Model name? Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "prototype-label": { "source-value": "A2B3_mC30_12_3i_a4i" }, "stoichiometric-species": { "source-value": [ "Ce", "O" ] }, "a": { "source-value": 14.8663, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.2530892, 0.61954891, 79.6053, 0.1339962, 0.50996273, 0.19205245, 0.85991742, 0.46794939, 0.81356798, 0.62861952, 0.71302964, 0.32443282, 0.97119648, 0.29801406, 0.6255212, 0.97457697, 0.65613994 ] }, "library-prototype-label": { "source-value": "A3B2_mC30_12_a4i_3i-001" }, "short-name": { "source-value": "metal-nitride; Ca3N2, ICSD #162794" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_590484525159_000" ] ] }, "duplicate_reference_data": [] } ] NOTE: The configuration you provided has a maximum force component 1.531595087761854 eV/angstrom. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. NOTE: The configuration you provided has a maximum stress component 0.05718440422237551 eV/angstrom^3 even though the nominal state of the system is unstressed. Unless the Test Driver you are running provides minimization, you may wish to relax the configuration. Step Time Energy fmax LBFGSLineSearch: 0 00:06:56 -109.144739 1.610608 LBFGSLineSearch: 1 00:06:57 -109.805270 1.201880 LBFGSLineSearch: 2 00:06:59 -110.197827 2.146821 LBFGSLineSearch: 3 00:07:00 -110.589989 0.919093 LBFGSLineSearch: 4 00:07:02 -110.834044 0.645070 LBFGSLineSearch: 5 00:07:03 -111.113455 0.859340 LBFGSLineSearch: 6 00:07:04 -111.207637 1.080396 LBFGSLineSearch: 7 00:07:05 -111.424396 0.882983 LBFGSLineSearch: 8 00:07:06 -111.532452 0.594594 LBFGSLineSearch: 9 00:07:07 -111.591699 0.584248 LBFGSLineSearch: 10 00:07:08 -111.754408 0.377047 LBFGSLineSearch: 11 00:07:09 -111.790911 0.296554 LBFGSLineSearch: 12 00:07:11 -111.817980 0.427024 LBFGSLineSearch: 13 00:07:14 -111.879265 0.486313 LBFGSLineSearch: 14 00:07:16 -111.918256 0.672922 LBFGSLineSearch: 15 00:07:19 -111.985800 0.418207 LBFGSLineSearch: 16 00:07:22 -112.019604 0.534072 LBFGSLineSearch: 17 00:07:24 -112.078258 0.393505 LBFGSLineSearch: 18 00:07:26 -112.145102 0.398958 LBFGSLineSearch: 19 00:07:28 -112.169724 0.326988 LBFGSLineSearch: 20 00:07:31 -112.213319 0.377345 LBFGSLineSearch: 21 00:07:43 -112.479298 1.290427 LBFGSLineSearch: 22 00:07:46 -112.505354 1.718623 LBFGSLineSearch: 23 00:07:47 -112.672592 1.382049 LBFGSLineSearch: 24 00:07:47 -112.871729 1.032206 LBFGSLineSearch: 25 00:07:47 -113.098911 0.556214 LBFGSLineSearch: 26 00:07:48 -113.285780 0.702763 LBFGSLineSearch: 27 00:07:48 -113.391665 0.812457 LBFGSLineSearch: 28 00:07:49 -113.561787 1.073017 LBFGSLineSearch: 29 00:07:49 -113.662528 0.923459 LBFGSLineSearch: 30 00:07:50 -113.756534 0.715777 LBFGSLineSearch: 31 00:07:51 -113.886647 0.767765 LBFGSLineSearch: 32 00:07:52 -113.959021 0.407731 LBFGSLineSearch: 33 00:07:54 -113.997669 0.384037 LBFGSLineSearch: 34 00:07:55 -114.019931 0.415954 LBFGSLineSearch: 35 00:07:56 -114.055980 0.351579 LBFGSLineSearch: 36 00:07:57 -114.142198 0.427045 LBFGSLineSearch: 37 00:07:58 -114.202106 0.478979 LBFGSLineSearch: 38 00:07:59 -114.272060 0.457146 LBFGSLineSearch: 39 00:08:00 -114.311008 0.350067 LBFGSLineSearch: 40 00:08:00 -114.339431 0.342789 LBFGSLineSearch: 41 00:08:01 -114.368715 0.259940 LBFGSLineSearch: 42 00:08:02 -114.390772 0.226860 LBFGSLineSearch: 43 00:08:03 -114.405152 0.219425 LBFGSLineSearch: 44 00:08:03 -114.413235 0.167297 LBFGSLineSearch: 45 00:08:03 -114.420582 0.107057 LBFGSLineSearch: 46 00:08:03 -114.425820 0.104249 LBFGSLineSearch: 47 00:08:03 -114.428746 0.102471 LBFGSLineSearch: 48 00:08:04 -114.431919 0.132874 LBFGSLineSearch: 49 00:08:05 -114.437305 0.143132 LBFGSLineSearch: 50 00:08:05 -114.444840 0.104160 LBFGSLineSearch: 51 00:08:06 -114.446850 0.098974 LBFGSLineSearch: 52 00:08:06 -114.447811 0.048680 LBFGSLineSearch: 53 00:08:08 -114.448708 0.039314 LBFGSLineSearch: 54 00:08:08 -114.449151 0.031471 LBFGSLineSearch: 55 00:08:09 -114.449342 0.026893 LBFGSLineSearch: 56 00:08:10 -114.449644 0.024056 LBFGSLineSearch: 57 00:08:11 -114.449918 0.016080 LBFGSLineSearch: 58 00:08:12 -114.450062 0.020742 LBFGSLineSearch: 59 00:08:12 -114.450262 0.022126 LBFGSLineSearch: 60 00:08:13 -114.450334 0.005613 LBFGSLineSearch: 61 00:08:13 -114.450339 0.005168 LBFGSLineSearch: 62 00:08:17 -114.450339 0.005168 LBFGSLineSearch: 63 00:08:20 -114.450339 0.005168 LBFGSLineSearch: 64 00:08:26 -114.450339 0.005168 LBFGSLineSearch: 65 00:08:30 -114.450339 0.005168 LBFGSLineSearch: 66 00:08:35 -114.450339 0.005168 LBFGSLineSearch: 67 00:08:36 -114.450346 0.002477 LBFGSLineSearch: 68 00:08:39 -114.450346 0.002477 LBFGSLineSearch: 69 00:08:41 -114.450346 0.002477 LBFGSLineSearch: 70 00:08:47 -114.450346 0.002477 LBFGSLineSearch: 71 00:08:49 -114.450346 0.002477 LBFGSLineSearch: 72 00:08:51 -114.450346 0.002477 LBFGSLineSearch: 73 00:08:53 -114.450346 0.002477 LBFGSLineSearch: 74 00:08:54 -114.450346 0.002477 LBFGSLineSearch: 75 00:08:56 -114.450346 0.002478 LBFGSLineSearch: 76 00:08:57 -114.450346 0.003062 The minimization failed to converge. See kim-tools.log for more info