<div dir="ltr">Hello, everyone,<br><br>I have installed DFTB+  successfully, but I encountered some problems for the test calculations.<br><br>I comment these lines in the makefile, so the time-dependent features are not available<br>. I also attach the log file with this mail and everything looks fine.<div style="font-family:monospace,monospace;font-size:small;display:inline" class="gmail_default">​​</div>g<div style="font-family:monospace,monospace;font-size:small;display:inline" class="gmail_default">ood</div>.<br><br><br>#CPPOPT += -DWITH_ARPACK<br>#LIB_ARPACK = -larpack<br><br>But why the status is "FAIL"?<br><div><br>==============================================================================<br>TEST SUMMARY<br>------------------------------------------------------------------------------<br>Match:<br>    non-scc/Si_2            geoopt/Si_2_lattice<br>    non-scc/GaAs_2            geoopt/GaAs_8_latconst<br>    non-scc/CH4                geoopt/diamond_presure<br>    non-scc/HBDI-neutral        geoopt/diamond_isotropic<br>    non-scc/HBDI-cationic        geoopt/Cchain_lattice<br>    non-scc/decapentaene        geoopt/Si_6<br>    non-scc/10-0Ctube            md/Si_8<br>    non-scc/10-10Ctube            md/H3<br>    non-scc/Si41C23N35            md/Si_8-thermostat<br>    non-scc/Si_384            md/Si_8-thermostat2<br>    non-scc/Si_216            md/Si_8-tempprofile<br>    non-scc/10-0Ctube_Efield        md/Si_8_restart<br>    non-scc/Si_2_independentk        md/Si_8_NHC<br>    scc/GaAs_2                md/Si_8_NHC_restart<br>    scc/SiC_64                md/SiH-surface<br>    scc/C60                md/DNA<br>    scc/H3                md/DNA_Berendsen2<br>    scc/H2O-extchrg            md/ice_Ic<br>    scc/H2O-extchrg-periodic        md/H2O-extfield<br>    scc/H2O-extchrg-blur        md/ptcda-xlbomdfast<br>    scc/2H2O-3rdorder            md/ptcda-xlbomd<br>    scc/H2O+CH3COOH-3rdorder        md/SiC64-xlbomdfast<br>    scc/H2O-extchrg-direct        md/SiC64-xlbomdfast-T0<br>    scc/H2O-extfield            md/ptcda-xlbomd-ldep<br>    scc/10-0Ctube-extfield        md/ptcda-xlbomdfast-ldep<br>    scc/C2H6_3rdfull            dispersion/2H2O<br>    scc/C2H6_3rdfull-damp        dispersion/DNA<br>    scc/C4H8_3rdfull            dispersion/DNA-damped<br>    scc/C4H8_3rdfull-damp        dispersion/2H2O_uff<br>    scc/H2O2_3rdfull            dispersion/DNA_dftd3_bj<br>    scc/H2O2_3rdfull-damp        dispersion/DNA_dftd3_zero<br>    scc/C60_Fermi            derivatives/C6H6_scc<br>    scc/H2O2-3rdfull-ldep        derivatives/Si_2_Delta<br>    spin/H2O                derivatives/Si_2_Richardson<br>    spin/H2O-periodic            dftb+u/Fe4<br>    spin/GaAs_2                dftb+u/GaAs_2<br>    spin/H2                dftb+u/CH3<br>    spin/Fe4                spinorbit/GaAs_2<br>    spin/Fe4_noncolinear        spinorbit/Fe2<br>    spin/Fe4_Fermi            spinorbit/Si_2<br>    spin/OH_commonFermi            spinorbit/Si2_dual<br>    spin/Fe4_commonFermi        spinorbit/Fe2_dual<br>    geoopt/H2O                spinorbit/EuN<br>    geoopt/H2O-constr            sockets/diamond<br>    geoopt/H2O-nonscc            sockets/H2O<br>    geoopt/Vsi+O-nonscc            spinorbit/As4S4<br>    geoopt/Vsi+O            analysis/C2H4_localise<br>    geoopt/Si_2_latconst<br><br>Not run:<br>    timedep/C4H6-Singlet        timedep/2CH3-Triplet-Temp<br>    timedep/C4H6-Triplet        timedep/C66O10N4H44_Ewindow<br>    timedep/C4H6-S1-Force        timedep/C66O10N4H44_OscWindow<br>    timedep/C4H6-T1-Force        timedep/C60_EandOsc<br>    timedep/NO                timedep/C4H6-Singlet_wfn<br>    timedep/C6H6-Sym            timedep/C60_OscWindow<br>    timedep/C6H6-Sym_Arnoldi        timedep/cyclopentadienyl<br>    timedep/OCH2-S1-Opt            timedep/propadiene_OscWindow<br>    timedep/2CH3-Temp<br>------------------------------------------------------------------------------<br>Status: FAIL<br>------------------------------------------------------------------------------<br>Details in:<br>    _autotest/stderror.log<br>    _autotest/tagdiff.log<br>==============================================================================<br><br><br>Thank you in advance!<br><br>Geng<br><span style="font-size:10.5pt;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);font-family:Calibri,sans-serif;color:rgb(31,73,125)" lang="EN-US"><font face="times new roman,serif"><br></font><br></span></div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="font-size:10.5pt;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);font-family:Calibri,sans-serif;color:rgb(31,73,125)" lang="EN-US">-------------------------------------------------------------------------</span></div><div><span style="font-size:10.5pt;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);font-family:Calibri,sans-serif;color:rgb(31,73,125)" lang="EN-US">Geng Sun<br>Chemical and Biomolecular Engineering Department<br>University of California, Los Angeles CA, 90095<br>E-mail: <a href="mailto:gengsun@ucla.edu" target="_blank">gengsun@ucla.edu</a><br></span></div><div><span style="font-size:10.5pt;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);font-family:Calibri,sans-serif;color:rgb(31,73,125)" lang="EN-US">Phone: +1(310)308-6689<br></span></div><div><span style="font-size:10.5pt;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);font-family:Calibri,sans-serif;color:rgb(31,73,125)" lang="EN-US">---------------------------------------------------------------------------</span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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