gpw-2.inp 16 1.0E-14 0.212696E+03 +O2-uks-chi-gpw-1.inp 16 5e-04 102.375 +O2-uks-chi-gpw-2.inp 16 5e-04 102.375 +#EOF diff --git a/tests/QS/regtest-dft-filtermat/TEST_FILES b/tests/QS/regtest-dft-filtermat/TEST_FILES index 26b91795bc..5b79105d19 100644 --- a/tests/QS/regtest-dft-filtermat/TEST_FILES +++ b/tests/QS/regtest-dft-filtermat/TEST_FILES @@ -1,2 +1,3 @@ -Si_bulk8.inp 11 1e-13 -31.297787594362074 -Si_bulk8-2.inp 11 1e-13 -31.297787594362074 +Si_bulk8.inp 11 1e-13 -31.297787594362074 +Si_bulk8-2.inp 11 1e-13 -31.297787594362074 +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES index 1cd12cc280..5a01c33f65 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES @@ -3,12 +3,13 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052090388 +ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052090388 # -dftd2_t1.inp 33 1.0E-14 -0.00291071418172 -dftd2_t2.inp 33 1.0E-14 -0.00000858060151 -dftd2_t3.inp 33 1.0E-14 -0.00013165830869 -dftd2_t4.inp 33 1.0E-14 -0.02785607360072 -dftd3_t1.inp 33 1.0E-14 -0.00147685198763 -dftd3_t2.inp 33 1.0E-14 -0.00006282724676 -dftd3_t3.inp 33 1.0E-14 -0.00021589916767 +dftd2_t1.inp 33 1.0E-14 -0.00291071418172 +dftd2_t2.inp 33 1.0E-14 -0.00000858060151 +dftd2_t3.inp 33 1.0E-14 -0.00013165830869 +dftd2_t4.inp 33 1.0E-14 -0.02785607360072 +dftd3_t1.inp 33 1.0E-14 -0.00147685198763 +dftd3_t2.inp 33 1.0E-14 -0.00006282724676 +dftd3_t3.inp 33 1.0E-14 -0.00021589916767 +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES index 2e2ae5aa7f..d793e54750 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES @@ -1,15 +1,16 @@ -dftd3_t4.inp 33 1.0E-14 -0.02291187959729 -dftd3_t5.inp 33 1.0E-14 -0.00012095226817 -dftd3_t6.inp 7 1.0E-14 -84.2986351038 -dftd3_t7.inp 7 1.0E-14 -84.2986246165 -dftd3_t8.inp 33 1.0E-14 -0.00115792430779 +dftd3_t4.inp 33 1.0E-14 -0.02291187959729 +dftd3_t5.inp 33 1.0E-14 -0.00012095226817 +dftd3_t6.inp 7 1.0E-14 -84.2986351038 +dftd3_t7.inp 7 1.0E-14 -84.2986246165 +dftd3_t8.inp 33 1.0E-14 -0.00115792430779 # -dftd3_t9.inp 33 1.0E-14 -0.00115782255089 -dftd3_t10.inp 33 1.0E-14 -0.00117305939062 -dftd3_t11.inp 7 2e-12 -84.298640125199995 -dftd3_t12.inp 33 1.0E-14 -0.00117305939062 +dftd3_t9.inp 33 1.0E-14 -0.00115782255089 +dftd3_t10.inp 33 1.0E-14 -0.00117305939062 +dftd3_t11.inp 7 2e-12 -84.298640125199995 +dftd3_t12.inp 33 1.0E-14 -0.00117305939062 # -argon01.inp 1 3e-13 -85.046294418050564 -argon02.inp 1 2e-13 -85.208276691870779 -argon03.inp 1 9e-14 -84.842235976188249 -argon04.inp 1 2e-13 +argon01.inp 1 3e-13 -85.046294418050564 +argon02.inp 1 2e-13 -85.208276691870779 +argon03.inp 1 9e-14 -84.842235976188249 +argon04.inp 1 2e-13 +#EOF diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES index 508b465d11..1c551e0cf5 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES @@ -1,16 +1,17 @@ -argon05.inp 1 4e-13 -85.03330689863475 -argon06.inp 1 4e-13 -85.19494678038042 -argon07.inp 1 5e-13 -85.02985036033705 -argon08.inp 1 4e-13 -85.02799062194991 -argon09.inp 1 4e-13 -85.03363749273637 -argon10.inp 1 3e-13 -85.03362446827002 -argon11.inp 1 3e-13 -84.678371368807177 -argon12.inp 1 1e-12 -84.678431119713949 -argon13.inp 1 1e-06 -84.820114391201898 +argon05.inp 1 4e-13 -85.03330689863475 +argon06.inp 1 4e-13 -85.19494678038042 +argon07.inp 1 5e-13 -85.02985036033705 +argon08.inp 1 4e-13 -85.02799062194991 +argon09.inp 1 4e-13 -85.03363749273637 +argon10.inp 1 3e-13 -85.03362446827002 +argon11.inp 1 3e-13 -84.678371368807177 +argon12.inp 1 1e-12 -84.678431119713949 +argon13.inp 1 1e-06 -84.820114391201898 # beef functional -argon-beef.inp 1 4e-13 -42.46387599666736 +argon-beef.inp 1 4e-13 -42.46387599666736 # BJ -dftd3bj_t1.inp 33 1.0E-14 -0.00355123783846 -dftd3bj_t2.inp 33 1.0E-14 -0.05897808570153 -dftd3bj_t3.inp 33 1.0E-14 -0.00112433648565 -dftd3bj_t4.inp 7 1.0E-14 -84.2983391146 +dftd3bj_t1.inp 33 1.0E-14 -0.00355123783846 +dftd3bj_t2.inp 33 1.0E-14 -0.05897808570153 +dftd3bj_t3.inp 33 1.0E-14 -0.00112433648565 +dftd3bj_t4.inp 7 1.0E-14 -84.2983391146 +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index cb0799a879..c9469de75b 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -1,17 +1,18 @@ -H2-big-1.inp 11 2e-13 -H2-big-2.inp 11 1e-13 -H2-big-3.inp 11 2e-13 -H2-big-4.inp 11 6e-14 -H2-big-5.inp 11 2e-13 -H2-big-6.inp 11 2e-13 -H2-big-7.inp 11 2e-13 -H2-big-8.inp 11 2e-13 -H2-big-9.inp 11 2e-13 -H2-big-10.inp 11 1e-07 -H2-big-11.inp 11 4e-07 -H2-big-12.inp 11 2e-13 -H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 -H2-big-nimages.inp 11 2e-13 -H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187802183182 -H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566468033113225 -H2O-32-dftb-ls-3.inp 11 1e-14 -65.156509552561261 +H2-big-1.inp 11 2e-13 +H2-big-2.inp 11 1e-13 +H2-big-3.inp 11 2e-13 +H2-big-4.inp 11 6e-14 +H2-big-5.inp 11 2e-13 +H2-big-6.inp 11 2e-13 +H2-big-7.inp 11 2e-13 +H2-big-8.inp 11 2e-13 +H2-big-9.inp 11 2e-13 +H2-big-10.inp 11 1e-07 +H2-big-11.inp 11 4e-07 +H2-big-12.inp 11 2e-13 +H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079 +H2-big-nimages.inp 11 2e-13 +H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187802183182 +H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566468033113225 +H2O-32-dftb-ls-3.inp 11 1e-14 -65.156509552561261 +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES index d533eb3c7f..c63f33a2d8 100644 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES @@ -1,16 +1,17 @@ -H2O-32-dftb-ls-4.inp 11 1e-14 -65.156510147174032 -ace_ala_nme_pm6_01.inp 11 2e-13 -67.527159993652958 -ace_ala_nme_pm6_02.inp 11 1e-13 -67.527159993652958 -ace_ala_nme_pm6_03.inp 11 1e-13 -67.527159993652731 -ace_ala_nme_pm6_04.inp 11 1e-13 -67.52716001935687 -ace_ala_nme_pm6_05.inp 11 1e-13 -67.52716001935687 -ace_ala_nme_pm6_06.inp 11 1e-13 -67.52716001935687 -ace_ala_nme_pm6_07.inp 11 1e-07 -67.527158834036754 -ace_ala_nme_pm6_08.inp 11 5e-07 -67.527159608684542 -ace_ala_nme_pm6_09.inp 11 5e-07 -67.527159440492824 -ace_ala_nme_pm6_10.inp 11 5e-07 -67.527163945896973 -ace_ala_nme_pm6_11.inp 11 5e-07 -67.527163945896973 -ace_ala_nme_pm6_12.inp 11 5e-07 -67.527163945896973 -H2O-32-dftb-trs4.inp 11 1e-14 -32.574186647231741 -H2O-32-dftb-ls-5.inp 11 1e-14 -65.156509908278281 -H2O-32-dftb-ls-6.inp 11 1e-14 -65.156510147174032 +H2O-32-dftb-ls-4.inp 11 1e-14 -65.156510147174032 +ace_ala_nme_pm6_01.inp 11 2e-13 -67.527159993652958 +ace_ala_nme_pm6_02.inp 11 1e-13 -67.527159993652958 +ace_ala_nme_pm6_03.inp 11 1e-13 -67.527159993652731 +ace_ala_nme_pm6_04.inp 11 1e-13 -67.52716001935687 +ace_ala_nme_pm6_05.inp 11 1e-13 -67.52716001935687 +ace_ala_nme_pm6_06.inp 11 1e-13 -67.52716001935687 +ace_ala_nme_pm6_07.inp 11 1e-07 -67.527158834036754 +ace_ala_nme_pm6_08.inp 11 5e-07 -67.527159608684542 +ace_ala_nme_pm6_09.inp 11 5e-07 -67.527159440492824 +ace_ala_nme_pm6_10.inp 11 5e-07 -67.527163945896973 +ace_ala_nme_pm6_11.inp 11 5e-07 -67.527163945896973 +ace_ala_nme_pm6_12.inp 11 5e-07 -67.527163945896973 +H2O-32-dftb-trs4.inp 11 1e-14 -32.574186647231741 +H2O-32-dftb-ls-5.inp 11 1e-14 -65.156509908278281 +H2O-32-dftb-ls-6.inp 11 1e-14 -65.156510147174032 +#EOF diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index acbeec3ec9..9fdcc03026 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,18 +1,19 @@ -H2O-32-dftb-ls-7.inp 11 1e-14 -65.156509753649999 -H2O-32-dftb-ls-8.inp 11 1e-14 -65.156510038644626 -H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186647231741 -H2_curvy-1.inp 11 1e-13 -H2_curvy-2.inp 11 2e-13 -H2_curvy-3.inp 11 1e-13 -H2O-chebyshev-01.inp 11 1e-14 -32.574187802183182 -H2O-dft-ecube.inp 11 1e-13 -H2O-dipole.inp 39 -H2O-restart-write.inp 11 1e-13 -H2O-restart-read.inp 11 3e-13 -H2O-restart-read-curvy.inp 11 2e-13 -H2O-curvy-prop.inp 11 1e-13 -H2O-dftb-tc2-1.inp 11 1e-13 -H2O-dftb-tc2-2.inp 11 1e-13 -65.156510335161130 -ch4_DIIS-TRS4.inp 11 1.0E-14 -7.995026750654139 -cho_DIIS-TRS4.inp 11 1.0E-14 -22.137028020218903 -C_TRS4.inp 11 2e-04 -5.3085592082205766 +H2O-32-dftb-ls-7.inp 11 1e-14 -65.156509753649999 +H2O-32-dftb-ls-8.inp 11 1e-14 -65.156510038644626 +H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186647231741 +H2_curvy-1.inp 11 1e-13 +H2_curvy-2.inp 11 2e-13 +H2_curvy-3.inp 11 1e-13 +H2O-chebyshev-01.inp 11 1e-14 -32.574187802183182 +H2O-dft-ecube.inp 11 1e-13 +H2O-dipole.inp 39 +H2O-restart-write.inp 11 1e-13 +H2O-restart-read.inp 11 3e-13 +H2O-restart-read-curvy.inp 11 2e-13 +H2O-curvy-prop.inp 11 1e-13 +H2O-dftb-tc2-1.inp 11 1e-13 +H2O-dftb-tc2-2.inp 11 1e-13 -65.156510335161130 +ch4_DIIS-TRS4.inp 11 1.0E-14 -7.995026750654139 +cho_DIIS-TRS4.inp 11 1.0E-14 -22.137028020218903 +C_TRS4.inp 11 2e-04 -5.3085592082205766 +#EOF diff --git a/tests/QS/regtest-double-hybrid-1/TEST_FILES b/tests/QS/regtest-double-hybrid-1/TEST_FILES index c23a5e3352..15c0c35911 100644 --- a/tests/QS/regtest-double-hybrid-1/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-1/TEST_FILES @@ -1,2 +1,3 @@ -H2O_B2PLYP_GPW.inp 11 8e-07 -17.155212332466494 -H2O_B2PLYP.inp 11 6e-14 -76.418606876211854 +H2O_B2PLYP_GPW.inp 11 8e-07 -17.155212332466494 +H2O_B2PLYP.inp 11 6e-14 -76.418606876211854 +#EOF diff --git a/tests/QS/regtest-double-hybrid-2/TEST_FILES b/tests/QS/regtest-double-hybrid-2/TEST_FILES index 7b804ea723..5c348f31c4 100644 --- a/tests/QS/regtest-double-hybrid-2/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-2/TEST_FILES @@ -1,2 +1,3 @@ -H2O_B2GPPLYP.inp 11 9e-14 -76.407240364454367 -H2O_DSD-BLYP.inp 11 1e-13 -76.445481876244173 +H2O_B2GPPLYP.inp 11 9e-14 -76.407240364454367 +H2O_DSD-BLYP.inp 11 1e-13 -76.445481876244173 +#EOF diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES b/tests/QS/regtest-double-hybrid-3/TEST_FILES index 3308ce9e5b..54ff3704f4 100644 --- a/tests/QS/regtest-double-hybrid-3/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-3/TEST_FILES @@ -1,2 +1,3 @@ -H2O_B2PLYP_D3.inp 11 6e-14 -76.418610960211097 -CH3_B2PLYP_allelec.inp 11 3e-13 -39.776989558289102 +H2O_B2PLYP_D3.inp 11 6e-14 -76.418610960211097 +CH3_B2PLYP_allelec.inp 11 3e-13 -39.776989558289102 +#EOF diff --git a/tests/QS/regtest-elpa/TEST_FILES b/tests/QS/regtest-elpa/TEST_FILES index 387317b9b5..ca3a857a90 100644 --- a/tests/QS/regtest-elpa/TEST_FILES +++ b/tests/QS/regtest-elpa/TEST_FILES @@ -1 +1,2 @@ -H2.inp 11 2e-14 -1.057694740362194 +H2.inp 11 2e-14 -1.057694740362194 +#EOF diff --git a/tests/QS/regtest-epr-1/TEST_FILES b/tests/QS/regtest-epr-1/TEST_FILES index 42d9913ab1..3acd94fdb6 100644 --- a/tests/QS/regtest-epr-1/TEST_FILES +++ b/tests/QS/regtest-epr-1/TEST_FILES @@ -3,7 +3,8 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -NO2-EPR-1.inp 20 -NO2-EPR-2.inp 20 -NO2-EPR-3.inp 20 -NO2-EPR-keys-1.inp 20 +NO2-EPR-1.inp 20 +NO2-EPR-2.inp 20 +NO2-EPR-3.inp 20 +NO2-EPR-keys-1.inp 20 +#EOF diff --git a/tests/QS/regtest-epr-2/TEST_FILES b/tests/QS/regtest-epr-2/TEST_FILES index 8f647c466a..0e3812715e 100644 --- a/tests/QS/regtest-epr-2/TEST_FILES +++ b/tests/QS/regtest-epr-2/TEST_FILES @@ -3,6 +3,7 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -NO2-EPR-1.inp 20 -NO2-EPR-2.inp 20 -NO2-EPR-3.inp 20 +NO2-EPR-1.inp 20 +NO2-EPR-2.inp 20 +NO2-EPR-3.inp 20 +#EOF diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES index cc2592efa4..c33dd6a427 100644 --- a/tests/QS/regtest-gapw-1/TEST_FILES +++ b/tests/QS/regtest-gapw-1/TEST_FILES @@ -5,18 +5,19 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 8e-14 -110.24233126964519 -CO_xastphh.inp 1 1e-13 -100.25171069154892 -CO_xastphh_r.inp 1 5e-14 -90.51322995242667 -CO_xastpfh.inp 1 6e-14 -79.09997117400218 +CO.inp 1 8e-14 -110.24233126964519 +CO_xastphh.inp 1 1e-13 -100.25171069154892 +CO_xastphh_r.inp 1 5e-14 -90.51322995242667 +CO_xastpfh.inp 1 6e-14 -79.09997117400218 # density mixing -c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824 -c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752 -c8_broy_gapw_all.inp 1 1e-13 -303.71941950903482 -c8_broy_gapw_all_xashh.inp 1 2e-11 -294.82581230893271 +c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824 +c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752 +c8_broy_gapw_all.inp 1 1e-13 -303.71941950903482 +c8_broy_gapw_all_xashh.inp 1 2e-11 -294.82581230893271 # different scf_env -CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542 +CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542 # XAS TP choice of core occ from input -CO_xastpflex.inp 1 8e-14 -104.77564814885517 -CO_xastpflex_c0.3l0.7.inp 1 1e-05 -96.350590808933305 -CO_xastpflex_c0.3.inp 1 8e-14 -96.243337524905073 +CO_xastpflex.inp 1 8e-14 -104.77564814885517 +CO_xastpflex_c0.3l0.7.inp 1 1e-05 -96.350590808933305 +CO_xastpflex_c0.3.inp 1 8e-14 -96.243337524905073 +#EOF diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index d23012ef12..6d56c285c3 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -5,10 +5,11 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL # High-spin restricted open Kohn-Sham -Li-ROKS.inp 1 3e-14 -7.3389104099416302 -NO2-ROKS.inp 1 1.0E-14 -203.77833570927365 +Li-ROKS.inp 1 3e-14 -7.3389104099416302 +NO2-ROKS.inp 1 1.0E-14 -203.77833570927365 # Level-shifting for ROKS -C-levelshift.inp 1 2e-13 -37.446946584782182 +C-levelshift.inp 1 2e-13 -37.446946584782182 # Check restart for nmo = 0 -H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571 -H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577 +H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571 +H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577 +#EOF diff --git a/tests/QS/regtest-gapw-3/TEST_FILES b/tests/QS/regtest-gapw-3/TEST_FILES index bb018166af..89994bd4ad 100644 --- a/tests/QS/regtest-gapw-3/TEST_FILES +++ b/tests/QS/regtest-gapw-3/TEST_FILES @@ -5,9 +5,10 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 2e-12 -113.27555193628908 -CO_xastpxhh.inp 1 1e-10 -103.60211898340968 -CO_xastpval.inp 1 3e-11 -113.27555193676139 -CO_xastpxhh_loclist.inp 1 2e-08 -89.944402143822472 -CO_xes_core1homo0.inp 1 3e-10 -112.77416154443722 -CO_xes_core0.5.inp 1 3e-10 -103.51266887220301 +CO.inp 1 2e-12 -113.27555193628908 +CO_xastpxhh.inp 1 1e-10 -103.60211898340968 +CO_xastpval.inp 1 3e-11 -113.27555193676139 +CO_xastpxhh_loclist.inp 1 2e-08 -89.944402143822472 +CO_xes_core1homo0.inp 1 3e-10 -112.77416154443722 +CO_xes_core0.5.inp 1 3e-10 -103.51266887220301 +#EOF diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index 5fac1a1b28..99480b9d5a 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -5,26 +5,27 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 1.0E-14 -111.98853657931863 -CO_xastpxfh.inp 1 4e-09 -92.340788080870666 -CO_xastpxfh_locall.inp 1 4e-12 -92.76703520816123 -CO_xastpxfh_150Ry.inp 1 2e-12 -92.83674249641638 +CO.inp 1 1.0E-14 -111.98853657931863 +CO_xastpxfh.inp 1 4e-09 -92.340788080870666 +CO_xastpxfh_locall.inp 1 4e-12 -92.76703520816123 +CO_xastpxfh_150Ry.inp 1 2e-12 -92.83674249641638 #bug fix gpw_type -H2O_gpw.inp 1 2e-13 -17.10774257571033 +H2O_gpw.inp 1 2e-13 -17.10774257571033 #bug fix perdew_zunger -Ne-BP.inp 1 1.0E-14 -128.04346039645392 +Ne-BP.inp 1 1.0E-14 -128.04346039645392 # mixed GPW/FULL_GAPW run -H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033 -H2O_Onopaw.inp 1 2e-13 -17.10774257571033 -H2O_allnopaw.inp 1 5e-12 -16.140048462151391 -H2O_Hnopaw_pp.inp 1 2e-12 -14.67461488546443 -H_hf_gapw_forcepaw.inp 1 1e-13 -0.42427650604842998 -H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999 -H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999 +H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033 +H2O_Onopaw.inp 1 2e-13 -17.10774257571033 +H2O_allnopaw.inp 1 5e-12 -16.140048462151391 +H2O_Hnopaw_pp.inp 1 2e-12 -14.67461488546443 +H_hf_gapw_forcepaw.inp 1 1e-13 -0.42427650604842998 +H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999 +H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999 # mixed GPW/GAPW run forces -H2O_Onopaw_gop.inp 1 1e-13 -17.106998101802169 +H2O_Onopaw_gop.inp 1 1e-13 -17.106998101802169 # GAPW element with local basis > number of projectors -Fe.inp 1 6e-14 -1169.3226156850315 +Fe.inp 1 6e-14 -1169.3226156850315 # GAPW with an external potential -H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339 -H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598 +H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339 +H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598 +#EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index cdb6f3db3c..7bcec106dd 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -4,37 +4,38 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL -H2O-gapw-gth.inp 1 3e-14 -17.160345064142241 -H2O-gapw-all.inp 1 1.0E-14 -75.881299011768846 -H2O-gapw-all_localize.inp 23 3e-11 7.0288209649 -H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 -H2O-gapw-all_loc_list.inp 23 2e-10 6.9876037457000004 -H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204 +H2O-gapw-gth.inp 1 3e-14 -17.160345064142241 +H2O-gapw-all.inp 1 1.0E-14 -75.881299011768846 +H2O-gapw-all_localize.inp 23 3e-11 7.0288209649 +H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 +H2O-gapw-all_loc_list.inp 23 2e-10 6.9876037457000004 +H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204 # test with presence of soft S -H2S-gapw.inp 1 3e-13 -11.268863261240719 +H2S-gapw.inp 1 3e-13 -11.268863261240719 # tests GAPW 6-311++G(3df,3pd) -HF_gapw_all_LB.inp 1 4e-13 -98.788147813994456 +HF_gapw_all_LB.inp 1 4e-13 -98.788147813994456 # tests GAPW 6-311++G(3df,3pd) and LSD -OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187 +OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187 # keep special case alive -H-gapw-all.inp 1 2e-13 -0.49303180665610002 +H-gapw-all.inp 1 2e-13 -0.49303180665610002 # test the full_all with LSD and GAPW -He2-all.inp 1 3e-13 -5.00398521082516 -He2-all-md.inp 1 2e-13 -5.02915069972336 +He2-all.inp 1 3e-13 -5.00398521082516 +He2-all-md.inp 1 2e-13 -5.02915069972336 # new option : stride_xyz -H2O-gapw-gth-pvh.inp 1 3e-14 -17.160345064142241 +H2O-gapw-gth-pvh.inp 1 3e-14 -17.160345064142241 # localization with non orthorhombic cell -H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659 -H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 -H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684 +H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659 +H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595 +H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684 # TPSS functional -Be_GAPW.inp 1 7e-13 -14.78551249375846 +Be_GAPW.inp 1 7e-13 -14.78551249375846 # Single atom isolated function -Na_atom.inp 1 5e-13 -154.80563524480456 +Na_atom.inp 1 5e-13 -154.80563524480456 # -h2o_dist.inp 1 3e-13 -17.105412108849169 -H2S-gapw-gop.inp 1 2e-13 -11.256673448643211 -H2S-gapw-ot.inp 1 1e-12 -11.03318707197139 -H2S-gapw-gop-ot.inp 1 1e-13 -11.25777226642027 +h2o_dist.inp 1 3e-13 -17.105412108849169 +H2S-gapw-gop.inp 1 2e-13 -11.256673448643211 +H2S-gapw-ot.inp 1 1e-12 -11.03318707197139 +H2S-gapw-gop-ot.inp 1 1e-13 -11.25777226642027 # XRD total density output to file -xrd.inp 0 +xrd.inp 0 +#EOF diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES index 65faeaf7f9..32e8c30c03 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/TEST_FILES @@ -3,64 +3,65 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -Ar.inp 1 3e-13 -21.04944232945006 -NO2_lsd.inp 1 5e-14 -41.80953286582599 +Ar.inp 1 3e-13 -21.04944232945006 +NO2_lsd.inp 1 5e-14 -41.80953286582599 #QS -Ar-2.inp 1 3e-13 -21.04944232945005 -Ar-3.inp 1 7e-13 -21.04610871679239 -H2O_tddfpt.inp 0 -H2O-tddfpt-saop.inp 1 1e-13 -17.25120086999037 -Ar-4.inp 1 4e-13 -21.02354170107187 -Ar-5.inp 1 4e-13 -20.99356122928001 -pyridine.inp 1 2e-13 -57.88808974545670 -Ar-12.inp 1 1.0E-14 -20.98454532826576 +Ar-2.inp 1 3e-13 -21.04944232945005 +Ar-3.inp 1 7e-13 -21.04610871679239 +H2O_tddfpt.inp 0 +H2O-tddfpt-saop.inp 1 1e-13 -17.25120086999037 +Ar-4.inp 1 4e-13 -21.02354170107187 +Ar-5.inp 1 4e-13 -20.99356122928001 +pyridine.inp 1 2e-13 -57.88808974545670 +Ar-12.inp 1 1.0E-14 -20.98454532826576 # these should in fact have all 'identical' energies -Ar-6.inp 1 2e-13 -63.10192149441763 -Ar-7.inp 1 2e-13 -63.10192149441760 -Ar-8.inp 1 2e-13 -63.10192149441760 -# -Ar-9.inp 1 2e-13 -63.29915445065510 -Ar-10.inp 1 2e-13 -63.299164571808348 -Ar-11.inp 1 2e-13 -63.299164571808362 +Ar-6.inp 1 2e-13 -63.10192149441763 +Ar-7.inp 1 2e-13 -63.10192149441760 +Ar-8.inp 1 2e-13 -63.10192149441760 +# +Ar-9.inp 1 2e-13 -63.29915445065510 +Ar-10.inp 1 2e-13 -63.299164571808348 +Ar-11.inp 1 2e-13 -63.299164571808362 # b97grimme and electronic kineitc energy -Ar-13.inp 1 8e-13 -21.198877719987479 +Ar-13.inp 1 8e-13 -21.198877719987479 # different pseudo style -K2.inp 1 1e-12 -0.37652979110029 -H2.inp 1 1.0E-14 -1.06345574964568 +K2.inp 1 1e-12 -0.37652979110029 +H2.inp 1 1.0E-14 -1.06345574964568 # printing of structure data -H2O-geoopt.inp 1 4e-14 -17.15265558923487 -H2O-fixed.inp 1 2e-14 -17.15247383311388 -h2o_dip_berry.inp 17 1.0E-14 2.91646264 -h2o_dip_iso.inp 17 1.0E-14 2.88539712 +H2O-geoopt.inp 1 4e-14 -17.15265558923487 +H2O-fixed.inp 1 2e-14 -17.15247383311388 +h2o_dip_berry.inp 17 1.0E-14 2.91646264 +h2o_dip_iso.inp 17 1.0E-14 2.88539712 #pre-processor -H2-inpp.inp 0 +H2-inpp.inp 0 # vdW correction -vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172 +vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172 # core_ppl on grid -core_pp_1.inp 1 8e-14 -17.06757315994577 -core_pp_2.inp 1 3e-14 -16.52445513774770 +core_pp_1.inp 1 8e-14 -17.06757315994577 +core_pp_2.inp 1 3e-14 -16.52445513774770 # vdW correction -vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307 -vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302 +vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307 +vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302 # finer xc grids -Ar-fine-1.inp 1 4e-14 -21.10344502369165 +Ar-fine-1.inp 1 4e-14 -21.10344502369165 # a basis none first kind -H2O-none.inp 1 3e-14 -17.64549036281212 +H2O-none.inp 1 3e-14 -17.64549036281212 # extended pseudopotentials -h4.t1.inp 1 1.0E-14 -2.09271001057167 -h4.t2.inp 1 2e-13 -1.16908577342979 -h4.t3.inp 1 9e-14 -2.02728809228231 -h4.t4.inp 1 5e-14 2.2054533417672202 -h4.t5.inp 1 1.0E-14 -2.09271001057167 -h2.t1.inp 1 9e-14 -1.13667556231480 -h2.t2.inp 1 5e-14 -1.1366755623147999 +h4.t1.inp 1 1.0E-14 -2.09271001057167 +h4.t2.inp 1 2e-13 -1.16908577342979 +h4.t3.inp 1 9e-14 -2.02728809228231 +h4.t4.inp 1 5e-14 2.2054533417672202 +h4.t5.inp 1 1.0E-14 -2.09271001057167 +h2.t1.inp 1 9e-14 -1.13667556231480 +h2.t2.inp 1 5e-14 -1.1366755623147999 # EV93 xc functional -Li2-0-SCF-PBE.inp 53 2e-14 -3.4979477947377799 -Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606907 -Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88603502173859 -Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054495957291 -Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128988862489 +Li2-0-SCF-PBE.inp 53 2e-14 -3.4979477947377799 +Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606907 +Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88603502173859 +Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054495957291 +Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128988862489 # debug -Ne_debug.inp 1 1e-13 -34.33457110273914 +Ne_debug.inp 1 1e-13 -34.33457110273914 # ghost md -ghost_md.inp 1 1.0E-14 0 +ghost_md.inp 1 1.0E-14 0 +#EOF diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES b/tests/QS/regtest-gpw-2-1/TEST_FILES index ef6ffb8a44..356861708b 100644 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES @@ -4,14 +4,15 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #normal mode analysis -H2-vib.inp 8 9e-06 3855.5249239999998 +H2-vib.inp 8 9e-06 3855.5249239999998 # test thermostats -H2O-2.inp 1 3e-14 -17.146196449545901 -H2O-3.inp 1 4e-14 -17.14553123459409 -H2O-4.inp 1 3e-14 -17.14677584574921 +H2O-2.inp 1 3e-14 -17.146196449545901 +H2O-3.inp 1 4e-14 -17.14553123459409 +H2O-4.inp 1 3e-14 -17.14677584574921 # core ham bug -ZrO.inp 1 5e-14 -62.205201225176289 +ZrO.inp 1 5e-14 -62.205201225176289 # new xc routines -Ar-12.inp 1 3e-13 -21.042519995759061 -Ar-13.inp 1 8e-13 -21.12624107439710 +Ar-12.inp 1 3e-13 -21.042519995759061 +Ar-13.inp 1 8e-13 -21.12624107439710 # Metadynamics and restart of metadynamics +#EOF diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES b/tests/QS/regtest-gpw-2-2/TEST_FILES index bf02ab94e2..93c75c8a99 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -1,17 +1,18 @@ -H2O-meta_kinds.inp 1 4e-14 -17.161666748413939 -H2O-meta.inp 1 1.0E-14 -17.16168353864566 -H2O-meta_res0.inp 1 4e-14 -17.161737741363542 -H2O-meta_res1.inp 1 3e-14 -17.162007590211889 -H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901 -H2O-meta_res3.inp 1 3e-14 -17.16211383661781 +H2O-meta_kinds.inp 1 4e-14 -17.161666748413939 +H2O-meta.inp 1 1.0E-14 -17.16168353864566 +H2O-meta_res0.inp 1 4e-14 -17.161737741363542 +H2O-meta_res1.inp 1 3e-14 -17.162007590211889 +H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901 +H2O-meta_res3.inp 1 3e-14 -17.16211383661781 # tpss -H2O-tpss.inp 1 2e-13 -34.47559200675199 -# tpss new input -H2O-tpss_new.inp 1 2e-13 -34.47559200675199 +H2O-tpss.inp 1 2e-13 -34.47559200675199 +# tpss new input +H2O-tpss_new.inp 1 2e-13 -34.47559200675199 # farming -farming.inp 0 +farming.inp 0 #more checking on metadynamics RESTART -H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02 -H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02 -H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02 +H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02 +H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02 +H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02 #dimer with nested IO iteration levels +#EOF diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES index 720c0f4b70..e27506cd8b 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES @@ -1,18 +1,19 @@ -hcn_ts.inp 7 3e-10 -0.58467641930000003 -hcn_ts_r.inp 7 1e-07 0.084182408 +hcn_ts.inp 7 3e-10 -0.58467641930000003 +hcn_ts_r.inp 7 1e-07 0.084182408 # chain of two coordination numbers -hcn_md.inp 1 2e-14 -16.50121471894339 -hcn_meta_coord.inp 1 4e-14 -16.651136320178662 -hcn_meta_chaincoord.inp 1 7e-14 -16.64019903515767 -hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903515767 +hcn_md.inp 1 2e-14 -16.50121471894339 +hcn_meta_coord.inp 1 4e-14 -16.651136320178662 +hcn_meta_chaincoord.inp 1 7e-14 -16.64019903515767 +hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903515767 # Population colvar -H2O_meta_pop.inp 1 5e-08 -17.155197480118499 +H2O_meta_pop.inp 1 5e-08 -17.155197480118499 # Metadynamics with langevin on COLVAR -H2O_meta_langevin.inp 1 2e-07 -17.16840571384963 +H2O_meta_langevin.inp 1 2e-07 -17.16840571384963 #gyration radius -Au13ico_mtd.inp 1 2e-13 -433.32356092160364 +Au13ico_mtd.inp 1 2e-13 -433.32356092160364 # rmsd AB -Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79483290645879 -Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606666203451 -# tpss new input -H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035 +Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79483290645879 +Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606666203451 +# tpss new input +H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035 +#EOF diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index 7e10969e90..da6fcfecc4 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -4,64 +4,65 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Martyna-Tuckerman 3D -H+.inp 1 3e-11 0.018426233707780001 -H+.TI.inp 1 3e-11 0.018426233707780001 -He2H-.inp 1 1e-08 -0.64219584186817003 +H+.inp 1 3e-11 0.018426233707780001 +H+.TI.inp 1 3e-11 0.018426233707780001 +He2H-.inp 1 1e-08 -0.64219584186817003 # Bloechl decoupling technique -H+-bloechl.inp 1 6e-11 0.018423285333850001 -He2H-bloechl-md.inp 1 2e-11 -0.53855807719486004 -He2H-bloechl.inp 1 8e-12 -0.33998448719952001 -H2O-bloechl.inp 1 1e-13 -17.15579833538235 -H2O-bloechl-Spl.inp 1 2e-14 -17.155785426599749 -H2O-bloechl-restraint.inp 1 3e-12 -17.14839328273856 +H+-bloechl.inp 1 6e-11 0.018423285333850001 +He2H-bloechl-md.inp 1 2e-11 -0.53855807719486004 +He2H-bloechl.inp 1 8e-12 -0.33998448719952001 +H2O-bloechl.inp 1 1e-13 -17.15579833538235 +H2O-bloechl-Spl.inp 1 2e-14 -17.155785426599749 +H2O-bloechl-restraint.inp 1 3e-12 -17.14839328273856 # S**2 -CN.inp 4 1.0E-14 0.751382 +CN.inp 4 1.0E-14 0.751382 # testing of distributed rs grids -rsgrid-dist-1.inp 1 4e-14 -1.71460240489808 +rsgrid-dist-1.inp 1 4e-14 -1.71460240489808 #BSSE -2H2O_bsse.inp 5 1.0E-14 -0.000221 -2H2O_bsse_r.inp 5 1.0E-14 -0.000221 +2H2O_bsse.inp 5 1.0E-14 -0.000221 +2H2O_bsse_r.inp 5 1.0E-14 -0.000221 # This file is created from the previous run.. #H2O-1_3.restart 5 -3H2O_bsse.inp 5 1.0E-14 -1.271091 -3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271091 -OH-H2O-bsse.inp 5 1.0E-14 -0.112213 +3H2O_bsse.inp 5 1.0E-14 -1.271091 +3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271091 +OH-H2O-bsse.inp 5 1.0E-14 -0.112213 # Langevin dynamics -H2O-langevin-1.inp 1 1.0E-14 -17.14549194477159 -H2O-langevin-2.inp 1 1.0E-14 -17.14566019283182 +H2O-langevin-1.inp 1 1.0E-14 -17.14549194477159 +H2O-langevin-2.inp 1 1.0E-14 -17.14566019283182 #Ref grid -H2O-ref-1.inp 1 1.0E-14 -17.140234553218249 -H2O-ref-2.inp 1 3e-14 -17.14023455852142 +H2O-ref-1.inp 1 1.0E-14 -17.140234553218249 +H2O-ref-2.inp 1 3e-14 -17.14023455852142 # All-to-all single communication in parallel runs -H2O-ata.inp 1 1e-08 -17.14619639410385 +H2O-ata.inp 1 1e-08 -17.14619639410385 # Lowdin charges -CN-lowdin.inp 41 1.0E-14 1.000000 +CN-lowdin.inp 41 1.0E-14 1.000000 # High-spin restricted open Kohn-Sham -H-ROKS.inp 1 4e-14 -0.47437344090952999 -N-ROKS.inp 1 2e-13 -9.72861898224368 -O2-ROKS.inp 1 1.0E-14 -31.86289250210089 +H-ROKS.inp 1 4e-14 -0.47437344090952999 +N-ROKS.inp 1 2e-13 -9.72861898224368 +O2-ROKS.inp 1 1.0E-14 -31.86289250210089 # Onsager Model -H+solv1.inp 1 3e-12 -0.10460403923644 -H2O-solv.inp 1 1e-13 -14.76967241568809 -H2O-solv2.inp 1 1e-13 -14.76967241568809 +H+solv1.inp 1 3e-12 -0.10460403923644 +H2O-solv.inp 1 1e-13 -14.76967241568809 +H2O-solv2.inp 1 1e-13 -14.76967241568809 #XC_FUN NONE -H2O-xc_none.inp 1 5e-14 -13.34544335665420 +H2O-xc_none.inp 1 5e-14 -13.34544335665420 # ghost atom dynamics -dynamics.inp 1 3e-11 -15.53409412609153 +dynamics.inp 1 3e-11 -15.53409412609153 # RESP charges -CH3OH.inp 0 +CH3OH.inp 0 # distributed non-ortho grids -rsgrid-dist-2.inp 1 3e-14 -17.15330028494082 +rsgrid-dist-2.inp 1 3e-14 -17.15330028494082 # also write wavefunctions -rsgrid-dist-3.inp 1 3e-14 -16.47648910363991 +rsgrid-dist-3.inp 1 3e-14 -16.47648910363991 # ghost atom dynamics at high cutoff highlights problems -dynamics-2.inp 1 2e-13 -17.196994275195369 -ghost_overlap.inp 1 7e-14 -17.10554012837765 -ghost_overlap_vdw.inp 1 7e-14 -17.10561529908495 +dynamics-2.inp 1 2e-13 -17.196994275195369 +ghost_overlap.inp 1 7e-14 -17.10554012837765 +ghost_overlap_vdw.inp 1 7e-14 -17.10561529908495 # Population analyses -NO2-mulliken.inp 41 1.0E-14 1.000000 -NO2-lowdin.inp 41 1.0E-14 1.000000 +NO2-mulliken.inp 41 1.0E-14 1.000000 +NO2-lowdin.inp 41 1.0E-14 1.000000 # Test the new option relax_multiplicity -O2-UKS-GPW-relax_multip.inp 1 1.0E-14 -31.86509210046759 -H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069235402 -O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.865092095711109 +O2-UKS-GPW-relax_multip.inp 1 1.0E-14 -31.86509210046759 +H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069235402 +O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.865092095711109 +#EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index a9242f41cc..a132255021 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -4,69 +4,70 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # isokinetic ensemble -H2O-5.inp 1 2e-14 -17.14546535885577 +H2O-5.inp 1 2e-14 -17.14546535885577 # the added_MOs keyword -H2O-6.inp 1 2e-14 -17.14603641576940 +H2O-6.inp 1 2e-14 -17.14603641576940 # tests BFGS and LBFGS and CG -H2-geo-1.inp 1 2e-11 -0.58531808517407002 -H2-geo-2.inp 1 1.0E-14 -1.12365243716354 -H2-geo-3.inp 1 4e-14 -1.12364549811055 -H2-geo-4.inp 1 4e-13 -1.09108573590439 -H2-geo-5.inp 1 1E-11 -1.15154865141102 +H2-geo-1.inp 1 2e-11 -0.58531808517407002 +H2-geo-2.inp 1 1.0E-14 -1.12365243716354 +H2-geo-3.inp 1 4e-14 -1.12364549811055 +H2-geo-4.inp 1 4e-13 -1.09108573590439 +H2-geo-5.inp 1 1E-11 -1.15154865141102 # some problems with CU -Cu.inp 1 1.0E-14 -64.51883511637986 +Cu.inp 1 1.0E-14 -64.51883511637986 # test derivatives and keywords -H2O-debug-1.inp 1 1.0E-14 -8.12084591824419 -H2O-debug-2.inp 1 1.0E-14 -16.00183627256370 -H2O-debug-3.inp 1 4e-14 -15.74262975087415 -H2O-debug-4.inp 1 4e-14 -15.74262975087415 +H2O-debug-1.inp 1 1.0E-14 -8.12084591824419 +H2O-debug-2.inp 1 1.0E-14 -16.00183627256370 +H2O-debug-3.inp 1 4e-14 -15.74262975087415 +H2O-debug-4.inp 1 4e-14 -15.74262975087415 # new colvar -C2H4-meta.inp 1 7e-14 -14.34735860769307 +C2H4-meta.inp 1 7e-14 -14.34735860769307 # improved atomic_kind -test-pdb.inp 1 4e-14 -115.77996962493103 +test-pdb.inp 1 4e-14 -115.77996962493103 # Spin density DDAP charges -H2O+SC.inp 0 +H2O+SC.inp 0 # spin restraint -spin_restraint.inp 1 9e-11 -4.6386880246752602 +spin_restraint.inp 1 9e-11 -4.6386880246752602 #New grouping colvar -H2O-meta_g.inp 1 1.0E-14 -17.16168353864566 +H2O-meta_g.inp 1 1.0E-14 -17.16168353864566 #Colvar for hydronium -H2O-meta_hydro.inp 1 1e-13 -77.649658217726653 +H2O-meta_hydro.inp 1 1e-13 -77.649658217726653 #NPT ensemble with QS -H2O-7.inp 1 3e-14 -17.14737299477585 +H2O-7.inp 1 3e-14 -17.14737299477585 #test wavelet based poisson solver for different boundary conditions -H2O_wavelet_free.inp 1 1e-13 -16.594171446977342 -H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778 -H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258 +H2O_wavelet_free.inp 1 1e-13 -16.594171446977342 +H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778 +H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258 #function to compute splined values - distributed grids -NO2-EFG-1.inp 19 5e-12 0.28952078662756131 -H2O-8.inp 1 2e-13 -16.99998000521669 -H2O-9.inp 1 2e-13 -17.161512889864429 +NO2-EFG-1.inp 19 5e-12 0.28952078662756131 +H2O-8.inp 1 2e-13 -16.99998000521669 +H2O-9.inp 1 2e-13 -17.161512889864429 # a system with a very small (1x1) KS matrix -H.inp 1 2e-13 -0.40345508311902 +H.inp 1 2e-13 -0.40345508311902 # one (ghost) atom has no basis set associated -basis_none_1.inp 1 3e-12 -17.105695832610849 -basis_none_2.inp 1 1e-12 -17.11076702829529 +basis_none_1.inp 1 3e-12 -17.105695832610849 +basis_none_2.inp 1 1e-12 -17.11076702829529 # cell opt with a restart -cell-1.inp 7 1.0E-14 -21.0495583581 -cell-2.inp 7 1.0E-14 -21.0496558677 +cell-1.inp 7 1.0E-14 -21.0495583581 +cell-2.inp 7 1.0E-14 -21.0496558677 #multiple ddapc restraints -He3_multi_ddapc.inp 1 3e-09 -7.33496694404064 +He3_multi_ddapc.inp 1 3e-09 -7.33496694404064 #many added MOS with LSD -N.inp 1 2e-13 -9.66927782728161 -N_notfixedMM.inp 1 2e-13 -9.66080048623250 +N.inp 1 2e-13 -9.66927782728161 +N_notfixedMM.inp 1 2e-13 -9.66080048623250 #new diagonalization -h2o-otdiag.inp 1 4e-13 -17.099513470015619 -h2o-diag.inp 1 6e-14 -16.101057762203698 -h2o-diag-sub.inp 1 6e-14 -17.10796281400148 -h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079 +h2o-otdiag.inp 1 4e-13 -17.099513470015619 +h2o-diag.inp 1 6e-14 -16.101057762203698 +h2o-diag-sub.inp 1 6e-14 -17.10796281400148 +h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079 #external electrostatic field -H2O-extpot.inp 11 4e-14 -17.140002715561561 -H-extpot.inp 11 1e-12 0.367583149161544 -H2O-analytic_vee.inp 11 4e-14 -17.165089831978857 -H2O-read_cube.inp 11 4e-14 -17.165069594465521 +H2O-extpot.inp 11 4e-14 -17.140002715561561 +H-extpot.inp 11 1e-12 0.367583149161544 +H2O-analytic_vee.inp 11 4e-14 -17.165089831978857 +H2O-read_cube.inp 11 4e-14 -17.165069594465521 # welltempered metadynamics -2H2O_meta_welltemp.inp 1 2e-14 -34.163021551576243 -ND3_meta_welltemp.inp 1 1.0E-14 -11.80921591726063 -# gapw + npt -H2O-gapw.inp 1 3e-14 -17.138804316237351 +2H2O_meta_welltemp.inp 1 2e-14 -34.163021551576243 +ND3_meta_welltemp.inp 1 1.0E-14 -11.80921591726063 +# gapw + npt +H2O-gapw.inp 1 3e-14 -17.138804316237351 +#EOF diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES index 1f00be8635..1455eb8fe3 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ b/tests/QS/regtest-gpw-5/TEST_FILES @@ -4,18 +4,19 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # mixing procedures nr. 1 -si8_pmix.inp 1 3e-14 -31.292343006469419 -si8_kerker.inp 1 4e-14 -31.152242948509159 -si8_pulay.inp 1 1e-13 -31.160585460161109 -si8_broy.inp 1 1.0E-14 -31.148630076168342 -si8_pulay_md.inp 1 1.0E-14 -31.16148751725105 -si8_pulay_skip.inp 1 2e-14 -31.161454050888501 +si8_pmix.inp 1 3e-14 -31.292343006469419 +si8_kerker.inp 1 4e-14 -31.152242948509159 +si8_pulay.inp 1 1e-13 -31.160585460161109 +si8_broy.inp 1 1.0E-14 -31.148630076168342 +si8_pulay_md.inp 1 1.0E-14 -31.16148751725105 +si8_pulay_skip.inp 1 2e-14 -31.161454050888501 # cholesky methods -si8_pulay_reduce.inp 1 1e-13 -31.160585460160672 -si8_pulay_restore.inp 1 1e-13 -31.160585460161009 -si8_pulay_inverse.inp 1 9e-14 -31.160585460160981 -si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546015924 -si8_pulay_off.inp 1 5e-13 -33.01431207828869 +si8_pulay_reduce.inp 1 1e-13 -31.160585460160672 +si8_pulay_restore.inp 1 1e-13 -31.160585460161009 +si8_pulay_inverse.inp 1 9e-14 -31.160585460160981 +si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546015924 +si8_pulay_off.inp 1 5e-13 -33.01431207828869 # -si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239 -si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065 +si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239 +si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065 +#EOF diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES index 1ffd8928f6..5db47c63b4 100644 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES @@ -1,8 +1,9 @@ -si8_noort_broy_wc_jacobi_all.inp 23 5e-05 121.0552249429 -si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10 46.988569892999998 -si8_noort_broy_wc_jacobi_ene1.inp 23 3e-07 153.02482717820001 -si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.17721598330002 +si8_noort_broy_wc_jacobi_all.inp 23 5e-05 121.0552249429 +si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10 46.988569892999998 +si8_noort_broy_wc_jacobi_ene1.inp 23 3e-07 153.02482717820001 +si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.17721598330002 # -si8_lsd_broy_stm.inp 1 2e-13 -30.928315937216041 -si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4657860724001 -si8_lsd_broy_wc.inp 23 2e-09 2032.3804942081999 +si8_lsd_broy_stm.inp 1 2e-13 -30.928315937216041 +si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4657860724001 +si8_lsd_broy_wc.inp 23 2e-09 2032.3804942081999 +#EOF diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES index 1ce28f452b..f2f5485688 100644 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES @@ -1,8 +1,9 @@ -si8_lsd_broy_wc_rst.inp 23 1e-09 2111.2148538213 -si8_lsd_broy_wc_list.inp 23 2e-10 992.16927745839996 -si8_lsd_broy_wc_list_rst.inp 23 2e-10 991.9475511242 -si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499 +si8_lsd_broy_wc_rst.inp 23 1e-09 2111.2148538213 +si8_lsd_broy_wc_list.inp 23 2e-10 992.16927745839996 +si8_lsd_broy_wc_list_rst.inp 23 2e-10 991.9475511242 +si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499 # -c8_kerker.inp 1 1e-13 -44.11857262373198 -c8_pmix.inp 1 2e-13 -43.56688822488132 -c8_pmix_gapw.inp 1 5e-14 -41.112666150133407 +c8_kerker.inp 1 1e-13 -44.11857262373198 +c8_pmix.inp 1 2e-13 -43.56688822488132 +c8_pmix_gapw.inp 1 5e-14 -41.112666150133407 +#EOF diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index 1088553fd5..926c7adb6a 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -1,10 +1,11 @@ -c8_kerker_gapw.inp 1 5e-14 -41.63368236394499 +c8_kerker_gapw.inp 1 5e-14 -41.63368236394499 # -c8_broy.inp 1 1e-13 -43.77742436719371 -c8_broy_gop.inp 1 9e-07 -44.221327896913358 -c8_broy_gapw.inp 1 4e-14 -41.32902085078769 -c8_broy_gapw_gop.inp 1 1E-6 -41.865526763974422 +c8_broy.inp 1 1e-13 -43.77742436719371 +c8_broy_gop.inp 1 9e-07 -44.221327896913358 +c8_broy_gapw.inp 1 4e-14 -41.32902085078769 +c8_broy_gapw_gop.inp 1 1E-6 -41.865526763974422 # NLCC corrected pseudos with forces -Ne_nlcc_md.inp 1 5e-14 -70.152540242702045 +Ne_nlcc_md.inp 1 5e-14 -70.152540242702045 # diagonalization library -c8_broy_elpa.inp 1 1e-13 -43.77742436719360 +c8_broy_elpa.inp 1 1e-13 -43.77742436719360 +#EOF diff --git a/tests/QS/regtest-gpw-7/TEST_FILES b/tests/QS/regtest-gpw-7/TEST_FILES index c19066dec7..ea20cdac5f 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ b/tests/QS/regtest-gpw-7/TEST_FILES @@ -1,10 +1,11 @@ # Krylov space refiniment -si8_pmix_otdiag.inp 1 7e-14 -30.94979216408640 -si8_broy_kry.inp 1 2e-10 -31.065344498161199 -si8_broy_kry_r.inp 1 3e-11 -31.065371268044029 +si8_pmix_otdiag.inp 1 7e-14 -30.94979216408640 +si8_broy_kry.inp 1 2e-10 -31.065344498161199 +si8_broy_kry_r.inp 1 3e-11 -31.065371268044029 #metadyn with min displacement -H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928644E+02 -H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02 +H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928644E+02 +H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02 # smearing and g-space mixing with LSD -si8_broy_lsd.inp 1 1.0E-14 -31.14863007675815 -md-01.inp 2 1.0E-14 -0.116386167908E+01 +si8_broy_lsd.inp 1 1.0E-14 -31.14863007675815 +md-01.inp 2 1.0E-14 -0.116386167908E+01 +#EOF diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index 491bfc6e88..a6179bddc4 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -1,17 +1,18 @@ # bugs in berry phase dipole -bug_ai_moments.inp 39 1.0E-14 0.28412120 +bug_ai_moments.inp 39 1.0E-14 0.28412120 # -si8_broy_stm.inp 1 2e-13 -30.92831593721609 -si8_broy_wc.inp 23 2e-06 1902.3469570831001 -si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001 -si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048765 +si8_broy_stm.inp 1 2e-13 -30.92831593721609 +si8_broy_wc.inp 23 2e-06 1902.3469570831001 +si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001 +si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048765 # block Davidson diagonalization -si8_broy_dav_t300.inp 1 3e-12 -30.971242893105551 -si8_broy_dav_t300_r.inp 1 7e-14 -31.065361047999371 -si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031 -si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207003608 -si8_broy_std_md.inp 1 3e-14 -31.065487707041239 -si8_broy_dav_md.inp 1 1E-13 -31.072835506870771 -si8_broy_davsparse_md.inp 1 5e-14 -31.06607603273009 +si8_broy_dav_t300.inp 1 3e-12 -30.971242893105551 +si8_broy_dav_t300_r.inp 1 7e-14 -31.065361047999371 +si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031 +si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207003608 +si8_broy_std_md.inp 1 3e-14 -31.065487707041239 +si8_broy_dav_md.inp 1 1E-13 -31.072835506870771 +si8_broy_davsparse_md.inp 1 5e-14 -31.06607603273009 # -si8_broy_ch.inp 1 3e-14 -30.95911274380945 +si8_broy_ch.inp 1 3e-14 -30.95911274380945 +#EOF diff --git a/tests/QS/regtest-gw/TEST_FILES b/tests/QS/regtest-gw/TEST_FILES index 47593c2671..ed5fca1b4a 100644 --- a/tests/QS/regtest-gw/TEST_FILES +++ b/tests/QS/regtest-gw/TEST_FILES @@ -1,2 +1,3 @@ -G0W0_H2O_PBE0.inp 11 1e-09 -17.137164503117223 -G0W0_H2O_PBE_ev_sc.inp 11 1e-08 -17.10201170062685 +G0W0_H2O_PBE0.inp 11 1e-09 -17.137164503117223 +G0W0_H2O_PBE_ev_sc.inp 11 1e-08 -17.10201170062685 +#EOF diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES b/tests/QS/regtest-hfx-periodic/TEST_FILES index 6805829f40..eab9de6ece 100644 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES @@ -1,12 +1,13 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -H2O-trunc-2.inp 1 5e-11 -75.999435045011069 -H2O-trunc-auto.inp 1 5e-11 -75.999435045011097 -H2O-coul-0.inp 1 1.0E-14 -76.02314790926955 -H2O-trunc-auto-md.inp 2 3e-10 -75.238597654700001 -CH3-trunc-auto.inp 1 4e-10 -39.130055305219678 -CH3-trunc-1.inp 1 2e-10 -39.361163097623439 -CH3-trunc-auto-md.inp 2 1e-09 -38.726430190599999 -CH3-coul-0.inp 1 9e-14 -39.399102296891009 -h2o-respa.inp 1 6e-13 -76.023109187259081 +H2O-trunc-2.inp 1 5e-11 -75.999435045011069 +H2O-trunc-auto.inp 1 5e-11 -75.999435045011097 +H2O-coul-0.inp 1 1.0E-14 -76.02314790926955 +H2O-trunc-auto-md.inp 2 3e-10 -75.238597654700001 +CH3-trunc-auto.inp 1 4e-10 -39.130055305219678 +CH3-trunc-1.inp 1 2e-10 -39.361163097623439 +CH3-trunc-auto-md.inp 2 1e-09 -38.726430190599999 +CH3-coul-0.inp 1 9e-14 -39.399102296891009 +h2o-respa.inp 1 6e-13 -76.023109187259081 +#EOF diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES b/tests/QS/regtest-hfx-stress/TEST_FILES index ffaf9ecace..ed4973fbe6 100644 --- a/tests/QS/regtest-hfx-stress/TEST_FILES +++ b/tests/QS/regtest-hfx-stress/TEST_FILES @@ -1,7 +1,8 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -ch3-admm.inp 31 6e-09 -7.1722067999999997 -ch3.inp 31 7e-09 28.390280199999999 -ch4-admm.inp 31 7e-06 -7.1069467700000004 -h2o.inp 31 2e-08 1.26297506E+01 +ch3-admm.inp 31 6e-09 -7.1722067999999997 +ch3.inp 31 7e-09 28.390280199999999 +ch4-admm.inp 31 7e-06 -7.1069467700000004 +h2o.inp 31 2e-08 1.26297506E+01 +#EOF diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index 831e7858ab..250d7ba2cb 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES @@ -1,9 +1,10 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH3-HSE06.inp 1 3e-13 -7.36850965923357 -CH3-PBE0.inp 1 1e-13 -7.3693624812253598 -CH3-PBE0_TC.inp 1 1e-13 -7.3588012860483296 -CH4-HSE06.inp 1 2e-13 -8.07752172788651 -CH4-PBE0.inp 1 2e-13 -8.07859057532626 -CH4-PBE0_TC.inp 1 2e-13 -8.06493647364573 +CH3-HSE06.inp 1 3e-13 -7.36850965923357 +CH3-PBE0.inp 1 1e-13 -7.3693624812253598 +CH3-PBE0_TC.inp 1 1e-13 -7.3588012860483296 +CH4-HSE06.inp 1 2e-13 -8.07752172788651 +CH4-PBE0.inp 1 2e-13 -8.07859057532626 +CH4-PBE0_TC.inp 1 2e-13 -8.06493647364573 +#EOF diff --git a/tests/QS/regtest-hfx/TEST_FILES b/tests/QS/regtest-hfx/TEST_FILES index 13158fb979..57aeec0ef7 100644 --- a/tests/QS/regtest-hfx/TEST_FILES +++ b/tests/QS/regtest-hfx/TEST_FILES @@ -1,19 +1,20 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -H2O-hfx-1.inp 1 1.0E-14 -75.88215402262148 -H2O-hfx-2.inp 1 1.0E-14 -75.88215402262149 -H2O-hfx-3.inp 1 6e-14 -75.90339017119409 -CH-hfx-md.inp 2 1e-11 -0.382647034597E+02 -CH-hfx-md-2.inp 2 1e-11 -38.26470346 -H2O_pw.inp 22 1.0E-14 -3.7204188635 -4H2O-disk.inp 1 2e-13 -301.75610687334358 -4H2O-mix-disk-ram.inp 1 2e-13 -301.75610687334415 -4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13 -301.75610687334415 -H2O-hfx-emd.inp 2 1.0E-14 -0.168759281688E+02 -H2O-hfx-emd-restart.inp 2 1E-11 -16.8759281689 -H2O-hfx-atprop.inp 1 8e-14 -16.955115129211752 -H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398028193E+02 -H2O-hfx-ls-rtp.inp 1 1.0E-14 -16.8398077850 -H2O-hfx-ls-rtp-bch.inp 1 1.0E-14 -16.8398077850 -H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398027913E+02 +H2O-hfx-1.inp 1 1.0E-14 -75.88215402262148 +H2O-hfx-2.inp 1 1.0E-14 -75.88215402262149 +H2O-hfx-3.inp 1 6e-14 -75.90339017119409 +CH-hfx-md.inp 2 1e-11 -0.382647034597E+02 +CH-hfx-md-2.inp 2 1e-11 -38.26470346 +H2O_pw.inp 22 1.0E-14 -3.7204188635 +4H2O-disk.inp 1 2e-13 -301.75610687334358 +4H2O-mix-disk-ram.inp 1 2e-13 -301.75610687334415 +4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13 -301.75610687334415 +H2O-hfx-emd.inp 2 1.0E-14 -0.168759281688E+02 +H2O-hfx-emd-restart.inp 2 1E-11 -16.8759281689 +H2O-hfx-atprop.inp 1 8e-14 -16.955115129211752 +H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398028193E+02 +H2O-hfx-ls-rtp.inp 1 1.0E-14 -16.8398077850 +H2O-hfx-ls-rtp-bch.inp 1 1.0E-14 -16.8398077850 +H2O-hfx-ls-emd-bch.inp 2 1.0E-14 -0.168398027913E+02 +#EOF diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES b/tests/QS/regtest-hirshfeld/TEST_FILES index 203fc52892..34a980c23f 100644 --- a/tests/QS/regtest-hirshfeld/TEST_FILES +++ b/tests/QS/regtest-hirshfeld/TEST_FILES @@ -4,21 +4,22 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -htest_1.inp 1 2e-14 -17.146036415769402 -htest_2.inp 1 2e-14 -17.146036415769402 -htest_3.inp 1 3e-14 -17.146036415769402 -htest_4.inp 1 2e-14 -17.146036415769402 -htest_5.inp 1 3e-14 -17.146036415769402 -htest_6.inp 1 2e-14 -17.146036415769402 -htest_7.inp 1 1.0E-14 -17.137717130407751 -htest_8.inp 1 1.0E-14 -17.137717130407751 -htest_9.inp 1 1.0E-14 -17.137717130407751 -hlsd_1.inp 1 2e-14 -16.81101156919301 -hlsd_2.inp 1 1.0E-14 -16.811011569192999 -hlsd_3.inp 1 1.0E-14 -16.811011569192999 -hlsd_4.inp 1 1.0E-14 -16.81101156919301 -hlsd_5.inp 1 2e-14 -16.81101156919301 -hlsd_6.inp 1 4e-14 -16.80070757657565 -hlsd_7.inp 1 4e-14 -16.80070757657565 -hlsd_8.inp 1 4e-14 -16.80070757657565 -hlsd_9.inp 1 4e-14 -16.80070757657565 +htest_1.inp 1 2e-14 -17.146036415769402 +htest_2.inp 1 2e-14 -17.146036415769402 +htest_3.inp 1 3e-14 -17.146036415769402 +htest_4.inp 1 2e-14 -17.146036415769402 +htest_5.inp 1 3e-14 -17.146036415769402 +htest_6.inp 1 2e-14 -17.146036415769402 +htest_7.inp 1 1.0E-14 -17.137717130407751 +htest_8.inp 1 1.0E-14 -17.137717130407751 +htest_9.inp 1 1.0E-14 -17.137717130407751 +hlsd_1.inp 1 2e-14 -16.81101156919301 +hlsd_2.inp 1 1.0E-14 -16.811011569192999 +hlsd_3.inp 1 1.0E-14 -16.811011569192999 +hlsd_4.inp 1 1.0E-14 -16.81101156919301 +hlsd_5.inp 1 2e-14 -16.81101156919301 +hlsd_6.inp 1 4e-14 -16.80070757657565 +hlsd_7.inp 1 4e-14 -16.80070757657565 +hlsd_8.inp 1 4e-14 -16.80070757657565 +hlsd_9.inp 1 4e-14 -16.80070757657565 +#EOF diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES index 3c89fad70a..142e0a2fbe 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES +++ b/tests/QS/regtest-hole-funct/TEST_FILES @@ -1,13 +1,14 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -CH_BeckeRoussel_R_0.0.inp 1 2e-14 -5.83598205931219 -CH_BeckeRoussel_R_1.0.inp 1 3e-13 -5.19566047832476 -H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710761742 -H2O_BeckeRoussel_R_1.0.inp 1 1.0E-14 -13.79372850055908 -H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775 -CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251 -H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465 -CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148 -CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998 -H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364 +CH_BeckeRoussel_R_0.0.inp 1 2e-14 -5.83598205931219 +CH_BeckeRoussel_R_1.0.inp 1 3e-13 -5.19566047832476 +H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710761742 +H2O_BeckeRoussel_R_1.0.inp 1 1.0E-14 -13.79372850055908 +H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775 +CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251 +H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465 +CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148 +CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998 +H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364 +#EOF diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES b/tests/QS/regtest-hybrid-1/TEST_FILES index 89e03200fa..d7dde92b57 100644 --- a/tests/QS/regtest-hybrid-1/TEST_FILES +++ b/tests/QS/regtest-hybrid-1/TEST_FILES @@ -1,7 +1,8 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -H2O-hybrid-bhandh.inp 1 1.0E-14 -75.904821172142746 -H2O-hybrid-bhandhlyp.inp 1 1.0E-14 -76.335580504386499 -H2O-hybrid-pbe0.inp 1 1.0E-14 -76.319953334327153 -H2O-hybrid-b3lyp.inp 1 4e-14 -76.373389389689692 +H2O-hybrid-bhandh.inp 1 1.0E-14 -75.904821172142746 +H2O-hybrid-bhandhlyp.inp 1 1.0E-14 -76.335580504386499 +H2O-hybrid-pbe0.inp 1 1.0E-14 -76.319953334327153 +H2O-hybrid-b3lyp.inp 1 4e-14 -76.373389389689692 +#EOF diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES b/tests/QS/regtest-hybrid-2/TEST_FILES index 6dcc62632e..d66d84d13e 100644 --- a/tests/QS/regtest-hybrid-2/TEST_FILES +++ b/tests/QS/regtest-hybrid-2/TEST_FILES @@ -1,7 +1,8 @@ -H2O-hybrid-b3lyp-g03.inp 1 3e-14 -76.41035425153540 -CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13 -39.833524645928193 -CH3-hybrid-handh-lsd.inp 1 1e-13 -39.504160757378472 -CH3-hybrid-handhlyp-lsd.inp 1 1e-13 -39.823749646832162 -CH3-hybrid-pbe0-lsd.inp 1 1e-13 -39.780042915982101 -NE-hybrid-HSE03-lda.inp 1 2e-14 -128.91384797313992 -NE-hybrid-HSE06-lda.inp 1 9e-13 -128.80112152310457 +H2O-hybrid-b3lyp-g03.inp 1 3e-14 -76.41035425153540 +CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13 -39.833524645928193 +CH3-hybrid-handh-lsd.inp 1 1e-13 -39.504160757378472 +CH3-hybrid-handhlyp-lsd.inp 1 1e-13 -39.823749646832162 +CH3-hybrid-pbe0-lsd.inp 1 1e-13 -39.780042915982101 +NE-hybrid-HSE03-lda.inp 1 2e-14 -128.91384797313992 +NE-hybrid-HSE06-lda.inp 1 9e-13 -128.80112152310457 +#EOF diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES b/tests/QS/regtest-hybrid-3/TEST_FILES index 2f7b373f7c..87cbda7262 100644 --- a/tests/QS/regtest-hybrid-3/TEST_FILES +++ b/tests/QS/regtest-hybrid-3/TEST_FILES @@ -1,7 +1,8 @@ -CH3-hybrid-HSE06-lsd.inp 1 1e-13 -39.78495160296535 -H2O-hybrid-b3lyp_shortcut.inp 1 4e-14 -76.373389389689692 -H2O-hybrid-pbe0_shortcut.inp 1 1.0E-14 -76.319953334327153 -Li-hybrid-rcam-b3lyp.inp 1 3e-08 -7.4460773270220502 -Ne-hybrid-rcam-b3lyp.inp 1 1e-11 -128.87260245488937 -Li-hybrid-MCY3.inp 1 1e-13 -7.4632360271294296 -Ne-hybrid-MCY3.inp 1 3e-12 -128.86159937473883 +CH3-hybrid-HSE06-lsd.inp 1 1e-13 -39.78495160296535 +H2O-hybrid-b3lyp_shortcut.inp 1 4e-14 -76.373389389689692 +H2O-hybrid-pbe0_shortcut.inp 1 1.0E-14 -76.319953334327153 +Li-hybrid-rcam-b3lyp.inp 1 3e-08 -7.4460773270220502 +Ne-hybrid-rcam-b3lyp.inp 1 1e-11 -128.87260245488937 +Li-hybrid-MCY3.inp 1 1e-13 -7.4632360271294296 +Ne-hybrid-MCY3.inp 1 3e-12 -128.86159937473883 +#EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index e046dc3171..ddd7367ed8 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES +++ b/tests/QS/regtest-hybrid-4/TEST_FILES @@ -1,9 +1,10 @@ -H2_PW_HFX.inp 22 1.0E-14 -0.7221763379 -CH4-PBE0_TC.inp 1 8e-14 -7.9439220739606702 -CH3-PBE0_TC.inp 1 6e-14 -7.3435180381291101 -CH3-PBE0_TC_LRC.inp 1 2e-14 -7.3584876704013196 -CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773 -farming-1.inp 0 -Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946 -Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008 -wB97X-V.inp 1 3e-13 -1.12035349906292 +H2_PW_HFX.inp 22 1.0E-14 -0.7221763379 +CH4-PBE0_TC.inp 1 8e-14 -7.9439220739606702 +CH3-PBE0_TC.inp 1 6e-14 -7.3435180381291101 +CH3-PBE0_TC_LRC.inp 1 2e-14 -7.3584876704013196 +CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773 +farming-1.inp 0 +Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946 +Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008 +wB97X-V.inp 1 3e-13 -1.12035349906292 +#EOF diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES index 86e86afc44..b3c1da0d01 100644 --- a/tests/QS/regtest-kg/TEST_FILES +++ b/tests/QS/regtest-kg/TEST_FILES @@ -1,18 +1,19 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -H2_MD.inp 11 7e-07 -H2_MD-2.inp 11 7e-07 -H2_MD-3.inp 11 7e-07 -H2-libxc.inp 11 5e-14 -H2-libxc-ot.inp 11 4e-14 -H2-libxc-diag.inp 11 5e-14 -geo-phase-1.inp 11 5e-07 -2.229647716115335 -geo-phase-2.inp 0 -H2_KG-1.inp 11 7e-07 -H2_KG-2.inp 11 1e-06 -H2_H2O-xcLC.inp 11 1e-10 -H2_H2O-xcLLP.inp 11 1e-10 -H2_H2O-xcPW86.inp 11 1e-10 -H2_H2O-xcPW91.inp 11 1e-10 -H2_H2O-xcT92.inp 11 1e-10 +H2_MD.inp 11 7e-07 +H2_MD-2.inp 11 7e-07 +H2_MD-3.inp 11 7e-07 +H2-libxc.inp 11 5e-14 +H2-libxc-ot.inp 11 4e-14 +H2-libxc-diag.inp 11 5e-14 +geo-phase-1.inp 11 5e-07 -2.229647716115335 +geo-phase-2.inp 0 +H2_KG-1.inp 11 7e-07 +H2_KG-2.inp 11 1e-06 +H2_H2O-xcLC.inp 11 1e-10 +H2_H2O-xcLLP.inp 11 1e-10 +H2_H2O-xcPW86.inp 11 1e-10 +H2_H2O-xcPW91.inp 11 1e-10 +H2_H2O-xcT92.inp 11 1e-10 +#EOF diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES index a9f5db9a13..050214287e 100644 --- a/tests/QS/regtest-kp-1/TEST_FILES +++ b/tests/QS/regtest-kp-1/TEST_FILES @@ -3,9 +3,10 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -c_1.inp 1 1.0E-14 -45.103846597974332 -c_2.inp 1 1.0E-14 -45.679967422369202 -c_3.inp 1 2e-14 -45.665857130851158 -c_4.inp 1 3e-14 -45.66762355620304 -c_gapw.inp 1 1.0E-14 -302.06068361500655 -c_gapwxc.inp 1 1.0E-14 -45.665697201182937 +c_1.inp 1 1.0E-14 -45.103846597974332 +c_2.inp 1 1.0E-14 -45.679967422369202 +c_3.inp 1 2e-14 -45.665857130851158 +c_4.inp 1 3e-14 -45.66762355620304 +c_gapw.inp 1 1.0E-14 -302.06068361500655 +c_gapwxc.inp 1 1.0E-14 -45.665697201182937 +#EOF diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES index 123afd0429..6d30e0114d 100644 --- a/tests/QS/regtest-libxc/TEST_FILES +++ b/tests/QS/regtest-libxc/TEST_FILES @@ -3,12 +3,13 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035425153540 -H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251469094 -H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.132898334541299 -H2O_pbe_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.231162514734059 -H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035425153535 -H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.1328983345452 -H2O-tpssx_libxc.inp 1 3e-13 -33.883009632073247 -diamond_br89_libxc_uks.inp 1 7e-14 -diamond_br89_libxc.inp 1 7e-14 +H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035425153540 +H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251469094 +H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.132898334541299 +H2O_pbe_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.231162514734059 +H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035425153535 +H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.1328983345452 +H2O-tpssx_libxc.inp 1 3e-13 -33.883009632073247 +diamond_br89_libxc_uks.inp 1 7e-14 +diamond_br89_libxc.inp 1 7e-14 +#EOF diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index 74377adfb3..be5ad7b31e 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ b/tests/QS/regtest-linearscaling/TEST_FILES @@ -3,6 +3,7 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -test-shrt.inp 0 -w3-filter.inp 1 8.0E-13 -51.140517908724917 -w3-filter-2.inp 1 1.0E-14 -78.30555080270769 +test-shrt.inp 0 +w3-filter.inp 1 8.0E-13 -51.140517908724917 +w3-filter-2.inp 1 1.0E-14 -78.30555080270769 +#EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index b867b007a8..926e99e406 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -5,12 +5,13 @@ # 46 compares final value of Powell optimization # for details see cp2k/tools/do_regtest # LRIGPW -H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898 -H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943 -H2_tz2p_lri_ot.inp 1 9e-12 -1.10263848158573 -O2_opt_lribas.inp 46 1.0E-14 0.0001055025 -O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 -O2_debug_ints.inp 0 -H2O_lri_stress.inp 1 6e-13 -17.149977604935881 -H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297 -H2O_lri_shg.inp 1 2e-13 -10.250906137325609 +H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898 +H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943 +H2_tz2p_lri_ot.inp 1 9e-12 -1.10263848158573 +O2_opt_lribas.inp 46 1.0E-14 0.0001055025 +O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670 +O2_debug_ints.inp 0 +H2O_lri_stress.inp 1 6e-13 -17.149977604935881 +H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297 +H2O_lri_shg.inp 1 2e-13 -10.250906137325609 +#EOF diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES b/tests/QS/regtest-ls-rtp/TEST_FILES index 1a052de9f2..82a0509f2d 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES +++ b/tests/QS/regtest-ls-rtp/TEST_FILES @@ -4,15 +4,16 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -H2O-ls-emd.inp 1 1e-11 -17.0890686606 -H2O-ls-rtp-bch.inp 1 1.0E-14 -17.0890773065 -H2O-ls-rtp.inp 1 1.0E-14 -17.0890773264 -H2O-ls-rtp-scf-restart.inp 1 1.0E-14 -17.0890773264 -H2O-ls-emd-scf-restart.inp 1 1e-11 -17.0890686606 -H2O-ls-emd-mcweeny.inp 1 1e-11 -17.0890686606 -H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 -17.0890598734 -emd-KG.inp 1 1e-14 -18.1068269888 -H2plus-ls-rtp.inp 1 1.0E-14 -0.5280970816 -H2plus-ls-rtp2.inp 1 1.0E-14 -0.5362416616 -H2O-ls-ortho-emd.inp 1 1.0E-14 -17.0889974663 -H2O-ls-emd-mixing.inp 1 1e-11 -17.0889404255 +H2O-ls-emd.inp 1 1e-11 -17.0890686606 +H2O-ls-rtp-bch.inp 1 1.0E-14 -17.0890773065 +H2O-ls-rtp.inp 1 1.0E-14 -17.0890773264 +H2O-ls-rtp-scf-restart.inp 1 1.0E-14 -17.0890773264 +H2O-ls-emd-scf-restart.inp 1 1e-11 -17.0890686606 +H2O-ls-emd-mcweeny.inp 1 1e-11 -17.0890686606 +H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 -17.0890598734 +emd-KG.inp 1 1e-14 -18.1068269888 +H2plus-ls-rtp.inp 1 1.0E-14 -0.5280970816 +H2plus-ls-rtp2.inp 1 1.0E-14 -0.5362416616 +H2O-ls-ortho-emd.inp 1 1.0E-14 -17.0889974663 +H2O-ls-emd-mixing.inp 1 1e-11 -17.0889404255 +#EOF diff --git a/tests/QS/regtest-lsroks/TEST_FILES b/tests/QS/regtest-lsroks/TEST_FILES index 356e7ae781..83f3c5326b 100644 --- a/tests/QS/regtest-lsroks/TEST_FILES +++ b/tests/QS/regtest-lsroks/TEST_FILES @@ -1 +1,2 @@ -O2.inp 1 2e-13 -31.43642997805777 +O2.inp 1 2e-13 -31.43642997805777 +#EOF diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES index eecc7bfc59..433e774059 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -3,23 +3,24 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -extrap-1.inp 1 3e-14 -34.297439482884457 -extrap-2.inp 1 3e-14 -34.29743973262724 -extrap-3.inp 1 1.0E-14 -34.29743973259221 -extrap-4.inp 1 4e-06 -23.968203720587439 -extrap-5.inp 1 1.0E-14 -34.29743973259221 -extrap-6.inp 1 3e-14 -34.29743996643133 -extrap-7.inp 1 4e-14 -24.76644638274723 -extrap-8.inp 1 1.0E-14 -34.29743818524954 -extrap-9.inp 1 1.0E-14 -34.297439690709957 -extrap-10.inp 1 1.0E-14 -34.29743973259221 -extrap-1-far.inp 1 1.0E-14 -34.037891375210037 -extrap-2-far.inp 1 2e-14 -34.037891355615457 -extrap-3-far.inp 1 3e-14 -34.03789135566709 -extrap-4-far.inp 1 3e-12 -34.037891355665508 -extrap-5-far.inp 1 3e-14 -34.03789135566709 -extrap-6-far.inp 1 8e-14 -34.03789123925006 -extrap-7-far.inp 1 1.0E-14 -34.037891330267698 -extrap-8-far.inp 1 1.0E-14 -34.037891355666268 -extrap-9-far.inp 1 2e-14 -34.037891566935699 -extrap-10-far.inp 1 3e-14 -34.03789135566709 +extrap-1.inp 1 3e-14 -34.297439482884457 +extrap-2.inp 1 3e-14 -34.29743973262724 +extrap-3.inp 1 1.0E-14 -34.29743973259221 +extrap-4.inp 1 4e-06 -23.968203720587439 +extrap-5.inp 1 1.0E-14 -34.29743973259221 +extrap-6.inp 1 3e-14 -34.29743996643133 +extrap-7.inp 1 4e-14 -24.76644638274723 +extrap-8.inp 1 1.0E-14 -34.29743818524954 +extrap-9.inp 1 1.0E-14 -34.297439690709957 +extrap-10.inp 1 1.0E-14 -34.29743973259221 +extrap-1-far.inp 1 1.0E-14 -34.037891375210037 +extrap-2-far.inp 1 2e-14 -34.037891355615457 +extrap-3-far.inp 1 3e-14 -34.03789135566709 +extrap-4-far.inp 1 3e-12 -34.037891355665508 +extrap-5-far.inp 1 3e-14 -34.03789135566709 +extrap-6-far.inp 1 8e-14 -34.03789123925006 +extrap-7-far.inp 1 1.0E-14 -34.037891330267698 +extrap-8-far.inp 1 1.0E-14 -34.037891355666268 +extrap-9-far.inp 1 2e-14 -34.037891566935699 +extrap-10-far.inp 1 3e-14 -34.03789135566709 +#EOF diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES index 33f59aa70e..23190b7850 100644 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES @@ -3,7 +3,8 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -langevin_regions-1.inp 1 4e-14 -34.28350376127468 -langevin_regions-2.inp 1 4e-14 -34.296779972654349 -langevin_regions-3.inp 1 4e-14 -34.28350376127468 -langevin_regions-4.inp 1 3e-14 -34.287272756211649 +langevin_regions-1.inp 1 4e-14 -34.28350376127468 +langevin_regions-2.inp 1 4e-14 -34.296779972654349 +langevin_regions-3.inp 1 4e-14 -34.28350376127468 +langevin_regions-4.inp 1 3e-14 -34.287272756211649 +#EOF diff --git a/tests/QS/regtest-meta/TEST_FILES b/tests/QS/regtest-meta/TEST_FILES index d06b9b8412..d9e286e2be 100644 --- a/tests/QS/regtest-meta/TEST_FILES +++ b/tests/QS/regtest-meta/TEST_FILES @@ -3,4 +3,5 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-IP-meta.inp 2 1e-11 -17.1588389952 +H2O-IP-meta.inp 2 1e-11 -17.1588389952 +#EOF diff --git a/tests/QS/regtest-mp2-1/TEST_FILES b/tests/QS/regtest-mp2-1/TEST_FILES index 3a7e593576..c19d26150b 100644 --- a/tests/QS/regtest-mp2-1/TEST_FILES +++ b/tests/QS/regtest-mp2-1/TEST_FILES @@ -1,2 +1,3 @@ -H2O-01.inp 11 3e-13 -76.26303523501241 -Li.inp 11 4e-13 -7.4428874636676667 +H2O-01.inp 11 3e-13 -76.26303523501241 +Li.inp 11 4e-13 -7.4428874636676667 +#EOF diff --git a/tests/QS/regtest-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES index 3cea52cdc4..90882837e7 100644 --- a/tests/QS/regtest-mp2-2/TEST_FILES +++ b/tests/QS/regtest-mp2-2/TEST_FILES @@ -1,2 +1,3 @@ -Ne2.inp 11 1e-13 -257.6386916124826 -H2O-02.inp 11 8e-14 -17.157097357548857 +Ne2.inp 11 1e-13 -257.6386916124826 +H2O-02.inp 11 8e-14 -17.157097357548857 +#EOF diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES index 228863fbdb..59a9c74140 100644 --- a/tests/QS/regtest-mp2-3/TEST_FILES +++ b/tests/QS/regtest-mp2-3/TEST_FILES @@ -1,2 +1,3 @@ -H2O-03.inp 11 3e-13 -17.156342200878413 -CH3_GPW.inp 11 4e-13 -7.2996767350835619 +H2O-03.inp 11 3e-13 -17.156342200878413 +CH3_GPW.inp 11 4e-13 -7.2996767350835619 +#EOF diff --git a/tests/QS/regtest-mp2-4/TEST_FILES b/tests/QS/regtest-mp2-4/TEST_FILES index b0ba88c079..794f6065e2 100644 --- a/tests/QS/regtest-mp2-4/TEST_FILES +++ b/tests/QS/regtest-mp2-4/TEST_FILES @@ -1,2 +1,3 @@ -H2O_NO_HFX.inp 11 7e-14 -17.253519557486246 -H2O_ADMM_MP2.inp 11 1e-11 -17.275288074987628 +H2O_NO_HFX.inp 11 7e-14 -17.253519557486246 +H2O_ADMM_MP2.inp 11 1e-11 -17.275288074987628 +#EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index e7de546dfb..cb6a4e3b60 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -1,3 +1,4 @@ -H2O_grad_gpw.inp 11 7e-11 -17.082584774463687 -H2_H2_no_freeHFX.inp 11 3e-14 -O2_dyn.inp 11 2e-11 -31.653804574525605 +H2O_grad_gpw.inp 11 7e-11 -17.082584774463687 +H2_H2_no_freeHFX.inp 11 3e-14 +O2_dyn.inp 11 2e-11 -31.653804574525605 +#EOF diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES index 501f165800..bd1ba9e4fa 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -1,2 +1,3 @@ -H2O_stress_an.inp 31 1E-5 -0.78262624400000003 -H2_stress_num.inp 31 2e-04 +H2O_stress_an.inp 31 1E-5 -0.78262624400000003 +H2_stress_num.inp 31 2e-04 +#EOF diff --git a/tests/QS/regtest-nmr-1/TEST_FILES b/tests/QS/regtest-nmr-1/TEST_FILES index 05f999dee1..0b5e3c310c 100644 --- a/tests/QS/regtest-nmr-1/TEST_FILES +++ b/tests/QS/regtest-nmr-1/TEST_FILES @@ -3,19 +3,20 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-NMR-1.inp 14 1.0E-14 0.605916E+02 -H2O-NMR-1_rst.inp 14 1.0E-14 0.605916E+02 -H2O-NMR-2.inp 14 1.0E-14 0.605387E+02 -H2O-NMR-3.inp 14 1.0E-14 0.604205E+02 -H2O-NMR-4.inp 14 1.0E-14 0.751661E+02 -H2O-NMR-5.inp 14 1.0E-14 0.605387E+02 -H2O-NMR-6.inp 14 1.0E-14 0.605387E+02 -H2O-NMR-7.inp 14 1.0E-14 0.605916E+02 -H2O-NMR-8.inp 14 1.0E-14 0.605387E+02 -H2O-NMR-9.inp 14 1.0E-14 0.604205E+02 -H2O-NMR-10.inp 14 1.0E-14 0.605916E+02 -H2O-NMR-11.inp 14 1.0E-14 0.605387E+02 -H2O-NMR-12.inp 14 1.0E-14 0.606583E+02 +H2O-NMR-1.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-1_rst.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-2.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-3.inp 14 1.0E-14 0.604205E+02 +H2O-NMR-4.inp 14 1.0E-14 0.751661E+02 +H2O-NMR-5.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-6.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-7.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-8.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-9.inp 14 1.0E-14 0.604205E+02 +H2O-NMR-10.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-11.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-12.inp 14 1.0E-14 0.606583E+02 # linres as post sc -H2O-NMR-1-postene.inp 14 1.0E-14 0.605916E+02 -H2O-NMR-1-postgeo.inp 14 1.0E-14 0.641761E+02 +H2O-NMR-1-postene.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-1-postgeo.inp 14 1.0E-14 0.641761E+02 +#EOF diff --git a/tests/QS/regtest-nmr-2/TEST_FILES b/tests/QS/regtest-nmr-2/TEST_FILES index 80aae70ec5..780bcb492a 100644 --- a/tests/QS/regtest-nmr-2/TEST_FILES +++ b/tests/QS/regtest-nmr-2/TEST_FILES @@ -3,5 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -He_nmr_full.inp 14 2e-05 198.893 -he2_bug_disp.inp 14 1.0E-14 0.144732E+03 +He_nmr_full.inp 14 2e-05 198.893 +he2_bug_disp.inp 14 1.0E-14 0.144732E+03 +#EOF diff --git a/tests/QS/regtest-nmr-3/TEST_FILES b/tests/QS/regtest-nmr-3/TEST_FILES index db821dc5b7..f5c5ba2ded 100644 --- a/tests/QS/regtest-nmr-3/TEST_FILES +++ b/tests/QS/regtest-nmr-3/TEST_FILES @@ -3,6 +3,7 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch2o-nmr-nics-1.inp 15 4e-05 1896.4400000000001 -h2o-nmr-nics-1.inp 15 1.0E-14 0.624978E+02 -no-gapw-nics.inp 15 1e-03 16514.400000000001 +ch2o-nmr-nics-1.inp 15 4e-05 1896.4400000000001 +h2o-nmr-nics-1.inp 15 1.0E-14 0.624978E+02 +no-gapw-nics.inp 15 1e-03 16514.400000000001 +#EOF diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES index 79660f5258..e6e21297e6 100644 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ b/tests/QS/regtest-nmr-4/TEST_FILES @@ -3,16 +3,17 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -he-gapw-1.inp 14 1.0E-14 0.100307E+03 -h2o-gapw-1.inp 14 1e-04 458.21300000000002 -ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 -o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 -he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 -c2h2_list-1.inp 14 2e-04 287.94999999999999 -no_list-1.inp 14 1e-02 -h2o-no2-selected-states-1.inp 14 -h2o-no2-selected-states-2.inp 14 -w2_3-selected-states-1.inp 14 4e-05 364.09399999999999 -w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04 -ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03 -o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004 +he-gapw-1.inp 14 1.0E-14 0.100307E+03 +h2o-gapw-1.inp 14 1e-04 458.21300000000002 +ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 +o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 +he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 +c2h2_list-1.inp 14 2e-04 287.94999999999999 +no_list-1.inp 14 1e-02 +h2o-no2-selected-states-1.inp 14 +h2o-no2-selected-states-2.inp 14 +w2_3-selected-states-1.inp 14 4e-05 364.09399999999999 +w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04 +ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03 +o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004 +#EOF diff --git a/tests/QS/regtest-nmr-5/TEST_FILES b/tests/QS/regtest-nmr-5/TEST_FILES index c455643825..4aa9c7ab52 100644 --- a/tests/QS/regtest-nmr-5/TEST_FILES +++ b/tests/QS/regtest-nmr-5/TEST_FILES @@ -3,9 +3,10 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o-gapw-1.inp 14 1e-04 458.21300000000002 -h2o-gapw-3.inp 14 5e-04 68.856399999999994 -h2o-gapw-4.inp 14 1e-04 427.74799999999999 -o2-gapw-uks-1.inp 14 3E-04 754.42700000000002 -o2-gapw-uks-3.inp 14 2e-04 1068.3199999999999 -o2-gapw-uks-4.inp 14 9e-03 766.18899999999996 +h2o-gapw-1.inp 14 1e-04 458.21300000000002 +h2o-gapw-3.inp 14 5e-04 68.856399999999994 +h2o-gapw-4.inp 14 1e-04 427.74799999999999 +o2-gapw-uks-1.inp 14 3E-04 754.42700000000002 +o2-gapw-uks-3.inp 14 2e-04 1068.3199999999999 +o2-gapw-uks-4.inp 14 9e-03 766.18899999999996 +#EOF diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES index 46ff3db748..aa6dcf877e 100644 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ b/tests/QS/regtest-nmr-6/TEST_FILES @@ -3,25 +3,26 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 -ch4-gapw-2.inp 14 1.0E-14 0.333015E+03 -ch4-gapw-3.inp 14 1.0E-14 0.333051E+03 -ch4-gapw-4.inp 14 1.0E-14 0.333493E+03 -ch4-gapw-5.inp 14 1.0E-14 0.290901E+03 -no-gapw-1.inp 14 8e-03 -no-gapw-2.inp 14 2e-05 -no-gapw-3.inp 14 2e-04 -no-gapw-4.inp 14 3e-02 -no-gapw-5.inp 14 1e-03 16357.4 -ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03 -ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03 -no-gapw-1-distributed.inp 14 8e-03 -no-gapw-1-replicated.inp 14 8e-03 -w2_qmmm-1.inp 14 2e-04 229.358 -w2_qmmm-2.inp 14 7e-05 230.05799999999999 -w2_qmmm-3.inp 14 8e-05 230.13999999999999 -ch4-gapw-gpw-1.inp 14 1.0E-14 0.163314E+03 -no-gapw-gpw-1.inp 14 1e-04 -h2-gapw-1.inp 14 1.0E-14 0.236339E+02 -ch3m-gapw-1.inp 14 6e-04 424.976 -ch3p-gapw-1.inp 14 2e-04 692.08399999999995 +ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 +ch4-gapw-2.inp 14 1.0E-14 0.333015E+03 +ch4-gapw-3.inp 14 1.0E-14 0.333051E+03 +ch4-gapw-4.inp 14 1.0E-14 0.333493E+03 +ch4-gapw-5.inp 14 1.0E-14 0.290901E+03 +no-gapw-1.inp 14 8e-03 +no-gapw-2.inp 14 2e-05 +no-gapw-3.inp 14 2e-04 +no-gapw-4.inp 14 3e-02 +no-gapw-5.inp 14 1e-03 16357.4 +ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03 +ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03 +no-gapw-1-distributed.inp 14 8e-03 +no-gapw-1-replicated.inp 14 8e-03 +w2_qmmm-1.inp 14 2e-04 229.358 +w2_qmmm-2.inp 14 7e-05 230.05799999999999 +w2_qmmm-3.inp 14 8e-05 230.13999999999999 +ch4-gapw-gpw-1.inp 14 1.0E-14 0.163314E+03 +no-gapw-gpw-1.inp 14 1e-04 +h2-gapw-1.inp 14 1.0E-14 0.236339E+02 +ch3m-gapw-1.inp 14 6e-04 424.976 +ch3p-gapw-1.inp 14 2e-04 692.08399999999995 +#EOF diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES b/tests/QS/regtest-nmr-uks-1/TEST_FILES index 763003bc6b..2379a14bae 100644 --- a/tests/QS/regtest-nmr-uks-1/TEST_FILES +++ b/tests/QS/regtest-nmr-uks-1/TEST_FILES @@ -3,15 +3,16 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -O2-UKS-NMR-1.inp 14 6e-04 -O2-UKS-NMR-2.inp 14 4e-04 681.84900000000005 -O2-UKS-NMR-3.inp 14 3e-04 681.173 -O2-UKS-NMR-4.inp 14 1e-03 714.20500000000004 -O2-UKS-NMR-5.inp 14 6e-04 681.84799999999996 -O2-UKS-NMR-6.inp 14 4e-04 681.84799999999996 -O2-UKS-NMR-7.inp 14 8e-04 681.23099999999999 -O2-UKS-NMR-8.inp 14 4e-04 681.81100000000004 -O2-UKS-NMR-9.inp 14 1e-04 681.173 -O2-UKS-NMR-10.inp 14 8e-04 681.23099999999999 -O2-UKS-NMR-11.inp 14 4e-04 681.82000000000005 -O2-UKS-NMR-12.inp 14 2e-03 681.00999999999999 +O2-UKS-NMR-1.inp 14 6e-04 +O2-UKS-NMR-2.inp 14 4e-04 681.84900000000005 +O2-UKS-NMR-3.inp 14 3e-04 681.173 +O2-UKS-NMR-4.inp 14 1e-03 714.20500000000004 +O2-UKS-NMR-5.inp 14 6e-04 681.84799999999996 +O2-UKS-NMR-6.inp 14 4e-04 681.84799999999996 +O2-UKS-NMR-7.inp 14 8e-04 681.23099999999999 +O2-UKS-NMR-8.inp 14 4e-04 681.81100000000004 +O2-UKS-NMR-9.inp 14 1e-04 681.173 +O2-UKS-NMR-10.inp 14 8e-04 681.23099999999999 +O2-UKS-NMR-11.inp 14 4e-04 681.82000000000005 +O2-UKS-NMR-12.inp 14 2e-03 681.00999999999999 +#EOF diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES index 70ac5c6000..0c9223915f 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ b/tests/QS/regtest-nonortho/TEST_FILES @@ -1,7 +1,8 @@ -graphite.inp 2 2e-09 -19.281478440200001 -graphite2.inp 2 3e-09 -19.270009867700001 -graphite3.inp 2 2e-09 -19.281478440299999 -graphite-stm.inp 0 -graphite-lumo.inp 30 1.0E-14 -15.517030 -graph_b111.inp 31 1.0E-14 2.15955385E+01 -graph_b111_gapw.inp 31 1.0E-14 1.70661153E+01 +graphite.inp 2 2e-09 -19.281478440200001 +graphite2.inp 2 3e-09 -19.270009867700001 +graphite3.inp 2 2e-09 -19.281478440299999 +graphite-stm.inp 0 +graphite-lumo.inp 30 1.0E-14 -15.517030 +graph_b111.inp 31 1.0E-14 2.15955385E+01 +graph_b111_gapw.inp 31 1.0E-14 1.70661153E+01 +#EOF diff --git a/tests/QS/regtest-optbas/TEST_FILES b/tests/QS/regtest-optbas/TEST_FILES index e2ffc18f0d..ea62f82a6f 100644 --- a/tests/QS/regtest-optbas/TEST_FILES +++ b/tests/QS/regtest-optbas/TEST_FILES @@ -1,3 +1,4 @@ # test optimize basis -H2O-ref.inp 1 9e-14 -17.02896601301607 -opt-1.inp 55 +H2O-ref.inp 1 9e-14 -17.02896601301607 +opt-1.inp 55 +#EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index db92426f33..a72d075589 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -3,54 +3,55 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O.inp 1 1.0E-14 -17.139931645492631 +H2O.inp 1 1.0E-14 -17.139931645492631 #restart -H2O-OT-1.inp 1 4e-13 -17.13993288492818 +H2O-OT-1.inp 1 4e-13 -17.13993288492818 #restart -H2O-OT-2.inp 1 7e-14 -17.13993271168255 +H2O-OT-2.inp 1 7e-14 -17.13993271168255 #restart -H2O-OT-3.inp 1 1.0E-14 -17.140105652826129 +H2O-OT-3.inp 1 1.0E-14 -17.140105652826129 #restart -H2O-OT-4.inp 1 1e-13 -17.13983663781175 +H2O-OT-4.inp 1 1e-13 -17.13983663781175 # restart, state selective -H2O-OT-5.inp 1 5e-14 -17.14028119979584 -# LSD -H2-1.inp 1 4e-13 -0.81434928939885998 -H2-2.inp 1 8e-13 -0.80551808334119002 -H2-3.inp 1 6e-13 -0.81893458480536996 +H2O-OT-5.inp 1 5e-14 -17.14028119979584 +# LSD +H2-1.inp 1 4e-13 -0.81434928939885998 +H2-2.inp 1 8e-13 -0.80551808334119002 +H2-3.inp 1 6e-13 -0.81893458480536996 # more complete OT testing -Ar-14.inp 1 4e-13 -20.95260104206562 -Ar-15.inp 1 3e-13 -20.949153287444471 -Ar-16.inp 1 4e-13 -20.95260104206562 -Ar-17.inp 1 4e-13 -20.94915310647679 -Ar-18.inp 1 4e-13 -20.95260104206562 -Ar-19.inp 1 4e-13 -20.949153294889189 -Ar-20.inp 1 4e-13 -20.95260104206562 -Ar-21.inp 1 3e-13 -20.949153295811559 +Ar-14.inp 1 4e-13 -20.95260104206562 +Ar-15.inp 1 3e-13 -20.949153287444471 +Ar-16.inp 1 4e-13 -20.95260104206562 +Ar-17.inp 1 4e-13 -20.94915310647679 +Ar-18.inp 1 4e-13 -20.95260104206562 +Ar-19.inp 1 4e-13 -20.949153294889189 +Ar-20.inp 1 4e-13 -20.95260104206562 +Ar-21.inp 1 3e-13 -20.949153295811559 # OT and occuation -H2O-7.inp 1 1.0E-14 -16.611319626093149 -H2O-8.inp 1 2e-07 -16.810982640293279 -H2O-9.inp 1 3e-09 -16.811010284996321 -H2O-10.inp 1 2e-10 -16.811011547670141 +H2O-7.inp 1 1.0E-14 -16.611319626093149 +H2O-8.inp 1 2e-07 -16.810982640293279 +H2O-9.inp 1 3e-09 -16.811010284996321 +H2O-10.inp 1 2e-10 -16.811011547670141 # OT ASPC -H2O-OT-ASPC-1.inp 1 4e-14 -17.139932947723182 -H2O-OT-ASPC-2.inp 1 3e-14 -17.139941910069489 -H2O-OT-ASPC-3.inp 1 2e-14 -17.139941991883049 -H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373085 -H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757226 -H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008471566 +H2O-OT-ASPC-1.inp 1 4e-14 -17.139932947723182 +H2O-OT-ASPC-2.inp 1 3e-14 -17.139941910069489 +H2O-OT-ASPC-3.inp 1 2e-14 -17.139941991883049 +H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373085 +H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757226 +H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008471566 # Input driven basis set and potential -H2O-bs_input.inp 1 4e-14 -17.13993294311388 +H2O-bs_input.inp 1 4e-14 -17.13993294311388 # Mode selectiv vibrational analysis and intensities -H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.009948 -H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.009948 -vib-mixed.inp 8 1e-14 2160.676220 -dip-mixed.inp 11 2e-14 -17.24850633393466 -vib-int-mixed.inp 8 +H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.009948 +H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.009948 +vib-mixed.inp 8 1e-14 2160.676220 +dip-mixed.inp 11 2e-14 -17.24850633393466 +vib-int-mixed.inp 8 #broyden -H2O-broyden-1.inp 1 3e-14 -17.16150835997220 -H2O-broyden-2.inp 1 2e-05 -17.160495479573299 +H2O-broyden-1.inp 1 3e-14 -17.16150835997220 +H2O-broyden-2.inp 1 2e-05 -17.160495479573299 #inverse_update_preconditioner solve -H2O-inverse_up.inp 1 1.0E-14 -17.14017488354676 +H2O-inverse_up.inp 1 1.0E-14 -17.14017488354676 #magnetic dipole moment -H2O-magnetic.inp 17 1.0E-14 0.65963137 +H2O-magnetic.inp 17 1.0E-14 0.65963137 +#EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index ab0986387b..bc72936252 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -4,47 +4,48 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # some tests of restricted -N3-1.inp 1 1e-13 -29.598211921644399 -N3-2.inp 1 4e-12 -29.659321253359352 +N3-1.inp 1 1e-13 -29.598211921644399 +N3-2.inp 1 4e-12 -29.659321253359352 # some tests of SIC needs restarting from N3-1 for stability # teo: no need anymore due to the new way of handling the restart # file. it's not overwritten anymore.. -N3-3.inp 1 3e-10 -29.4910404064658 -N3-4.inp 1 3e-11 -29.213932667007061 -N3-5.inp 1 5e-11 -29.50636857199127 -N3-6.inp 1 2e-10 -29.471559007370779 -N3-7.inp 1 4e-11 -29.342459957275711 -N3-8.inp 1 1e-11 -27.49588871787245 -N3-9.inp 1 8e-07 -29.518552099878299 -N3-10.inp 1 1E-12 -29.76885495897163 +N3-3.inp 1 3e-10 -29.4910404064658 +N3-4.inp 1 3e-11 -29.213932667007061 +N3-5.inp 1 5e-11 -29.50636857199127 +N3-6.inp 1 2e-10 -29.471559007370779 +N3-7.inp 1 4e-11 -29.342459957275711 +N3-8.inp 1 1e-11 -27.49588871787245 +N3-9.inp 1 8e-07 -29.518552099878299 +N3-10.inp 1 1E-12 -29.76885495897163 # further sics -H2O-sic-ad-1.inp 1 6e-14 -16.094793666360811 -H2O-sic-ad-2.inp 1 4e-14 -16.19211475613548 +H2O-sic-ad-1.inp 1 6e-14 -16.094793666360811 +H2O-sic-ad-2.inp 1 4e-14 -16.19211475613548 # running H LSD -H-1.inp 1 1e-13 -0.4874782292714 -H-2.inp 1 8e-14 -0.48747588716604001 +H-1.inp 1 1e-13 -0.4874782292714 +H-2.inp 1 8e-14 -0.48747588716604001 # elec_conf -H2O-1.inp 1 5e-14 -15.42239208980648 +H2O-1.inp 1 5e-14 -15.42239208980648 # outer scf with FULL_ALL -H2O.inp 1 3e-13 -17.161506371746711 +H2O.inp 1 3e-13 -17.161506371746711 # different parallel distributions -H2O-dist-1.inp 1 1.0E-14 -34.28553811083832 -H2O-dist-2.inp 1 1.0E-14 -34.28553811083832 -H2O-dist-3.inp 1 1.0E-14 -34.28553811083832 -H2O-dist-4.inp 1 1.0E-14 -34.28553811083832 -H2O-dist-8.inp 1 8e-14 -33.47012389900128 -H2_trip.inp 1 2e-12 -0.71619563505473 -C-sic-1.inp 1 5e-13 -5.25260233025760 -C-sic-2.inp 1 1e-13 -5.28420619605309 +H2O-dist-1.inp 1 1.0E-14 -34.28553811083832 +H2O-dist-2.inp 1 1.0E-14 -34.28553811083832 +H2O-dist-3.inp 1 1.0E-14 -34.28553811083832 +H2O-dist-4.inp 1 1.0E-14 -34.28553811083832 +H2O-dist-8.inp 1 8e-14 -33.47012389900128 +H2_trip.inp 1 2e-12 -0.71619563505473 +C-sic-1.inp 1 5e-13 -5.25260233025760 +C-sic-2.inp 1 1e-13 -5.28420619605309 # ot with fractional occupations -C_ot.inp 1 1e-13 -5.33746454516253 +C_ot.inp 1 1e-13 -5.33746454516253 # use of the fermi distribution -C_fermi.inp 1 1e-13 -5.34109284627944 -Al_fermi.inp 1 5e-14 -8.1729683875061294 +C_fermi.inp 1 1e-13 -5.34109284627944 +Al_fermi.inp 1 5e-14 -8.1729683875061294 # go through planned FFTs, but don't check results, they will depend on the selected plan -H2O-plan-2.inp 0 -H2O-plan-3.inp 0 +H2O-plan-2.inp 0 +H2O-plan-3.inp 0 #broyden minimization -H2O-broy.inp 1 1.0E-14 -15.92280632374937 +H2O-broy.inp 1 1.0E-14 -15.92280632374937 #BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 8e-14 -33.47012389900128 +H2O-dist-17.inp 1 8e-14 -33.47012389900128 +#EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES index 4f98492219..ea0f20a28b 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES @@ -3,27 +3,28 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o_ot_chol_1.inp 1 9e-14 -17.095321247896301 -h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256749313 -h2o_ot_lwdn_1.inp 1 1e-13 -17.096072268637169 -h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134553816 -o2_ot_chol_1.inp 1 6e-14 -31.70785812281547 -o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826012323 -o2_ot_lwdn_1.inp 1 5e-14 -31.70373819150785 -o2_ot_lwdn_diis_1.inp 1 1.0E-14 -31.816214030680051 -h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407894976 -h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407894976 -h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948158304 -h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948158304 -h2o_ot_precond_7.inp 1 1.0E-14 -15.97103079410609 -h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079410609 -h2o_ot_precond_10.inp 1 1.0E-14 -16.031481253819191 -h2o_ot_precond_11.inp 1 1.0E-14 -16.031481253819191 -no_ot_precond_2.inp 1 1.0E-14 -24.42342773825242 -no_ot_precond_3.inp 1 1.0E-14 -24.42342773825242 -no_ot_precond_5.inp 1 3e-14 -24.527858466033219 -no_ot_precond_6.inp 1 3e-14 -24.52785846603323 -no_ot_precond_7.inp 1 1.0E-14 -24.50843741738434 -no_ot_precond_8.inp 1 1.0E-14 -24.50843741738434 -no_ot_precond_10.inp 1 1.0E-14 -24.51330398784121 -no_ot_precond_11.inp 1 1.0E-14 -24.51330398784121 +h2o_ot_chol_1.inp 1 9e-14 -17.095321247896301 +h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256749313 +h2o_ot_lwdn_1.inp 1 1e-13 -17.096072268637169 +h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134553816 +o2_ot_chol_1.inp 1 6e-14 -31.70785812281547 +o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826012323 +o2_ot_lwdn_1.inp 1 5e-14 -31.70373819150785 +o2_ot_lwdn_diis_1.inp 1 1.0E-14 -31.816214030680051 +h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407894976 +h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407894976 +h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948158304 +h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948158304 +h2o_ot_precond_7.inp 1 1.0E-14 -15.97103079410609 +h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079410609 +h2o_ot_precond_10.inp 1 1.0E-14 -16.031481253819191 +h2o_ot_precond_11.inp 1 1.0E-14 -16.031481253819191 +no_ot_precond_2.inp 1 1.0E-14 -24.42342773825242 +no_ot_precond_3.inp 1 1.0E-14 -24.42342773825242 +no_ot_precond_5.inp 1 3e-14 -24.527858466033219 +no_ot_precond_6.inp 1 3e-14 -24.52785846603323 +no_ot_precond_7.inp 1 1.0E-14 -24.50843741738434 +no_ot_precond_8.inp 1 1.0E-14 -24.50843741738434 +no_ot_precond_10.inp 1 1.0E-14 -24.51330398784121 +no_ot_precond_11.inp 1 1.0E-14 -24.51330398784121 +#EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES index 22f26374ef..82bb263b43 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES @@ -3,15 +3,16 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.130457167285488 -h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045716728550 -o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 -o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 -h2o_ot_refine_3.inp 1 3e-14 -17.088846783643209 -h2o_ot_refine_4.inp 1 2e-14 -17.118572860209969 -o2_ot_refine_3.inp 1 5e-13 -31.60858517009395 -o2_ot_refine_4.inp 1 4e-14 -31.58768163513356 -h2o_ot_precond_1_mp.inp 1 3e-09 -16.05766868932977 -h2o_ot_precond_2_mp.inp 1 1e-09 -16.06790077788683 -h2o_ot_precond_3_mp.inp 1 3e-08 -16.025599007304251 -h2o_ot_precond_4_mp.inp 1 8e-08 -15.857823378711929 +h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.130457167285488 +h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045716728550 +o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 +o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 +h2o_ot_refine_3.inp 1 3e-14 -17.088846783643209 +h2o_ot_refine_4.inp 1 2e-14 -17.118572860209969 +o2_ot_refine_3.inp 1 5e-13 -31.60858517009395 +o2_ot_refine_4.inp 1 4e-14 -31.58768163513356 +h2o_ot_precond_1_mp.inp 1 3e-09 -16.05766868932977 +h2o_ot_precond_2_mp.inp 1 1e-09 -16.06790077788683 +h2o_ot_precond_3_mp.inp 1 3e-08 -16.025599007304251 +h2o_ot_precond_4_mp.inp 1 8e-08 -15.857823378711929 +#EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES index 64ba4255d3..095dea3d54 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES +++ b/tests/QS/regtest-ot-refine/TEST_FILES @@ -3,12 +3,13 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o_ot_refine_1.inp 1 1e-13 -17.155558320980091 -h2o_ot_refine_2.inp 1 2e-13 -17.09533899780471 -h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034284653870 -h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286786003731 -o2_ot_refine_1.inp 1 1e-13 -31.503223302509841 -o2_ot_refine_2.inp 1 1e-13 -31.298672577998492 -o2_ot_refine_diis_1.inp 1 8e-14 -31.689759842272679 -o2_ot_refine_diis_2.inp 1 5e-14 -31.26277229416462 -ethylene_l1_loc.inp 13 1.0E-14 0.4063601636E+02 +h2o_ot_refine_1.inp 1 1e-13 -17.155558320980091 +h2o_ot_refine_2.inp 1 2e-13 -17.09533899780471 +h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034284653870 +h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286786003731 +o2_ot_refine_1.inp 1 1e-13 -31.503223302509841 +o2_ot_refine_2.inp 1 1e-13 -31.298672577998492 +o2_ot_refine_diis_1.inp 1 8e-14 -31.689759842272679 +o2_ot_refine_diis_2.inp 1 5e-14 -31.26277229416462 +ethylene_l1_loc.inp 13 1.0E-14 0.4063601636E+02 +#EOF diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index 25fbcd31a7..713cf94f25 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -4,43 +4,44 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -C2H4-init.inp 1 1.0E-14 -12.67942277363101 -C2H4.inp 1 3e-14 -13.40449179388862 +C2H4-init.inp 1 1.0E-14 -12.67942277363101 +C2H4.inp 1 3e-14 -13.40449179388862 # test ddapc constraints -He2_ddapc_constraint.inp 1 5e-13 -5.12409717641076 -He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291 -He2_ddapc_constraint-3.inp 1 2e-09 -6.8373640812944796 +He2_ddapc_constraint.inp 1 5e-13 -5.12409717641076 +He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291 +He2_ddapc_constraint-3.inp 1 2e-09 -6.8373640812944796 # outer scf loop none -He2_none.inp 1 3e-13 -5.14307655580282 -He2_none_full_all.inp 1 3e-13 -5.1463341944901098 -He2_none_full_single.inp 1 3e-13 -5.14635296460525 -He2_none_full_inverse.inp 1 1e-09 -5.1463532149369504 -He2_lumos.inp 0 +He2_none.inp 1 3e-13 -5.14307655580282 +He2_none_full_all.inp 1 3e-13 -5.1463341944901098 +He2_none_full_single.inp 1 3e-13 -5.14635296460525 +He2_none_full_inverse.inp 1 1e-09 -5.1463532149369504 +He2_lumos.inp 0 # check that ot / geo / mo / pdos can be used together -H2O-geo-ot-evals.inp 1 3e-13 -16.79779944800471 -H2O-geo-ot-mols.inp 1 1e-13 -33.56384376433835 -H2O-geo-ot-pdos.inp 1 2e-13 -17.11010055734335 -H2O-geo-pdos.inp 1 5e-14 -17.11090886162136 -H2O-geo-pdos_comp.inp 1 3e-14 -17.11090886166302 -H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 -17.11010055734335 -H2O-geo-pdos_comp_list.inp 1 3e-14 -17.11090886166302 -H2O-geo-ot-lumo-all.inp 1 9e-14 -17.089512167596329 +H2O-geo-ot-evals.inp 1 3e-13 -16.79779944800471 +H2O-geo-ot-mols.inp 1 1e-13 -33.56384376433835 +H2O-geo-ot-pdos.inp 1 2e-13 -17.11010055734335 +H2O-geo-pdos.inp 1 5e-14 -17.11090886162136 +H2O-geo-pdos_comp.inp 1 3e-14 -17.11090886166302 +H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 -17.11010055734335 +H2O-geo-pdos_comp_list.inp 1 3e-14 -17.11090886166302 +H2O-geo-ot-lumo-all.inp 1 9e-14 -17.089512167596329 # sic ddapc decoupled -sic_ddapc_rt.inp 1 1E-11 -13.49756230145696 +sic_ddapc_rt.inp 1 1E-11 -13.49756230145696 # introduce coeff -He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703 +He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703 #test constraint on becke wight population -H2-BECKE-MD.inp 1 3e-04 -1.2233386124261501 -H2-diffBECKE-ET_coupling.inp 1 1e-13 -1.24257949981589 +H2-BECKE-MD.inp 1 3e-04 -1.2233386124261501 +H2-diffBECKE-ET_coupling.inp 1 1e-13 -1.24257949981589 # just energy with sic -sic_energy.inp 1 1.0E-14 -16.68885651999939 +sic_energy.inp 1 1.0E-14 -16.68885651999939 # elf -C2H4-elf.inp 1 1.0E-14 -13.40989428665456 +C2H4-elf.inp 1 1.0E-14 -13.40989428665456 # analytic poisson solver -He_a_xyz.inp 1 9e-14 -2.7989297163646398 -He_a_xz.inp 1 1e-13 -2.79892418663782 -He_a_yz.inp 1 1e-13 -2.7989241866378198 -He_a_xy.inp 1 1e-13 -2.79892418663782 -He_a_x.inp 1 2e-14 -2.7989309148271801 -He_a_y.inp 1 4e-14 -2.7989309148271801 -He_a_z.inp 1 4e-14 -2.7989309148271801 +He_a_xyz.inp 1 9e-14 -2.7989297163646398 +He_a_xz.inp 1 1e-13 -2.79892418663782 +He_a_yz.inp 1 1e-13 -2.7989241866378198 +He_a_xy.inp 1 1e-13 -2.79892418663782 +He_a_x.inp 1 2e-14 -2.7989309148271801 +He_a_y.inp 1 4e-14 -2.7989309148271801 +He_a_z.inp 1 4e-14 -2.7989309148271801 +#EOF diff --git a/tests/QS/regtest-p-efield/TEST_FILES b/tests/QS/regtest-p-efield/TEST_FILES index 0ff6749ad4..83e250e024 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES +++ b/tests/QS/regtest-p-efield/TEST_FILES @@ -4,16 +4,17 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -H2O-field-gopt.inp 1 3e-11 -16.82100458173946 -H2O-field-gopt-lsd.inp 1 4e-12 -16.84348525871141 -H2O-field.inp 1 4e-13 -15.903202290223209 -H2O-field-lsd.inp 1 4e-14 -15.92915010160095 -HF-field.inp 1 1e-12 -24.70767796237102 -HF-field-gopt.inp 1 1e-12 -24.70292863028889 -HF-field-debug.inp 0 1e-12 -HF-dfield-gopt.inp 1 1e-12 -24.70417205608725 -HF-dfield.inp 1 1e-12 -24.70404339826408 -HF-dfield-debug.inp 0 1e-12 -HF-loc-field.inp 1 1e-12 -24.70412191165735 -HF-loc-field-gopt.inp 1 1e-12 -24.72100063320875 -HF-loc-field-debug.inp 0 1e-12 +H2O-field-gopt.inp 1 3e-11 -16.82100458173946 +H2O-field-gopt-lsd.inp 1 4e-12 -16.84348525871141 +H2O-field.inp 1 4e-13 -15.903202290223209 +H2O-field-lsd.inp 1 4e-14 -15.92915010160095 +HF-field.inp 1 1e-12 -24.70767796237102 +HF-field-gopt.inp 1 1e-12 -24.70292863028889 +HF-field-debug.inp 0 1e-12 +HF-dfield-gopt.inp 1 1e-12 -24.70417205608725 +HF-dfield.inp 1 1e-12 -24.70404339826408 +HF-dfield-debug.inp 0 1e-12 +HF-loc-field.inp 1 1e-12 -24.70412191165735 +HF-loc-field-gopt.inp 1 1e-12 -24.72100063320875 +HF-loc-field-debug.inp 0 1e-12 +#EOF diff --git a/tests/QS/regtest-pexsi/TEST_FILES b/tests/QS/regtest-pexsi/TEST_FILES index 439b128d48..bebadb31f7 100644 --- a/tests/QS/regtest-pexsi/TEST_FILES +++ b/tests/QS/regtest-pexsi/TEST_FILES @@ -1,4 +1,5 @@ -test_pexsi_md.inp 11 2e-14 -17.161720088711 -test_pexsi.inp 11 3e-13 -103.00629876406524 -test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 -rho_mixing_pexsi.inp 11 4e-14 -43.839710136566339 +test_pexsi_md.inp 11 2e-14 -17.161720088711 +test_pexsi.inp 11 3e-13 -103.00629876406524 +test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 +rho_mixing_pexsi.inp 11 4e-14 -43.839710136566339 +#EOF diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES index 9e5ed52b64..5c50649f9d 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ b/tests/QS/regtest-plus_u/TEST_FILES @@ -1,18 +1,19 @@ -H2O-rks-diag.inp 24 1E-11 0.0081038813389099993 -H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 -H2O-uks-diag.inp 24 3e-12 0.00708260994985 -H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 -H2O-rks-diag-mulliken.inp 24 2e-11 0.040164611842749998 -H2O-rks-otcg-mulliken.inp 24 4e-08 0.040161615018089999 -H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477284228 -H2O-uks-otcg-mulliken.inp 24 1e-08 0.043408072784850003 -H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888608545 -H2O-rks-otcg-lowdin.inp 24 1.0E-14 0.03063889566711 -H2O-uks-diag-lowdin.inp 24 0e+00 0.032790918772759997 -H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997 +H2O-rks-diag.inp 24 1E-11 0.0081038813389099993 +H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 +H2O-uks-diag.inp 24 3e-12 0.00708260994985 +H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 +H2O-rks-diag-mulliken.inp 24 2e-11 0.040164611842749998 +H2O-rks-otcg-mulliken.inp 24 4e-08 0.040161615018089999 +H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477284228 +H2O-uks-otcg-mulliken.inp 24 1e-08 0.043408072784850003 +H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888608545 +H2O-rks-otcg-lowdin.inp 24 1.0E-14 0.03063889566711 +H2O-uks-diag-lowdin.inp 24 0e+00 0.032790918772759997 +H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997 # U ramping -H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002 -H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003 +H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002 +H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003 # U ramping with reset -H2O-rks-u_ramping_reset.inp 24 1e-06 0.040160303621210001 -H2O-uks-u_ramping_reset.inp 24 3e-07 0.040165185327229999 +H2O-rks-u_ramping_reset.inp 24 1e-06 0.040160303621210001 +H2O-uks-u_ramping_reset.inp 24 3e-07 0.040165185327229999 +#EOF diff --git a/tests/QS/regtest-polar/TEST_FILES b/tests/QS/regtest-polar/TEST_FILES index a147e8471c..dd0b4adce3 100644 --- a/tests/QS/regtest-polar/TEST_FILES +++ b/tests/QS/regtest-polar/TEST_FILES @@ -3,5 +3,6 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -h2o_LRraman.inp 60 2e-05 0.00613 -h2o_LRraman_noort.inp 60 2e-05 0.023300000000000001 +h2o_LRraman.inp 60 2e-05 0.00613 +h2o_LRraman_noort.inp 60 2e-05 0.023300000000000001 +#EOF diff --git a/tests/QS/regtest-properties/resp/TEST_FILES b/tests/QS/regtest-properties/resp/TEST_FILES index e07da25ee6..6caac4248c 100644 --- a/tests/QS/regtest-properties/resp/TEST_FILES +++ b/tests/QS/regtest-properties/resp/TEST_FILES @@ -5,6 +5,7 @@ # 51 compare to the RESP charge on atom with index 1 # for details see cp2k/tools/do_regtest # RESP fitting -CH3OH_nonperiodic.inp 51 1.0E-14 4.418291 -CH3OH_periodic.inp 51 1.0E-14 2.456029 -graphite.inp 51 1.0E-14 -1.073313 +CH3OH_nonperiodic.inp 51 1.0E-14 4.418291 +CH3OH_periodic.inp 51 1.0E-14 2.456029 +graphite.inp 51 1.0E-14 -1.073313 +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES index 5d24d800e5..8adb5349b6 100644 --- a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES @@ -1,5 +1,6 @@ # testing implicit (generalized) Poisson solver -Ar_periodic.inp 1 2e-9 -21.074667254237461 -Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.07466726265874 -Ar_mixed_cuboidal.inp 1 1e-12 -21.07467636726728 -Ar_mixed_cylindrical.inp 1 1e-11 -21.07467700846987 +Ar_periodic.inp 1 2e-9 -21.074667254237461 +Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.07466726265874 +Ar_mixed_cuboidal.inp 1 1e-12 -21.07467636726728 +Ar_mixed_cylindrical.inp 1 1e-11 -21.07467700846987 +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES index 1862afef98..d01f0386d6 100644 --- a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES @@ -1,4 +1,5 @@ -Ar_mixed_periodic_planar.inp 1 1e-04 -21.11373232604598 -Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.07466726296222 -Ar_mixed_periodic_cylindrical.inp 1 3e-12 -21.07466821856406 -Ar_neumann.inp 1 1e-12 -21.07467624808816 +Ar_mixed_periodic_planar.inp 1 1e-04 -21.11373232604598 +Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.07466726296222 +Ar_mixed_periodic_cylindrical.inp 1 3e-12 -21.07466821856406 +Ar_neumann.inp 1 1e-12 -21.07467624808816 +#EOF diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES index 0c687f3c6e..2092ebc45a 100644 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES @@ -1,4 +1,5 @@ -Ar_mixed_aa_planar.inp 1 1e-12 -21.07467703555778 -Ar_mixed_planar.inp 1 5e-08 -21.074660658195011 -Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -31.28641687498715 -Ar_spatial_dep_dielec.inp 1 1e-12 -33.088693607109207 +Ar_mixed_aa_planar.inp 1 1e-12 -21.07467703555778 +Ar_mixed_planar.inp 1 5e-08 -21.074660658195011 +Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -31.28641687498715 +Ar_spatial_dep_dielec.inp 1 1e-12 -33.088693607109207 +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES index fadfee3344..bb6cff4b57 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES @@ -1,5 +1,6 @@ # testing implicit (generalized) Poisson solver -H2O_periodic.inp 1 1e-12 -17.23756095070105 -H2plus2_implicit_md.inp 11 1e-12 -Hplus_dbl_cstr_md.inp 11 1e-12 -H2O_dbl_cstr_otcg.inp 1 1e-12 -17.21987123211392 +H2O_periodic.inp 1 1e-12 -17.23756095070105 +H2plus2_implicit_md.inp 11 1e-12 +Hplus_dbl_cstr_md.inp 11 1e-12 +H2O_dbl_cstr_otcg.inp 1 1e-12 -17.21987123211392 +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES index 3f0aa0a208..743a74cff9 100644 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES @@ -1,3 +1,4 @@ -H2O_mixed_periodic_aa_planar.inp 1 1e-12 -17.24511227432430 -H2O_mixed_periodic_planar.inp 1 2e-05 -17.21678069950503 -H2O_spatial_rho_dep_dielec.inp 1 1e-12 -17.22446450192275 +H2O_mixed_periodic_aa_planar.inp 1 1e-12 -17.24511227432430 +H2O_mixed_periodic_planar.inp 1 2e-05 -17.21678069950503 +H2O_spatial_rho_dep_dielec.inp 1 1e-12 -17.22446450192275 +#EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES index a8f8963f24..df7f737d9c 100644 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES @@ -1,2 +1,3 @@ -H2O_mixed_periodic_cuboidal.inp 1 1e-08 -17.24511679430308 -H2O_mixed_periodic_cylindrical.inp 1 1e-12 +H2O_mixed_periodic_cuboidal.inp 1 1e-08 -17.24511679430308 +H2O_mixed_periodic_cylindrical.inp 1 1e-12 +#EOF diff --git a/tests/QS/regtest-rel/TEST_FILES b/tests/QS/regtest-rel/TEST_FILES index 058e689619..5f20cb0b58 100644 --- a/tests/QS/regtest-rel/TEST_FILES +++ b/tests/QS/regtest-rel/TEST_FILES @@ -1,9 +1,10 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -h2o-1.inp 1 3e-13 -75.93975427735262 -h2o-2.inp 1 1E-12 -75.93978939364264 -h2o-3.inp 1 7e-11 -75.944410994607594 -h2o-4.inp 1 3e-11 -75.959598087794959 -h2o-5.inp 1 1E-10 -75.51398967168370 -Hg_rel.inp 1 5e-11 -19597.214499319343 +h2o-1.inp 1 3e-13 -75.93975427735262 +h2o-2.inp 1 1E-12 -75.93978939364264 +h2o-3.inp 1 7e-11 -75.944410994607594 +h2o-4.inp 1 3e-11 -75.959598087794959 +h2o-5.inp 1 1E-10 -75.51398967168370 +Hg_rel.inp 1 5e-11 -19597.214499319343 +#EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 02e6637c1c..a8ec9f98b9 100644 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES @@ -1,2 +1,3 @@ -RI_laplace_MP2_H2O.inp 11 8e-14 -17.006619055781790 -RI_laplace_MP2_CH3.inp 11 4e-14 -7.261684323125249 +RI_laplace_MP2_H2O.inp 11 8e-14 -17.006619055781790 +RI_laplace_MP2_CH3.inp 11 4e-14 -7.261684323125249 +#EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index ece992ac33..56b9b83cff 100644 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-mp2/TEST_FILES @@ -1,5 +1,6 @@ -RI_MP2_H2O.inp 11 1e-10 -17.056222251243558 -RI_MP2_CH3.inp 11 4e-14 -7.2850195288146731 -opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 -opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 -opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 +RI_MP2_H2O.inp 11 1e-10 -17.056222251243558 +RI_MP2_CH3.inp 11 4e-14 -7.2850195288146731 +opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 +opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 +opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 +#EOF diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES index b31d4dae90..ef368dfe03 100644 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ b/tests/QS/regtest-ri-rpa/TEST_FILES @@ -1,7 +1,8 @@ -RI_RPA_H2O.inp 11 1e-09 -17.16012453993439 -RI_RPA_CH3.inp 11 1.0E-14 -7.416548172697896 -RI_RPA_H2O_SYRK.inp 11 7e-09 -17.160124539934376 -RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 -RI_RPA_H2O_minimax.inp 11 1e-08 -17.160123825539717 -RI_RPA_H2O_PBE0.inp 11 1e-08 -17.137291323423945 -RI_RPA_H2O_PBE0_ADMM1.inp 11 1e-08 -17.139647828522083 +RI_RPA_H2O.inp 11 1e-09 -17.16012453993439 +RI_RPA_CH3.inp 11 1.0E-14 -7.416548172697896 +RI_RPA_H2O_SYRK.inp 11 7e-09 -17.160124539934376 +RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 +RI_RPA_H2O_minimax.inp 11 1e-08 -17.160123825539717 +RI_RPA_H2O_PBE0.inp 11 1e-08 -17.137291323423945 +RI_RPA_H2O_PBE0_ADMM1.inp 11 1e-08 -17.139647828522083 +#EOF diff --git a/tests/QS/regtest-rma/TEST_FILES b/tests/QS/regtest-rma/TEST_FILES index 14ffb4aa19..8ca1db6e09 100644 --- a/tests/QS/regtest-rma/TEST_FILES +++ b/tests/QS/regtest-rma/TEST_FILES @@ -1,5 +1,6 @@ -H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187802183182 -H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316 -H2-big-nimages.inp 11 2e-13 -28.149134409271149 -H2-big-nimages_clusters.inp 11 2e-13 -28.149134409271152 -H2-big-nimages_clusters_nofilter.inp 11 2e-13 -28.149134409271152 +H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187802183182 +H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316 +H2-big-nimages.inp 11 2e-13 -28.149134409271149 +H2-big-nimages_clusters.inp 11 2e-13 -28.149134409271152 +H2-big-nimages_clusters_nofilter.inp 11 2e-13 -28.149134409271152 +#EOF diff --git a/tests/QS/regtest-rtp-1/TEST_FILES b/tests/QS/regtest-rtp-1/TEST_FILES index d32b0ad499..1678d8fa74 100644 --- a/tests/QS/regtest-rtp-1/TEST_FILES +++ b/tests/QS/regtest-rtp-1/TEST_FILES @@ -4,9 +4,10 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -H2plus-rtp.inp 1 4e-10 -0.52809706560000003 -H2plus-rtp-1.inp 1 4e-10 -0.52809706560000003 -H2-rtp.inp 1 1.0E-14 -0.9022396835 -H2-emd.inp 2 1.0E-14 -0.902240019418E+00 -H2plus-emd-1.inp 2 1.0E-14 -0.650541653984E+00 -H2plus-emd.inp 2 1.0E-14 -0.640455127882E+00 +H2plus-rtp.inp 1 4e-10 -0.52809706560000003 +H2plus-rtp-1.inp 1 4e-10 -0.52809706560000003 +H2-rtp.inp 1 1.0E-14 -0.9022396835 +H2-emd.inp 2 1.0E-14 -0.902240019418E+00 +H2plus-emd-1.inp 2 1.0E-14 -0.650541653984E+00 +H2plus-emd.inp 2 1.0E-14 -0.640455127882E+00 +#EOF diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES index c2f979be12..563e925711 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ b/tests/QS/regtest-rtp-2/TEST_FILES @@ -1,13 +1,14 @@ -H2-emd_CN.inp 2 1.0E-14 -0.902239685594E+00 -H2-emd_EM.inp 2 1.0E-14 -0.902240019370E+00 -H2-emd_ETRS_PADE.inp 2 1.0E-14 -0.902240019418E+00 -H2-rtp_CN.inp 1 1.0E-14 -0.9022396834 -H2-rtp_ETRS_PADE.inp 1 1.0E-14 -0.9022396835 -H2-emd_restart.inp 2 1.0E-14 -0.902240019418E+00 -H2-emd_restart-1.inp 2 1.0E-14 -0.902241027707E+00 -H2-rtp_restart.inp 1 1.0E-14 -0.9022396835 -H2-rtp_restart-1.inp 1 1.0E-14 -0.9022396836 -H2-rtp-efield.inp 1 1.0E-14 -0.8296879654 -H2-emd-efield.inp 2 4e-11 -0.894866854822E+00 -H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835 -H2-emd_ETRS_ARNOLDI.inp 1 5e-11 -17.085427015 +H2-emd_CN.inp 2 1.0E-14 -0.902239685594E+00 +H2-emd_EM.inp 2 1.0E-14 -0.902240019370E+00 +H2-emd_ETRS_PADE.inp 2 1.0E-14 -0.902240019418E+00 +H2-rtp_CN.inp 1 1.0E-14 -0.9022396834 +H2-rtp_ETRS_PADE.inp 1 1.0E-14 -0.9022396835 +H2-emd_restart.inp 2 1.0E-14 -0.902240019418E+00 +H2-emd_restart-1.inp 2 1.0E-14 -0.902241027707E+00 +H2-rtp_restart.inp 1 1.0E-14 -0.9022396835 +H2-rtp_restart-1.inp 1 1.0E-14 -0.9022396836 +H2-rtp-efield.inp 1 1.0E-14 -0.8296879654 +H2-emd-efield.inp 2 4e-11 -0.894866854822E+00 +H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835 +H2-emd_ETRS_ARNOLDI.inp 1 5e-11 -17.085427015 +#EOF diff --git a/tests/QS/regtest-rtp-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES index acbb7f30d2..8b32f55fec 100644 --- a/tests/QS/regtest-rtp-3/TEST_FILES +++ b/tests/QS/regtest-rtp-3/TEST_FILES @@ -1,13 +1,14 @@ -wfn_mix_0.inp 1 1.0E-14 -17.19408422718460 -wfn_mix_1.inp 1 1E-11 -wfn_mix_2.inp 1 1.0E-14 -17.194084227184611 -wfn_mix_loc-0.inp 1 1.0E-14 -17.18852591875700 -wfn_mix_loc-1.inp 1 1.0E-14 -16.8645988378 -wfn_mix_loc_mark-0.inp 1 1.0E-14 -17.18852591875700 -wfn_mix_loc_mark-1.inp 1 1.0E-14 -16.7508400488 -H2O_excit_emd.inp 2 1.0E-14 -0.166780672968E+02 -H2O-delta-01.inp 1 1.0E-14 -16.8108819341 -H2O-delta-02.inp 1 1.0E-14 -17.1781989105 -H2O-delta-03.inp 1 1.0E-14 -16.8108818588 -H2O-delta-04.inp 1 1.0E-14 -17.1781985456 -H2O_rtp_dbcsr_gemm.inp 2 1.0E-14 -0.171661642587E+02 +wfn_mix_0.inp 1 1.0E-14 -17.19408422718460 +wfn_mix_1.inp 1 1E-11 +wfn_mix_2.inp 1 1.0E-14 -17.194084227184611 +wfn_mix_loc-0.inp 1 1.0E-14 -17.18852591875700 +wfn_mix_loc-1.inp 1 1.0E-14 -16.8645988378 +wfn_mix_loc_mark-0.inp 1 1.0E-14 -17.18852591875700 +wfn_mix_loc_mark-1.inp 1 1.0E-14 -16.7508400488 +H2O_excit_emd.inp 2 1.0E-14 -0.166780672968E+02 +H2O-delta-01.inp 1 1.0E-14 -16.8108819341 +H2O-delta-02.inp 1 1.0E-14 -17.1781989105 +H2O-delta-03.inp 1 1.0E-14 -16.8108818588 +H2O-delta-04.inp 1 1.0E-14 -17.1781985456 +H2O_rtp_dbcsr_gemm.inp 2 1.0E-14 -0.171661642587E+02 +#EOF diff --git a/tests/QS/regtest-sccs-1/TEST_FILES b/tests/QS/regtest-sccs-1/TEST_FILES index 408314bee4..e0a482f9ad 100644 --- a/tests/QS/regtest-sccs-1/TEST_FILES +++ b/tests/QS/regtest-sccs-1/TEST_FILES @@ -1,5 +1,6 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # e.g. 0 means do not compare anything, running is enough -H2O_sccs_td_fft.inp 1 1.0E-12 -17.22655035812108 -H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23617846673195 +H2O_sccs_td_fft.inp 1 1.0E-12 -17.22655035812108 +H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23617846673195 +#EOF diff --git a/tests/QS/regtest-sccs-2/TEST_FILES b/tests/QS/regtest-sccs-2/TEST_FILES index f913e87f9a..2e46108a9e 100644 --- a/tests/QS/regtest-sccs-2/TEST_FILES +++ b/tests/QS/regtest-sccs-2/TEST_FILES @@ -1,4 +1,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Tests inputs for the SCCS models -H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22646287529282 +H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22646287529282 +#EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES b/tests/QS/regtest-sccs-3/TEST_FILES index 9b408cebcf..36597b8e3f 100644 --- a/tests/QS/regtest-sccs-3/TEST_FILES +++ b/tests/QS/regtest-sccs-3/TEST_FILES @@ -1,2 +1,3 @@ -H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22646320735104 -H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667720613781 +H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22646320735104 +H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 -17.22667720613781 +#EOF diff --git a/tests/QS/regtest-slab/TEST_FILES b/tests/QS/regtest-slab/TEST_FILES index 48b3681393..150cb8f66e 100644 --- a/tests/QS/regtest-slab/TEST_FILES +++ b/tests/QS/regtest-slab/TEST_FILES @@ -3,8 +3,9 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -hbn3_1h2o_ff.inp 17 1e-04 7.7495721800000004 -hbn3_1h2o_ff_pyz.inp 17 1e-04 29.86874422 -hbn3_1h2o_dipcor_ff.inp 17 1e-04 13.98724204 -hbn3_1h2o_dipcor_ff_pyz.inp 17 1e-04 31.325338970000001 -hbn3_1h2o_ff_pyz_2dps.inp 17 1e-04 30.032907210000001 +hbn3_1h2o_ff.inp 17 1e-04 7.7495721800000004 +hbn3_1h2o_ff_pyz.inp 17 1e-04 29.86874422 +hbn3_1h2o_dipcor_ff.inp 17 1e-04 13.98724204 +hbn3_1h2o_dipcor_ff_pyz.inp 17 1e-04 31.325338970000001 +hbn3_1h2o_ff_pyz_2dps.inp 17 1e-04 30.032907210000001 +#EOF diff --git a/tests/QS/regtest-sparsity/TEST_FILES b/tests/QS/regtest-sparsity/TEST_FILES index d30ea6010e..57cb93157c 100644 --- a/tests/QS/regtest-sparsity/TEST_FILES +++ b/tests/QS/regtest-sparsity/TEST_FILES @@ -1,7 +1,8 @@ # changing sparsities (for various methods) -Ar-ref-1.inp 1 9e-14 -41.93881704587663 -Ar-ref-2.inp 1 1e-13 -42.092631094615179 -Ar-ref-3.inp 1 1e-13 -42.114889904700163 -Ar-ref-4.inp 1 6e-14 -42.28547136845750 -Ar-ref-5.inp 1 9e-14 -42.114889904700171 -Ar-ref-6.inp 1 9e-14 -42.285471368457529 +Ar-ref-1.inp 1 9e-14 -41.93881704587663 +Ar-ref-2.inp 1 1e-13 -42.092631094615179 +Ar-ref-3.inp 1 1e-13 -42.114889904700163 +Ar-ref-4.inp 1 6e-14 -42.28547136845750 +Ar-ref-5.inp 1 9e-14 -42.114889904700171 +Ar-ref-6.inp 1 9e-14 -42.285471368457529 +#EOF diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES b/tests/QS/regtest-spin-spin-1/TEST_FILES index ec485a137b..78217d9834 100644 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES +++ b/tests/QS/regtest-spin-spin-1/TEST_FILES @@ -3,9 +3,10 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -ch4-gapw-issc-1.inp 0 -ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 -no-gapw-issc-1.inp 36 9e-05 241.12852863820481 -nh3-issc-op-1.inp 34 1.0E-14 0.1840828423510557E+02 -ch4-gapw-issc-pso-1.inp 38 1.0E-14 0.386542E+01 -he-polar-1.inp 38 1.0E-14 0.136258E+02 +ch4-gapw-issc-1.inp 0 +ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 +no-gapw-issc-1.inp 36 9e-05 241.12852863820481 +nh3-issc-op-1.inp 34 1.0E-14 0.1840828423510557E+02 +ch4-gapw-issc-pso-1.inp 38 1.0E-14 0.386542E+01 +he-polar-1.inp 38 1.0E-14 0.136258E+02 +#EOF diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index fbefe99cc6..156fb54056 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -1,5 +1,6 @@ -LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 -LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02 -LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01 -LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01 -SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846324E+01 +LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 +LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02 +LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01 +LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01 +SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846324E+01 +#EOF diff --git a/tests/QS/regtest-sym-1/TEST_FILES b/tests/QS/regtest-sym-1/TEST_FILES index d93a35caae..3b54164e52 100644 --- a/tests/QS/regtest-sym-1/TEST_FILES +++ b/tests/QS/regtest-sym-1/TEST_FILES @@ -4,62 +4,63 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests symmetry calls -c_10_aB.inp 0 -c_10_Al3Ni2.inp 0 -c_10_aSm.inp 0 -c_10_BaPtSb.inp 0 -c_10_bB.inp 0 -c_10_Bi2Te3.inp 0 -c_10_bO2.inp 0 -c_10_CaC6.inp 0 -c_10_caswellsiverite.inp 0 -c_10_Fe7W6.inp 0 -c_10_H3Ho.inp 0 -c_10_hgraphite.inp 0 -c_10_LiNbO3.inp 0 -c_10_Mo2B5.inp 0 -c_10_omega.inp 0 -c_10_WC.inp 0 -c_12_Al2CdS4.inp 0 -c_12_BPO4.inp 0 -c_13_MoNi4.inp 0 -c_13_PdS.inp 0 -c_13_Te4Ti5.inp 0 -c_14_cristaobalite.inp 0 -c_14_keatite.inp 0 -c_14_ST12.inp 0 -c_15_BaS3.inp 0 -c_15_chalcopyrite.inp 0 -c_15_PZT.inp 0 -c_15_stannite.inp 0 -c_17_Al2Cu.inp 0 -c_17_Al3Ti.inp 0 -c_17_Al3Zr.inp 0 -c_17_Al4Ba.inp 0 -c_17_anatase.inp 0 -c_17_aPa.inp 0 -c_17_AsCuSiZr.inp 0 -c_17_AuCu.inp 0 -c_17_B50.inp 0 -c_17_bBeO.inp 0 -c_17_BCT5Si.inp 0 -c_17_bNp.inp 0 -c_17_bSn.inp 0 -c_17_bU.inp 0 -c_17_Cu2Sb.inp 0 -c_17_CuTi3.inp 0 -c_17_Ga2Hf.inp 0 -c_17_gCuTi.inp 0 -c_17_HoCoGa5.inp 0 -c_17_In2S3.inp 0 -c_17_In.inp 0 -c_17_Ir3Si.inp 0 -c_17_Mn12Th.inp 0 -c_17_Mn3O4.inp 0 -c_17_MoB.inp 0 -c_17_MoSi2.inp 0 -c_17_N2.inp 0 -c_17_NbNi8.inp 0 -c_17_NbP.inp 0 -c_17_PbO.inp 0 -c_17_PPr4.inp 0 +c_10_aB.inp 0 +c_10_Al3Ni2.inp 0 +c_10_aSm.inp 0 +c_10_BaPtSb.inp 0 +c_10_bB.inp 0 +c_10_Bi2Te3.inp 0 +c_10_bO2.inp 0 +c_10_CaC6.inp 0 +c_10_caswellsiverite.inp 0 +c_10_Fe7W6.inp 0 +c_10_H3Ho.inp 0 +c_10_hgraphite.inp 0 +c_10_LiNbO3.inp 0 +c_10_Mo2B5.inp 0 +c_10_omega.inp 0 +c_10_WC.inp 0 +c_12_Al2CdS4.inp 0 +c_12_BPO4.inp 0 +c_13_MoNi4.inp 0 +c_13_PdS.inp 0 +c_13_Te4Ti5.inp 0 +c_14_cristaobalite.inp 0 +c_14_keatite.inp 0 +c_14_ST12.inp 0 +c_15_BaS3.inp 0 +c_15_chalcopyrite.inp 0 +c_15_PZT.inp 0 +c_15_stannite.inp 0 +c_17_Al2Cu.inp 0 +c_17_Al3Ti.inp 0 +c_17_Al3Zr.inp 0 +c_17_Al4Ba.inp 0 +c_17_anatase.inp 0 +c_17_aPa.inp 0 +c_17_AsCuSiZr.inp 0 +c_17_AuCu.inp 0 +c_17_B50.inp 0 +c_17_bBeO.inp 0 +c_17_BCT5Si.inp 0 +c_17_bNp.inp 0 +c_17_bSn.inp 0 +c_17_bU.inp 0 +c_17_Cu2Sb.inp 0 +c_17_CuTi3.inp 0 +c_17_Ga2Hf.inp 0 +c_17_gCuTi.inp 0 +c_17_HoCoGa5.inp 0 +c_17_In2S3.inp 0 +c_17_In.inp 0 +c_17_Ir3Si.inp 0 +c_17_Mn12Th.inp 0 +c_17_Mn3O4.inp 0 +c_17_MoB.inp 0 +c_17_MoSi2.inp 0 +c_17_N2.inp 0 +c_17_NbNi8.inp 0 +c_17_NbP.inp 0 +c_17_PbO.inp 0 +c_17_PPr4.inp 0 +#EOF diff --git a/tests/QS/regtest-sym-2/TEST_FILES b/tests/QS/regtest-sym-2/TEST_FILES index 35c8b891a1..1d28269b66 100644 --- a/tests/QS/regtest-sym-2/TEST_FILES +++ b/tests/QS/regtest-sym-2/TEST_FILES @@ -1,65 +1,66 @@ -c_17_PtS.inp 0 -c_17_rutile.inp 0 -c_17_sCrFe.inp 0 -c_17_SeTl.inp 0 -c_17_Si2U3.inp 0 -c_17_SiU3.inp 0 -c_17_TCC.inp 0 -c_17_ThH2.inp 0 -c_17_V4Zn5.inp 0 -c_17_zircon.inp 0 -c_1_AsKSe2.inp 0 -c_1_FeS2.inp 0 -c_21_bainite.inp 0 -c_21_bquartz.inp 0 -c_21_CrSi2.inp 0 -c_21_Mg2Ni.inp 0 -c_22_Al5C3N.inp 0 -c_22_bgraphite.inp 0 -c_22_BN.inp 0 -c_22_moissanite4.inp 0 -c_22_moissanite6.inp 0 -c_22_wurzite.inp 0 -c_23_calcite.inp 0 -c_23_Fe2P.inp 0 -c_23_KAgCN2.inp 0 -c_24_aLa.inp 0 -c_24_AlB4Mg.inp 0 -c_24_AlCCr2.inp 0 -c_24_AlN3Ti4.inp 0 -c_24_AsTi.inp 0 -c_24_BNk.inp 0 -c_24_CaCu5.inp 0 -c_24_CaIn2.inp 0 -c_24_CMo.inp 0 -c_24_CoSn.inp 0 -c_24_Ctb.inp 0 -c_24_Cu2Te.inp 0 -c_24_CuS.inp 0 -c_24_graphite.inp 0 -c_24_hcpA3.inp 0 -c_24_idealo.inp 0 -c_24_InNi2.inp 0 -c_24_lavesC14.inp 0 -c_24_lavesC36.inp 0 -c_24_Li3N.inp 0 -c_24_LiBC.inp 0 -c_24_londsalite.inp 0 -c_24_MoS2.inp 0 -c_24_Na3As.inp 0 -c_24_Ni3Sn.inp 0 -c_24_NiAs.inp 0 -c_24_sHex.inp 0 -c_24_tridymite.inp 0 -c_24_W2B5.inp 0 -c_25_AgAuSe.inp 0 -c_25_AlPS4.inp 0 -c_25_BaS3.inp 0 -c_27_aIrV.inp 0 -c_27_aNp.inp 0 -c_27_aS.inp 0 -c_27_aU.inp 0 -c_27_bP.inp 0 -c_27_C3Cr7.inp 0 -c_27_CaCl2.inp 0 -c_27_CaTiO3.inp 0 +c_17_PtS.inp 0 +c_17_rutile.inp 0 +c_17_sCrFe.inp 0 +c_17_SeTl.inp 0 +c_17_Si2U3.inp 0 +c_17_SiU3.inp 0 +c_17_TCC.inp 0 +c_17_ThH2.inp 0 +c_17_V4Zn5.inp 0 +c_17_zircon.inp 0 +c_1_AsKSe2.inp 0 +c_1_FeS2.inp 0 +c_21_bainite.inp 0 +c_21_bquartz.inp 0 +c_21_CrSi2.inp 0 +c_21_Mg2Ni.inp 0 +c_22_Al5C3N.inp 0 +c_22_bgraphite.inp 0 +c_22_BN.inp 0 +c_22_moissanite4.inp 0 +c_22_moissanite6.inp 0 +c_22_wurzite.inp 0 +c_23_calcite.inp 0 +c_23_Fe2P.inp 0 +c_23_KAgCN2.inp 0 +c_24_aLa.inp 0 +c_24_AlB4Mg.inp 0 +c_24_AlCCr2.inp 0 +c_24_AlN3Ti4.inp 0 +c_24_AsTi.inp 0 +c_24_BNk.inp 0 +c_24_CaCu5.inp 0 +c_24_CaIn2.inp 0 +c_24_CMo.inp 0 +c_24_CoSn.inp 0 +c_24_Ctb.inp 0 +c_24_Cu2Te.inp 0 +c_24_CuS.inp 0 +c_24_graphite.inp 0 +c_24_hcpA3.inp 0 +c_24_idealo.inp 0 +c_24_InNi2.inp 0 +c_24_lavesC14.inp 0 +c_24_lavesC36.inp 0 +c_24_Li3N.inp 0 +c_24_LiBC.inp 0 +c_24_londsalite.inp 0 +c_24_MoS2.inp 0 +c_24_Na3As.inp 0 +c_24_Ni3Sn.inp 0 +c_24_NiAs.inp 0 +c_24_sHex.inp 0 +c_24_tridymite.inp 0 +c_24_W2B5.inp 0 +c_25_AgAuSe.inp 0 +c_25_AlPS4.inp 0 +c_25_BaS3.inp 0 +c_27_aIrV.inp 0 +c_27_aNp.inp 0 +c_27_aS.inp 0 +c_27_aU.inp 0 +c_27_bP.inp 0 +c_27_C3Cr7.inp 0 +c_27_CaCl2.inp 0 +c_27_CaTiO3.inp 0 +#EOF diff --git a/tests/QS/regtest-sym-3/TEST_FILES b/tests/QS/regtest-sym-3/TEST_FILES index 5098adfa8c..33d5f7a7f8 100644 --- a/tests/QS/regtest-sym-3/TEST_FILES +++ b/tests/QS/regtest-sym-3/TEST_FILES @@ -1,66 +1,67 @@ -c_27_CdPt3.inp 0 -c_27_CdSb.inp 0 -c_27_Cementite.inp 0 -c_27_CNCl.inp 0 -c_27_Co2Si.inp 0 -c_27_CrB.inp 0 -c_27_Cu3Sb.inp 0 -c_27_CuSbS2.inp 0 -c_27_CuTe.inp 0 -c_27_Fe2C.inp 0 -c_27_FeB.inp 0 -c_27_FeS2.inp 0 -c_27_Ga3Pt5.inp 0 -c_27_GeS.inp 0 -c_27_gPu.inp 0 -c_27_HgCl2.inp 0 -c_27_I2.inp 0 -c_27_KCNS.inp 0 -c_27_MgB2C2.inp 0 -c_27_MgB4.inp 0 -c_27_MnP.inp 0 -c_27_MoPt2.inp 0 -c_27_PbCl2.inp 0 -c_27_PtSn4.inp 0 -c_27_ReSi2.inp 0 -c_27_Sb2O3.inp 0 -c_27_Sb2S3.inp 0 -c_27_sGa.inp 0 -c_27_SnS.inp 0 -c_27_SSi2.inp 0 -c_27_TiO2.inp 0 -c_27_TiS2.inp 0 -c_27_TlF.inp 0 -c_28_aHg.inp 0 -c_28_arsenic.inp 0 -c_28_bPo.inp 0 -c_28_CO.inp 0 -c_28_corundum.inp 0 -c_28_CoU.inp 0 -c_28_CuPt.inp 0 -c_28_Ga4Ni.inp 0 -c_28_NH3.inp 0 -c_28_NiSSb.inp 0 -c_29_Al12W.inp 0 -c_29_aN2.inp 0 -c_29_BC8.inp 0 -c_29_bixbyite.inp 0 -c_29_SC16.inp 0 -c_29_skutterudite.inp 0 -c_2_aPu.inp 0 -c_2_Cf.inp 0 -c_2_P2I4.inp 0 -c_31_aMn.inp 0 -c_31_AsCu3S4.inp 0 -c_31_C3Pu2.inp 0 -c_31_cl16.inp 0 -c_31_Cu5Zn8.inp 0 -c_31_Fe4C.inp 0 -c_31_MgAgAs.inp 0 -c_31_MgSnCu4.inp 0 -c_31_SiF4.inp 0 -c_31_sulvanite.inp 0 -c_31_zincblende.inp 0 -c_32_Ag2O.inp 0 -c_32_aPo.inp 0 -c_32_aReO3.inp 0 +c_27_CdPt3.inp 0 +c_27_CdSb.inp 0 +c_27_Cementite.inp 0 +c_27_CNCl.inp 0 +c_27_Co2Si.inp 0 +c_27_CrB.inp 0 +c_27_Cu3Sb.inp 0 +c_27_CuSbS2.inp 0 +c_27_CuTe.inp 0 +c_27_Fe2C.inp 0 +c_27_FeB.inp 0 +c_27_FeS2.inp 0 +c_27_Ga3Pt5.inp 0 +c_27_GeS.inp 0 +c_27_gPu.inp 0 +c_27_HgCl2.inp 0 +c_27_I2.inp 0 +c_27_KCNS.inp 0 +c_27_MgB2C2.inp 0 +c_27_MgB4.inp 0 +c_27_MnP.inp 0 +c_27_MoPt2.inp 0 +c_27_PbCl2.inp 0 +c_27_PtSn4.inp 0 +c_27_ReSi2.inp 0 +c_27_Sb2O3.inp 0 +c_27_Sb2S3.inp 0 +c_27_sGa.inp 0 +c_27_SnS.inp 0 +c_27_SSi2.inp 0 +c_27_TiO2.inp 0 +c_27_TiS2.inp 0 +c_27_TlF.inp 0 +c_28_aHg.inp 0 +c_28_arsenic.inp 0 +c_28_bPo.inp 0 +c_28_CO.inp 0 +c_28_corundum.inp 0 +c_28_CoU.inp 0 +c_28_CuPt.inp 0 +c_28_Ga4Ni.inp 0 +c_28_NH3.inp 0 +c_28_NiSSb.inp 0 +c_29_Al12W.inp 0 +c_29_aN2.inp 0 +c_29_BC8.inp 0 +c_29_bixbyite.inp 0 +c_29_SC16.inp 0 +c_29_skutterudite.inp 0 +c_2_aPu.inp 0 +c_2_Cf.inp 0 +c_2_P2I4.inp 0 +c_31_aMn.inp 0 +c_31_AsCu3S4.inp 0 +c_31_C3Pu2.inp 0 +c_31_cl16.inp 0 +c_31_Cu5Zn8.inp 0 +c_31_Fe4C.inp 0 +c_31_MgAgAs.inp 0 +c_31_MgSnCu4.inp 0 +c_31_SiF4.inp 0 +c_31_sulvanite.inp 0 +c_31_zincblende.inp 0 +c_32_Ag2O.inp 0 +c_32_aPo.inp 0 +c_32_aReO3.inp 0 +#EOF diff --git a/tests/QS/regtest-sym-4/TEST_FILES b/tests/QS/regtest-sym-4/TEST_FILES index 897bb9d78c..15512a598b 100644 --- a/tests/QS/regtest-sym-4/TEST_FILES +++ b/tests/QS/regtest-sym-4/TEST_FILES @@ -1,65 +1,66 @@ -c_32_austerite.inp 0 -c_32_B6Cu.inp 0 -c_32_BaHg11.inp 0 -c_32_bcc.inp 0 -c_32_bcristobalite.inp 0 -c_32_Ca33Ge.inp 0 -c_32_Ca7Ge.inp 0 -c_32_causterite.inp 0 -c_32_cferrite.inp 0 -c_32_Cr23C6.inp 0 -c_32_Cr3Si.inp 0 -c_32_CsCl.inp 0 -c_32_Cu2Mg.inp 0 -c_32_Cu3Au.inp 0 -c_32_diamond.inp 0 -c_32_F3W3C.inp 0 -c_32_fcc.inp 0 -c_32_ferrite.inp 0 -c_32_fluorite.inp 0 -c_32_Ga4Ni3.inp 0 -c_32_hausterite.inp 0 -c_32_Heusler.inp 0 -c_32_hferrite16.inp 0 -c_32_hferrite54.inp 0 -c_32_La2O3.inp 0 -c_32_NaCl.inp 0 -c_32_NbO.inp 0 -c_32_NiTi2.inp 0 -c_32_Pt3O4.inp 0 -c_32_Sb2Tl7.inp 0 -c_32_Si34.inp 0 -c_32_Si46.inp 0 -c_32_spinel.inp 0 -c_32_UB12.inp 0 -c_3_Te.inp 0 -c_4_PbZrO3.inp 0 -c_5_AgAuTe4.inp 0 -c_5_AlCl3.inp 0 -c_5_AsCu3S4.inp 0 -c_5_aSe.inp 0 -c_5_AsGa.inp 0 -c_5_AsK3S4.inp 0 -c_5_Au5Mn2.inp 0 -c_5_AuTe2.inp 0 -c_5_B2Pd5.inp 0 -c_5_bSe.inp 0 -c_5_CdTe.inp 0 -c_5_CeNiC2.inp 0 -c_5_CuO.inp 0 -c_5_FeCaSi2O6.inp 0 -c_5_GeS2.inp 0 -c_5_HgBr2.inp 0 -c_5_KClO3.inp 0 -c_5_NiTi.inp 0 -c_5_O2.inp 0 -c_5_P84.inp 0 -c_5_PdSn2.inp 0 -c_5_Pu.inp 0 -c_5_ZrO2.inp 0 -c_7_AgZn.inp 0 -c_7_BiI3.inp 0 -c_7_cubane.inp 0 -c_7_FeTiO3.inp 0 -c_7_PdAl.inp 0 -c_8_AlF3.inp 0 +c_32_austerite.inp 0 +c_32_B6Cu.inp 0 +c_32_BaHg11.inp 0 +c_32_bcc.inp 0 +c_32_bcristobalite.inp 0 +c_32_Ca33Ge.inp 0 +c_32_Ca7Ge.inp 0 +c_32_causterite.inp 0 +c_32_cferrite.inp 0 +c_32_Cr23C6.inp 0 +c_32_Cr3Si.inp 0 +c_32_CsCl.inp 0 +c_32_Cu2Mg.inp 0 +c_32_Cu3Au.inp 0 +c_32_diamond.inp 0 +c_32_F3W3C.inp 0 +c_32_fcc.inp 0 +c_32_ferrite.inp 0 +c_32_fluorite.inp 0 +c_32_Ga4Ni3.inp 0 +c_32_hausterite.inp 0 +c_32_Heusler.inp 0 +c_32_hferrite16.inp 0 +c_32_hferrite54.inp 0 +c_32_La2O3.inp 0 +c_32_NaCl.inp 0 +c_32_NbO.inp 0 +c_32_NiTi2.inp 0 +c_32_Pt3O4.inp 0 +c_32_Sb2Tl7.inp 0 +c_32_Si34.inp 0 +c_32_Si46.inp 0 +c_32_spinel.inp 0 +c_32_UB12.inp 0 +c_3_Te.inp 0 +c_4_PbZrO3.inp 0 +c_5_AgAuTe4.inp 0 +c_5_AlCl3.inp 0 +c_5_AsCu3S4.inp 0 +c_5_aSe.inp 0 +c_5_AsGa.inp 0 +c_5_AsK3S4.inp 0 +c_5_Au5Mn2.inp 0 +c_5_AuTe2.inp 0 +c_5_B2Pd5.inp 0 +c_5_bSe.inp 0 +c_5_CdTe.inp 0 +c_5_CeNiC2.inp 0 +c_5_CuO.inp 0 +c_5_FeCaSi2O6.inp 0 +c_5_GeS2.inp 0 +c_5_HgBr2.inp 0 +c_5_KClO3.inp 0 +c_5_NiTi.inp 0 +c_5_O2.inp 0 +c_5_P84.inp 0 +c_5_PdSn2.inp 0 +c_5_Pu.inp 0 +c_5_ZrO2.inp 0 +c_7_AgZn.inp 0 +c_7_BiI3.inp 0 +c_7_cubane.inp 0 +c_7_FeTiO3.inp 0 +c_7_PdAl.inp 0 +c_8_AlF3.inp 0 +#EOF diff --git a/tests/QS/regtest-sym-5/TEST_FILES b/tests/QS/regtest-sym-5/TEST_FILES index 3c724c5a7b..93b2900f2e 100644 --- a/tests/QS/regtest-sym-5/TEST_FILES +++ b/tests/QS/regtest-sym-5/TEST_FILES @@ -1,66 +1,67 @@ -c_8_aquartz.inp 0 -c_8_Fe2P.inp 0 -c_8_gSe.inp 0 -c_8_Ni3S2.inp 0 -c_9_LiNbO3.inp 0 -c_9_moissanite.inp 0 -c_9_NiS.inp 0 -c_s24_CrCl3.inp 0 -G_C1.inp 0 -G_C2h.inp 0 -G_C2.inp 0 -G_C2v.inp 0 -G_C3h.inp 0 -G_C3.inp 0 -G_C3v.inp 0 -G_C4h.inp 0 -G_C4.inp 0 -G_C4v.inp 0 -G_C5h.inp 0 -G_C5.inp 0 -G_C5v.inp 0 -G_C6h.inp 0 -G_C6.inp 0 -G_C6v.inp 0 -G_C7h.inp 0 -G_C7.inp 0 -G_C7v.inp 0 -G_C8h.inp 0 -G_C8.inp 0 -G_C8v.inp 0 -G_Ci.inp 0 -G_Cinfv.inp 0 -G_Cs.inp 0 -G_D2d.inp 0 -G_D2h.inp 0 -G_D2.inp 0 -G_D3d.inp 0 -G_D3h.inp 0 -G_D3.inp 0 -G_D4d.inp 0 -G_D4h.inp 0 -G_D4.inp 0 -G_D5d.inp 0 -G_D5h.inp 0 -G_D5.inp 0 -G_D6d.inp 0 -G_D6h.inp 0 -G_D6.inp 0 -G_D7d.inp 0 -G_D7h.inp 0 -G_D7.inp 0 -G_D8d.inp 0 -G_D8h.inp 0 -G_D8.inp 0 -G_Dinfh.inp 0 -G_Ih.inp 0 -G_I.inp 0 -G_Kh.inp 0 -G_Oh.inp 0 -G_O.inp 0 -G_S4.inp 0 -G_S6.inp 0 -G_S8.inp 0 -G_Td.inp 0 -G_Th.inp 0 -G_T.inp 0 +c_8_aquartz.inp 0 +c_8_Fe2P.inp 0 +c_8_gSe.inp 0 +c_8_Ni3S2.inp 0 +c_9_LiNbO3.inp 0 +c_9_moissanite.inp 0 +c_9_NiS.inp 0 +c_s24_CrCl3.inp 0 +G_C1.inp 0 +G_C2h.inp 0 +G_C2.inp 0 +G_C2v.inp 0 +G_C3h.inp 0 +G_C3.inp 0 +G_C3v.inp 0 +G_C4h.inp 0 +G_C4.inp 0 +G_C4v.inp 0 +G_C5h.inp 0 +G_C5.inp 0 +G_C5v.inp 0 +G_C6h.inp 0 +G_C6.inp 0 +G_C6v.inp 0 +G_C7h.inp 0 +G_C7.inp 0 +G_C7v.inp 0 +G_C8h.inp 0 +G_C8.inp 0 +G_C8v.inp 0 +G_Ci.inp 0 +G_Cinfv.inp 0 +G_Cs.inp 0 +G_D2d.inp 0 +G_D2h.inp 0 +G_D2.inp 0 +G_D3d.inp 0 +G_D3h.inp 0 +G_D3.inp 0 +G_D4d.inp 0 +G_D4h.inp 0 +G_D4.inp 0 +G_D5d.inp 0 +G_D5h.inp 0 +G_D5.inp 0 +G_D6d.inp 0 +G_D6h.inp 0 +G_D6.inp 0 +G_D7d.inp 0 +G_D7h.inp 0 +G_D7.inp 0 +G_D8d.inp 0 +G_D8h.inp 0 +G_D8.inp 0 +G_Dinfh.inp 0 +G_Ih.inp 0 +G_I.inp 0 +G_Kh.inp 0 +G_Oh.inp 0 +G_O.inp 0 +G_S4.inp 0 +G_S6.inp 0 +G_S8.inp 0 +G_Td.inp 0 +G_Th.inp 0 +G_T.inp 0 +#EOF diff --git a/tests/QS/regtest-tddfpt/TEST_FILES b/tests/QS/regtest-tddfpt/TEST_FILES index 34d0f9bf5b..cdc775e3c6 100644 --- a/tests/QS/regtest-tddfpt/TEST_FILES +++ b/tests/QS/regtest-tddfpt/TEST_FILES @@ -3,14 +3,15 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O_tddfpt-s-1.inp 37 1.0E-14 0.604250E+00 -H2O_tddfpt-t-1.inp 37 7e-06 0.300284 -NO_tddfpt-s-1.inp 37 1e-14 0.399639E+00 -NO_tddfpt-t-1.inp 37 8e-04 0.37530000000000002 -H2O_tddfpt-s-2.inp 37 1.0E-14 0.547986E+00 -H2O_tddfpt-t-2.inp 37 1.0E-14 0.548674E+00 -NO_tddfpt-t-2.inp 37 1.0E-14 0.409701E+00 -H2O_tddfpt-s-3.inp 37 1.0E-14 0.549866E+00 -H2O_tddfpt-t-3.inp 37 1.0E-14 0.588369E+00 -NO_tddfpt-s-3.inp 37 4e-06 0.50478800000000001 -NO_tddfpt-t-3.inp 37 8e-06 0.443382 +H2O_tddfpt-s-1.inp 37 1.0E-14 0.604250E+00 +H2O_tddfpt-t-1.inp 37 7e-06 0.300284 +NO_tddfpt-s-1.inp 37 1e-14 0.399639E+00 +NO_tddfpt-t-1.inp 37 8e-04 0.37530000000000002 +H2O_tddfpt-s-2.inp 37 1.0E-14 0.547986E+00 +H2O_tddfpt-t-2.inp 37 1.0E-14 0.548674E+00 +NO_tddfpt-t-2.inp 37 1.0E-14 0.409701E+00 +H2O_tddfpt-s-3.inp 37 1.0E-14 0.549866E+00 +H2O_tddfpt-t-3.inp 37 1.0E-14 0.588369E+00 +NO_tddfpt-s-3.inp 37 4e-06 0.50478800000000001 +NO_tddfpt-t-3.inp 37 8e-06 0.443382 +#EOF diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index a47182ef5f..e59ee04c9e 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -1,18 +1,19 @@ # The regtests of PBE and PBEsol exchange-correlation functionals # ensure the correct energies and analytical forces. -1He_PBE.inp 35 1.0E-14 -2.892132544940 -1He_PBEsol.inp 35 1.0E-14 -2.857059742372 -1He_PBE0.inp 35 1.0E-14 -2.894541926125 -1He_PBEsol0.inp 35 1.0E-14 -2.870771313275 -3He_PBE.inp 35 1.0E-14 -1.898978064584 -3He_PBEsol.inp 35 1.0E-14 -1.865368393941 -3He_PBE0.inp 35 1.0E-14 -1.898189558770 -3He_PBEsol0.inp 35 1.0E-14 -1.874085008704 -1Ne_PBE.inp 35 1.0E-14 -128.831202892088 -1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 -1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 -1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 -1H2_PBE.inp 1 5e-14 -1.15888443194966 -3H2_PBE.inp 1 8e-13 -0.79527067237464 -1H2_PBEsol.inp 1 2e-13 -1.1406006154186199 -3H2_PBEsol.inp 1 8e-14 -0.77570074529717 +1He_PBE.inp 35 1.0E-14 -2.892132544940 +1He_PBEsol.inp 35 1.0E-14 -2.857059742372 +1He_PBE0.inp 35 1.0E-14 -2.894541926125 +1He_PBEsol0.inp 35 1.0E-14 -2.870771313275 +3He_PBE.inp 35 1.0E-14 -1.898978064584 +3He_PBEsol.inp 35 1.0E-14 -1.865368393941 +3He_PBE0.inp 35 1.0E-14 -1.898189558770 +3He_PBEsol0.inp 35 1.0E-14 -1.874085008704 +1Ne_PBE.inp 35 1.0E-14 -128.831202892088 +1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 +1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 +1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 +1H2_PBE.inp 1 5e-14 -1.15888443194966 +3H2_PBE.inp 1 8e-13 -0.79527067237464 +1H2_PBEsol.inp 1 2e-13 -1.1406006154186199 +3H2_PBEsol.inp 1 8e-14 -0.77570074529717 +#EOF diff --git a/tests/SCPTB/regtest-1/TEST_FILES b/tests/SCPTB/regtest-1/TEST_FILES index d40d12119b..3e2112b4c5 100644 --- a/tests/SCPTB/regtest-1/TEST_FILES +++ b/tests/SCPTB/regtest-1/TEST_FILES @@ -4,18 +4,19 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #H2.inp 1 -h2.inp 1 1.0E-14 -0.71666362533046 -he.inp 1 1.0E-14 -1.06776624011996 -hf_1.inp 1 2e-13 -18.79532687595619 -hf_2.inp 1 3e-06 79.853981627809532 -hf_3.inp 1 1.0E-14 -18.795498599031632 -hf_4.inp 1 3e-14 -18.79549859903174 -si_0.inp 1 1.0E-14 -23.35335729078790 -si_1.inp 1 1.0E-14 -23.35335729078790 -si_2.inp 1 1.0E-14 -24.09494951343367 -si_3.inp 1 1.0E-14 -24.09494951343370 -si_4.inp 1 1.0E-14 -24.09494951343368 +h2.inp 1 1.0E-14 -0.71666362533046 +he.inp 1 1.0E-14 -1.06776624011996 +hf_1.inp 1 2e-13 -18.79532687595619 +hf_2.inp 1 3e-06 79.853981627809532 +hf_3.inp 1 1.0E-14 -18.795498599031632 +hf_4.inp 1 3e-14 -18.79549859903174 +si_0.inp 1 1.0E-14 -23.35335729078790 +si_1.inp 1 1.0E-14 -23.35335729078790 +si_2.inp 1 1.0E-14 -24.09494951343367 +si_3.inp 1 1.0E-14 -24.09494951343370 +si_4.inp 1 1.0E-14 -24.09494951343368 # -si_kp1.inp 1 1.0E-14 -24.13086286464500 -si_kp2.inp 0 -si_kp3.inp 0 +si_kp1.inp 1 1.0E-14 -24.13086286464500 +si_kp2.inp 0 +si_kp3.inp 0 +#EOF diff --git a/tests/SE/regtest-2/TEST_FILES b/tests/SE/regtest-2/TEST_FILES index 14bd25779b..6ac241429d 100644 --- a/tests/SE/regtest-2/TEST_FILES +++ b/tests/SE/regtest-2/TEST_FILES @@ -3,71 +3,72 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 -c2h4.inp 3 1.0E-14 -311.78373390456750 -ch2o.inp 3 1.0E-14 -475.58698781898636 -ch4.inp 3 1.0E-14 -180.05471494670974 -ch4-restart.inp 3 1.0E-14 -180.05471494670982 -h2o.inp 3 1.0E-14 -348.56201315272006 -h2o_lsd.inp 3 1.0E-14 -348.56201315083575 -h2op.inp 3 1.0E-14 -325.35457974557710 -hcn.inp 3 1.0E-14 -346.49686119222844 -hf.inp 3 1.0E-14 -499.98506659307861 -nh4.inp 3 1.0E-14 -256.98965446201572 -st.inp 3 1.0E-14 -2068.33296097919174 +H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 +c2h4.inp 3 1.0E-14 -311.78373390456750 +ch2o.inp 3 1.0E-14 -475.58698781898636 +ch4.inp 3 1.0E-14 -180.05471494670974 +ch4-restart.inp 3 1.0E-14 -180.05471494670982 +h2o.inp 3 1.0E-14 -348.56201315272006 +h2o_lsd.inp 3 1.0E-14 -348.56201315083575 +h2op.inp 3 1.0E-14 -325.35457974557710 +hcn.inp 3 1.0E-14 -346.49686119222844 +hf.inp 3 1.0E-14 -499.98506659307861 +nh4.inp 3 1.0E-14 -256.98965446201572 +st.inp 3 1.0E-14 -2068.33296097919174 # test the initial adaptation to OT -ch4-ot.inp 3 1.0E-14 -180.05385433112914 -h2o_lsd-ot.inp 3 2e-14 -348.56201309940252 +ch4-ot.inp 3 1.0E-14 -180.05385433112914 +h2o_lsd-ot.inp 3 2e-14 -348.56201309940252 # tests for high-spin ROKS -O-ROKS.inp 3 1.0E-14 -316.09951999999998 -O2-ROKS.inp 3 1.0E-14 -641.56947944509795 -NO2-ROKS.inp 3 1.0E-14 -746.41195758854042 -hf_z.inp 3 1.0E-14 -499.28113628477763 -h2o_meta.inp 2 1.0E-14 -0.127588615393E+02 +O-ROKS.inp 3 1.0E-14 -316.09951999999998 +O2-ROKS.inp 3 1.0E-14 -641.56947944509795 +NO2-ROKS.inp 3 1.0E-14 -746.41195758854042 +hf_z.inp 3 1.0E-14 -499.28113628477763 +h2o_meta.inp 2 1.0E-14 -0.127588615393E+02 # PDG -H2O-PDDG.inp 3 1.0E-14 -327.87747718063764 +H2O-PDDG.inp 3 1.0E-14 -327.87747718063764 # PM6 -b2h6_pm6.inp 3 1.0E-14 -191.26932146375466 -ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 -hcn_pm6.inp 3 1e-09 -314.52868313880822 -md.inp 11 1e-09 -233.39676101751502 +b2h6_pm6.inp 3 1.0E-14 -191.26932146375466 +ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 +hcn_pm6.inp 3 1e-09 -314.52868313880822 +md.inp 11 1e-09 -233.39676101751502 # d-orbitals analytical der -O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589 -Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764 -hcl.inp 3 1.0E-14 -279.22122951626676 -hcl_ot.inp 3 1E-12 -279.22471953343342 -hcl_z.inp 3 1.0E-14 -279.21403016786405 -ZrF2-PM6.inp 3 4e-13 -986.05934590955474 -Hg_cat.inp 3 1.0E-14 -17.60873200000000 -Hg_dicat.inp 29 1.0E-14 679.86329923655944 -Hg_dicat2.inp 29 1.0E-14 679.86329923655944 -Hg_dicat3.inp 29 1.0E-14 679.86329923655944 -Fe2.inp 3 1.0E-14 -841.18110698087833 -FeC.inp 3 1.0E-14 -545.05816363206452 -FeH_1cat.inp 3 1.0E-14 -427.83088810217504 -FeH_7cat.inp 3 1.0E-14 -144.32569270051397 -FeH_8cat.inp 3 1.0E-14 -46.77363824958222 -FeH_9cat.inp 29 1.0E-14 11798.83943644446481 -Pt-cis-2xpet3Cl2-si.inp 3 2e-14 -3116.3314196834754 -Pt-cis-2xpet3Cl2-si-noc.inp 3 8e-14 -3116.62376488246764 +O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589 +Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764 +hcl.inp 3 1.0E-14 -279.22122951626676 +hcl_ot.inp 3 1E-12 -279.22471953343342 +hcl_z.inp 3 1.0E-14 -279.21403016786405 +ZrF2-PM6.inp 3 4e-13 -986.05934590955474 +Hg_cat.inp 3 1.0E-14 -17.60873200000000 +Hg_dicat.inp 29 1.0E-14 679.86329923655944 +Hg_dicat2.inp 29 1.0E-14 679.86329923655944 +Hg_dicat3.inp 29 1.0E-14 679.86329923655944 +Fe2.inp 3 1.0E-14 -841.18110698087833 +FeC.inp 3 1.0E-14 -545.05816363206452 +FeH_1cat.inp 3 1.0E-14 -427.83088810217504 +FeH_7cat.inp 3 1.0E-14 -144.32569270051397 +FeH_8cat.inp 3 1.0E-14 -46.77363824958222 +FeH_9cat.inp 29 1.0E-14 11798.83943644446481 +Pt-cis-2xpet3Cl2-si.inp 3 2e-14 -3116.3314196834754 +Pt-cis-2xpet3Cl2-si-noc.inp 3 8e-14 -3116.62376488246764 #covering all special core-core PM6 interactions -CH3Cl2.inp 3 1.0E-14 -675.24590158166950 -c2h5cl.inp 3 1e-14 -567.95662868872830 -sio2.inp 3 1.0E-14 -655.26147156431921 +CH3Cl2.inp 3 1.0E-14 -675.24590158166950 +c2h5cl.inp 3 1e-14 -567.95662868872830 +sio2.inp 3 1.0E-14 -655.26147156431921 #S=1 preconditioners -stp1.inp 3 1.0E-14 -1789.84713338782581 -stp2.inp 3 4e-14 -1866.8099996050064 -stp3.inp 3 1.0E-14 -1830.57737362865873 -stp4.inp 3 1.0E-14 -1855.59205973407825 -stp6.inp 3 1.0E-14 -1789.84713338782581 +stp1.inp 3 1.0E-14 -1789.84713338782581 +stp2.inp 3 4e-14 -1866.8099996050064 +stp3.inp 3 1.0E-14 -1830.57737362865873 +stp4.inp 3 1.0E-14 -1855.59205973407825 +stp6.inp 3 1.0E-14 -1789.84713338782581 #Reftraj standard XYZ -scan_zn_1w_cp2k.inp 3 4e-14 -282.31129947389360 -zn_1w_debug.inp 3 5e-12 -329.29454943704621 +scan_zn_1w_cp2k.inp 3 4e-14 -282.31129947389360 +zn_1w_debug.inp 3 5e-12 -329.29454943704621 #Jacobi diagonalization -H2O-32.inp 3 8e-13 -10178.11028409535720 +H2O-32.inp 3 8e-13 -10178.11028409535720 # Test for new option relax_multiplicity -O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 -641.59778113983702 +O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 -641.59778113983702 # dispersion -2h2o_disp1.inp 3 1.0E-14 -649.05174548613479 -2h2o_disp2.inp 3 1.0E-14 -649.05174548613479 -2h2o_disp3.inp 3 1.0E-14 -649.14047694570991 +2h2o_disp1.inp 3 1.0E-14 -649.05174548613479 +2h2o_disp2.inp 3 1.0E-14 -649.05174548613479 +2h2o_disp3.inp 3 1.0E-14 -649.14047694570991 +#EOF diff --git a/tests/SE/regtest-3-1/TEST_FILES b/tests/SE/regtest-3-1/TEST_FILES index 3d496c287f..36193c0047 100644 --- a/tests/SE/regtest-3-1/TEST_FILES +++ b/tests/SE/regtest-3-1/TEST_FILES @@ -3,8 +3,9 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-MNDO-2.inp 3 1.0E-14 -351.42145109555821 -H-0.inp 11 1.0E-14 -0.319258384771667 -H2-0.inp 11 1.0E-14 -0.993280881213762 -H2.inp 11 1.0E-14 -0.037305167769230 -H2O-MNDO.inp 11 1.0E-14 -12.913048351744974 +H2O-MNDO-2.inp 3 1.0E-14 -351.42145109555821 +H-0.inp 11 1.0E-14 -0.319258384771667 +H2-0.inp 11 1.0E-14 -0.993280881213762 +H2.inp 11 1.0E-14 -0.037305167769230 +H2O-MNDO.inp 11 1.0E-14 -12.913048351744974 +#EOF diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index d3c2b4c5c1..36923ca7c7 100644 --- a/tests/SE/regtest-3-2/TEST_FILES +++ b/tests/SE/regtest-3-2/TEST_FILES @@ -1,11 +1,12 @@ -H2_check.inp 11 1.0E-14 -0.037115662799135 -O2.inp 11 1.0E-14 -23.350344185743410 -H2O-3.inp 11 3e-14 -23.374149178307782 -N3-rp_colvar.inp 11 2e-08 -270.21563443117373 -Periclase.inp 11 2e-13 -44.998481897026977 +H2_check.inp 11 1.0E-14 -0.037115662799135 +O2.inp 11 1.0E-14 -23.350344185743410 +H2O-3.inp 11 3e-14 -23.374149178307782 +N3-rp_colvar.inp 11 2e-08 -270.21563443117373 +Periclase.inp 11 2e-13 -44.998481897026977 # dumped KDSO -H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 -LM-KSDO.inp 3 4e-14 -5270.2816931625184 -LM-KSDO-D.inp 3 6e-14 -5270.3771015808616 +H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 +LM-KSDO.inp 3 4e-14 -5270.2816931625184 +LM-KSDO-D.inp 3 6e-14 -5270.3771015808616 # Multipole with NONE MAX_EXPANSION -SiO2.inp 3 6e-07 -2190.7548560169639 +SiO2.inp 3 6e-07 -2190.7548560169639 +#EOF diff --git a/tests/SE/regtest-3-3/TEST_FILES b/tests/SE/regtest-3-3/TEST_FILES index 6ea8b102f8..cf615e82ee 100644 --- a/tests/SE/regtest-3-3/TEST_FILES +++ b/tests/SE/regtest-3-3/TEST_FILES @@ -1,10 +1,11 @@ # MD with wavefunction extrapolation methods -wfn_ex1.inp 3 5e-14 -636.12635377881054 -wfn_ex2.inp 3 3e-14 -636.12635360967624 -wfn_ex3.inp 3 3e-14 -636.12635356503336 -wfn_ex4.inp 3 3e-14 -636.12635359100534 +wfn_ex1.inp 3 5e-14 -636.12635377881054 +wfn_ex2.inp 3 3e-14 -636.12635360967624 +wfn_ex3.inp 3 3e-14 -636.12635356503336 +wfn_ex4.inp 3 3e-14 -636.12635359100534 # EWALD with LSD -H2O-4.inp 3 2e-11 -636.04298707893065 +H2O-4.inp 3 2e-11 -636.04298707893065 # NDDO Stress tensor -LiH.inp 31 1.0E-14 1.045281E+01 +LiH.inp 31 1.0E-14 1.045281E+01 # PERIODIC NDDO +#EOF diff --git a/tests/SE/regtest-3-4/TEST_FILES b/tests/SE/regtest-3-4/TEST_FILES index 067be78726..420506cae1 100644 --- a/tests/SE/regtest-3-4/TEST_FILES +++ b/tests/SE/regtest-3-4/TEST_FILES @@ -1,11 +1,12 @@ -SiO2_lr_quad.inp 11 2e-12 -80.527386668852159 +SiO2_lr_quad.inp 11 2e-12 -80.527386668852159 #XTL file -Al2O3.inp 11 6e-14 +Al2O3.inp 11 6e-14 #angvel_tol -gly_noangvel.inp 2 1.0E-14 -0.496541901720E+02 +gly_noangvel.inp 2 1.0E-14 -0.496541901720E+02 #extended cif test -Co_complex.inp 11 6e-11 -134.129933982423609 +Co_complex.inp 11 6e-11 -134.129933982423609 #cv distance from path -N3_rp_md.inp 11 3e-8 -270.16556004958409 -N3_dp_md.inp 11 2e-08 -270.16569370885304 -N3_rp_dp_md.inp 11 2e-08 -270.165612978414 +N3_rp_md.inp 11 3e-8 -270.16556004958409 +N3_dp_md.inp 11 2e-08 -270.16569370885304 +N3_rp_dp_md.inp 11 2e-08 -270.165612978414 +#EOF diff --git a/tests/SE/regtest-4/TEST_FILES b/tests/SE/regtest-4/TEST_FILES index ec45575c9a..b213061055 100644 --- a/tests/SE/regtest-4/TEST_FILES +++ b/tests/SE/regtest-4/TEST_FILES @@ -5,13 +5,14 @@ # for details see cp2k/tools/do_regtest # #Ring Puckering Colvars -4ring1.inp 3 2e-09 -596.99320485403643 -4ring2.inp 3 2e-09 -596.9925372147834 -5ring1.inp 3 1E-13 -747.21035426294202 -5ring2.inp 3 1E-13 -747.21035426294202 -5ring3.inp 3 1E-13 -747.20965558443368 -6ring1.inp 3 1E-13 -896.90110401259108 -6ring2.inp 3 2e-14 -896.90118006226942 -6ring3.inp 3 1.0E-14 -896.90058084917575 -6ring4.inp 3 5e-13 -896.90057395779081 -6ring5.inp 3 5e-09 -896.90289382793958 +4ring1.inp 3 2e-09 -596.99320485403643 +4ring2.inp 3 2e-09 -596.9925372147834 +5ring1.inp 3 1E-13 -747.21035426294202 +5ring2.inp 3 1E-13 -747.21035426294202 +5ring3.inp 3 1E-13 -747.20965558443368 +6ring1.inp 3 1E-13 -896.90110401259108 +6ring2.inp 3 2e-14 -896.90118006226942 +6ring3.inp 3 1.0E-14 -896.90058084917575 +6ring4.inp 3 5e-13 -896.90057395779081 +6ring5.inp 3 5e-09 -896.90289382793958 +#EOF diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index 5a94a281fd..ae6c76828f 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -3,51 +3,52 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 -c2h4.inp 3 1.0E-14 -311.78373390456750 -ch2o.inp 3 1.0E-14 -475.58698781898693 -ch4.inp 3 1.0E-14 -180.05471494670974 -ch4-restart.inp 3 1.0E-14 -180.05471494670982 -h2o.inp 3 1.0E-14 -348.56201315272017 -h2o_lsd.inp 3 1.0E-14 -348.56201315083575 -h2op.inp 3 1.0E-14 -325.35457974557710 -hcn.inp 3 1.0E-14 -346.49686119222844 -hf.inp 3 1.0E-14 -499.98506659307856 -nh4.inp 3 1.0E-14 -256.98965446201606 -st.inp 3 3e-11 -2068.3329609679545 +H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 +c2h4.inp 3 1.0E-14 -311.78373390456750 +ch2o.inp 3 1.0E-14 -475.58698781898693 +ch4.inp 3 1.0E-14 -180.05471494670974 +ch4-restart.inp 3 1.0E-14 -180.05471494670982 +h2o.inp 3 1.0E-14 -348.56201315272017 +h2o_lsd.inp 3 1.0E-14 -348.56201315083575 +h2op.inp 3 1.0E-14 -325.35457974557710 +hcn.inp 3 1.0E-14 -346.49686119222844 +hf.inp 3 1.0E-14 -499.98506659307856 +nh4.inp 3 1.0E-14 -256.98965446201606 +st.inp 3 3e-11 -2068.3329609679545 # test the initial adaptation to OT -ch4-ot.inp 3 1.0E-14 -180.05385433112914 -h2o_lsd-ot.inp 3 2e-14 -348.56201309940241 +ch4-ot.inp 3 1.0E-14 -180.05385433112914 +h2o_lsd-ot.inp 3 2e-14 -348.56201309940241 # tests for high-spin ROKS -O-ROKS.inp 3 1.0E-14 -316.09951999999998 -O2-ROKS.inp 3 1.0E-14 -641.56947944509795 -NO2-ROKS.inp 3 2e-14 -746.41195754911917 +O-ROKS.inp 3 1.0E-14 -316.09951999999998 +O2-ROKS.inp 3 1.0E-14 -641.56947944509795 +NO2-ROKS.inp 3 2e-14 -746.41195754911917 #RM1 Model -c2h4_rm1.inp 3 1.0E-14 -306.76506723638988 -h2op_2.inp 3 2e-10 -329.25843415861925 -h2po4.inp 3 1e-11 -2630.34613336826851 -geom.inp 3 3e-14 -5484.9811538371541 -b2h6_pm6.inp 3 2e-14 -191.26932146375466 -ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 -hcn_pm6.inp 3 1e-09 -314.52868313880845 +c2h4_rm1.inp 3 1.0E-14 -306.76506723638988 +h2op_2.inp 3 2e-10 -329.25843415861925 +h2po4.inp 3 1e-11 -2630.34613336826851 +geom.inp 3 3e-14 -5484.9811538371541 +b2h6_pm6.inp 3 2e-14 -191.26932146375466 +ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 +hcn_pm6.inp 3 1e-09 -314.52868313880845 # MNDOd (non-d element) -H2O-MNDOD.inp 3 1.0E-14 -351.41062850631869 -hcl.inp 3 1.0E-14 -277.98253318495540 -brcl.inp 3 9e-12 -421.70439235613492 -sih_x.inp 3 1.0E-14 -96.26092844300443 -sih_y.inp 3 1.0E-14 -96.26092844300442 -tio.inp 3 1.0E-14 -349.24954119989451 +H2O-MNDOD.inp 3 1.0E-14 -351.41062850631869 +hcl.inp 3 1.0E-14 -277.98253318495540 +brcl.inp 3 9e-12 -421.70439235613492 +sih_x.inp 3 1.0E-14 -96.26092844300443 +sih_y.inp 3 1.0E-14 -96.26092844300442 +tio.inp 3 1.0E-14 -349.24954119989451 # integrals in-core -H2O-MNDO-si.inp 3 1.0E-14 -351.41062850810090 -H2O-MNDO-si-nc.inp 3 1.0E-14 -351.41062851273358 +H2O-MNDO-si.inp 3 1.0E-14 -351.41062850810090 +H2O-MNDO-si-nc.inp 3 1.0E-14 -351.41062851273358 # GKS INTEGRALS -h2o_gks.inp 3 1.0E-14 -312.50238362395930 -h2o_gks_p.inp 3 9e-14 -312.50255232278641 +h2o_gks.inp 3 1.0E-14 -312.50238362395930 +h2o_gks_p.inp 3 9e-14 -312.50255232278641 # GKS INTEGRALS + EWALD -h2o_gks_e.inp 3 9e-14 -312.28506268669480 +h2o_gks_e.inp 3 9e-14 -312.28506268669480 # ewald with a molecular topology defined -ice-ewald-mol.inp 3 1.0E-14 -2502.02061965270150 -ice-ewald-nomol.inp 3 1.0E-14 -2502.02061965270195 -ice-ewald-r_cut.inp 3 1.0E-14 -2502.01852258319195 +ice-ewald-mol.inp 3 1.0E-14 -2502.02061965270150 +ice-ewald-nomol.inp 3 1.0E-14 -2502.02061965270195 +ice-ewald-r_cut.inp 3 1.0E-14 -2502.01852258319195 # Atprop energy -dimer_atprop.inp 3 2e-13 -697.08211512090054 +dimer_atprop.inp 3 2e-13 -697.08211512090054 +#EOF diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES b/tests/SWARM/regtest-glbopt-1/TEST_FILES index d16ab253aa..0133d68f60 100644 --- a/tests/SWARM/regtest-glbopt-1/TEST_FILES +++ b/tests/SWARM/regtest-glbopt-1/TEST_FILES @@ -2,7 +2,8 @@ # the second field tells which test should be run in order to compare with the last available output # e.g. 0 means do not compare anything, running is enough # for details see cp2k/tools/do_regtest -LJ10_minhop_1.inp 59 5e-5 -0.026595092000000001 -LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002 -LJ10_mincrawl_1.inp 59 5e-5 -0.028422091 +LJ10_minhop_1.inp 59 5e-5 -0.026595092000000001 +LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002 +LJ10_mincrawl_1.inp 59 5e-5 -0.028422091 +#EOF #EOF diff --git a/tests/TAMC/regtest/TEST_FILES b/tests/TAMC/regtest/TEST_FILES index f3795ddac0..f6f921884b 100644 --- a/tests/TAMC/regtest/TEST_FILES +++ b/tests/TAMC/regtest/TEST_FILES @@ -5,4 +5,5 @@ # 6 looks for the final energy of the MC simulation # for details see cp2k/tools/do_regtest # -dimer.inp 11 1e-04 -31.330007030630675 +dimer.inp 11 1e-04 -31.330007030630675 +#EOF diff --git a/tests/TMC/regtest/TEST_FILES b/tests/TMC/regtest/TEST_FILES index 6262f06888..c0b287a9cd 100644 --- a/tests/TMC/regtest/TEST_FILES +++ b/tests/TMC/regtest/TEST_FILES @@ -10,27 +10,28 @@ # testing global tree creation using single exact potential, the deterministic random number generator # with the standard move types, check if at the end the same configuration is created (energy) # testing the deterministic random Number generator and the walltime program stop -TMC_walltime.inp 39 1.0E-14 0.71136711932820296 +TMC_walltime.inp 39 1.0E-14 0.71136711932820296 # testing the standard atom/molecule moves and the proton reordering as well as the two potential checks # first standard moves with different molecule sizes -TMC_1pot_H2ONH4.inp 1 1.0E-14 0.203287689240221 +TMC_1pot_H2ONH4.inp 1 1.0E-14 0.203287689240221 # compare the energy of last accepted configuration -TMC_prot_reorder.inp 1 1.0E-14 4.7761910846989544 +TMC_prot_reorder.inp 1 1.0E-14 4.7761910846989544 # testing the atom swap move -TMC_atom_swap_test.inp 1 1.0E-14 0.84895905876093891 +TMC_atom_swap_test.inp 1 1.0E-14 0.84895905876093891 # testing the Parallel Tempering with several temperatures and swap move # also the reference for the restart test -TMC_PT.inp 1 1.0E-14 0.55029051152245501 +TMC_PT.inp 1 1.0E-14 0.55029051152245501 # testing the NPT routines (volume move and volume acceptance check with 1 potential -TMC_NPT.inp 1 1.0E-14 4.4183527090890706 +TMC_NPT.inp 1 1.0E-14 4.4183527090890706 # testing the NPT routines (volume move and volume acceptance check with 2 potential -TMC_NPT_2pot.inp 1 1.0E-14 4.7682876287348002 +TMC_NPT_2pot.inp 1 1.0E-14 4.7682876287348002 # test the move handling (sorting to NMC moves...) -TMC_NPT_2pot_2.inp 1 1.0E-14 4.7658426157334555 +TMC_NPT_2pot_2.inp 1 1.0E-14 4.7658426157334555 # testing the NPT with NMC AND Parallel Tempering -TMC_NPT_2pot_PT.inp 1 1.0E-14 4.7855708318741712 +TMC_NPT_2pot_PT.inp 1 1.0E-14 4.7855708318741712 # testing the sub box creation and element selection -TMC_sub_box.inp 0 +TMC_sub_box.inp 0 # testing the restarting -TMC_test_restart_0.inp 1 1.0E-14 0.56475525941138938 -TMC_test_restart_1.inp 1 1.0E-14 0.55218050338752289 +TMC_test_restart_0.inp 1 1.0E-14 0.56475525941138938 +TMC_test_restart_1.inp 1 1.0E-14 0.55218050338752289 +#EOF diff --git a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES index 45b3d2c927..5dd8f0bd38 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TEST_FILES +++ b/tests/TMC/regtest_ana_on_the_fly/TEST_FILES @@ -8,17 +8,18 @@ # The whole TMC on the fly analysis is tested, average values and sums of results # testing the "on the fly" analysis tool starting to analyse the previous elements from directory and the new ones # density calculations -TMC_ana_density.inp 39 +TMC_ana_density.inp 39 # radial distribution function -TMC_ana_G_R.inp 39 +TMC_ana_G_R.inp 39 # classical dipole moment writing out TMC restart file (no ana restart file) -TMC_ana_dip_cl.inp 39 +TMC_ana_dip_cl.inp 39 # calculating the root mean squared deviation from the last cell and the average -TMC_ana_deviation.inp 39 +TMC_ana_deviation.inp 39 # creating a not analyzed trajectory -TMC_ana_create_traj_without_ana.inp 0 +TMC_ana_create_traj_without_ana.inp 0 # testing the analysis starting with existing old trajectory -TMC_ana_start_with_exist_traj.inp 39 +TMC_ana_start_with_exist_traj.inp 39 # restarting with existing analysis restart file -TMC_ana_restart.inp 39 -# restarting +TMC_ana_restart.inp 39 +# restarting +#EOF diff --git a/tests/TMC/regtest_ana_post_proc/TEST_FILES b/tests/TMC/regtest_ana_post_proc/TEST_FILES index d6eab18c20..ccb9320bd9 100644 --- a/tests/TMC/regtest_ana_post_proc/TEST_FILES +++ b/tests/TMC/regtest_ana_post_proc/TEST_FILES @@ -7,20 +7,21 @@ # # The whole TMC analysis is tested, average values and sums of results # testing the "stand alone" analysis tool -# first single calculations and then restarting +# first single calculations and then restarting # create trajectory to analyse -TMC_ana_create_traj_without_ana.inp 0 +TMC_ana_create_traj_without_ana.inp 0 # density calculations -TMC_ana_density.inp 39 1.0E-14 0.13965929400215982 +TMC_ana_density.inp 39 1.0E-14 0.13965929400215982 # radial distribution function -TMC_ana_G_R.inp 39 +TMC_ana_G_R.inp 39 # classical dipole moment writing out TMC restart file (no ana restart file) -TMC_ana_dip_cl.inp 39 +TMC_ana_dip_cl.inp 39 # calculating the root mean squared deviation from the last cell and the average -TMC_ana_deviation.inp 39 +TMC_ana_deviation.inp 39 # all together for the restart case, creating the analysis input file -TMC_ana_all.inp 39 +TMC_ana_all.inp 39 # creating a not analyzed trajectory -TMC_ana_extend_trajectory.inp 0 +TMC_ana_extend_trajectory.inp 0 # restarting with existing analysis restart file -TMC_ana_restart.inp 39 +TMC_ana_restart.inp 39 +#EOF diff --git a/tests/optimize_input/regtest-1/TEST_FILES b/tests/optimize_input/regtest-1/TEST_FILES index c7598d8b88..d56685e65a 100644 --- a/tests/optimize_input/regtest-1/TEST_FILES +++ b/tests/optimize_input/regtest-1/TEST_FILES @@ -1,4 +1,5 @@ -argon-ref.inp 0 -driver.inp 45 1e-05 107.23470637605151 -driver-restart.inp 45 1e-06 107.6965059321592 -driver-stride.inp 45 1.0E-14 0.1072343388958498E+03 +argon-ref.inp 0 +driver.inp 45 1e-05 107.23470637605151 +driver-restart.inp 45 1e-06 107.6965059321592 +driver-stride.inp 45 1.0E-14 0.1072343388958498E+03 +#EOF diff --git a/tools/regtesting/prettify_TEST_FILES.py b/tools/regtesting/prettify_TEST_FILES.py new file mode 100755 index 0000000000..e1ea4fb032 --- /dev/null +++ b/tools/regtesting/prettify_TEST_FILES.py @@ -0,0 +1,49 @@ +#!/usr/bin/python +# -*- coding: utf-8 -*- + +# author: Ole Schuett + +import sys +from os import path + +#=============================================================================== +def main(): + if(len(sys.argv) != 2): + print("Usage prettify_TEST_FILES.py ") + sys.exit(1) + + tests_dir = sys.argv[1] + assert(tests_dir.endswith("/")) + + lines = open(tests_dir+"TEST_DIRS").readlines() + test_subdirs = [l.split()[0] for l in lines if l[0]!="#"] + for d in test_subdirs: + fn = tests_dir+d+"/TEST_FILES" + print "Working on: "+fn + content = open(fn).read() + output = "" + for line in content.strip().split("\n"): + line = line.strip() + if(line.startswith("#")): + output += line + "\n" + continue + parts = line.split() + assert(len(parts) < 5) + assert(len(parts[0]) < 50) + assert(len(parts[1]) < 5) + output += "%-50s %5s" %(parts[0], parts[1]) + if(len(parts) > 2): + assert(len(parts[2]) < 10) + output += " %10s" %parts[2] + if(len(parts) > 3): + assert(len(parts[3]) < 30) + output += " %30s" %parts[3] + output += "\n" + output += "#EOF\n" + + f = open(fn, "w") + f.write(output) + f.close() + +main() +#EOF