# # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2013--2015, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Andrew Akerson # Ellad B. Tadmor # Valeriu Smirichinski # Stephen M. Whalen # ################################################################################ # # See src/standard.kim for documentation about this file # ################################################################################ KIM_API_Version := 1.6.0 Unit_Handling := flexible Unit_length := A Unit_energy := eV Unit_charge := e Unit_temperature := K Unit_time := ps ################################################################################ PARTICLE_SPECIES: # Symbol/name Type code SPECIES_001_NAME_STR spec 0 SPECIES_002_NAME_STR spec 1 SPECIES_003_NAME_STR spec 2 SPECIES_004_NAME_STR spec 3 SPECIES_005_NAME_STR spec 4 SPECIES_006_NAME_STR spec 5 SPECIES_007_NAME_STR spec 6 SPECIES_008_NAME_STR spec 7 SPECIES_009_NAME_STR spec 8 SPECIES_010_NAME_STR spec 9 SPECIES_011_NAME_STR spec 10 SPECIES_012_NAME_STR spec 11 SPECIES_013_NAME_STR spec 12 SPECIES_014_NAME_STR spec 13 SPECIES_015_NAME_STR spec 14 SPECIES_016_NAME_STR spec 15 SPECIES_017_NAME_STR spec 16 SPECIES_018_NAME_STR spec 17 SPECIES_019_NAME_STR spec 18 SPECIES_020_NAME_STR spec 19 SPECIES_021_NAME_STR spec 20 SPECIES_022_NAME_STR spec 21 SPECIES_023_NAME_STR spec 22 SPECIES_024_NAME_STR spec 23 SPECIES_025_NAME_STR spec 24 SPECIES_026_NAME_STR spec 25 SPECIES_027_NAME_STR spec 26 SPECIES_028_NAME_STR spec 27 SPECIES_029_NAME_STR spec 28 SPECIES_030_NAME_STR spec 29 SPECIES_031_NAME_STR spec 30 SPECIES_032_NAME_STR spec 31 SPECIES_033_NAME_STR spec 32 SPECIES_034_NAME_STR spec 33 SPECIES_035_NAME_STR spec 34 SPECIES_036_NAME_STR spec 35 SPECIES_037_NAME_STR spec 36 SPECIES_038_NAME_STR spec 37 SPECIES_039_NAME_STR spec 38 SPECIES_040_NAME_STR spec 39 SPECIES_041_NAME_STR spec 40 SPECIES_042_NAME_STR spec 41 SPECIES_043_NAME_STR spec 42 SPECIES_044_NAME_STR spec 43 SPECIES_045_NAME_STR spec 44 SPECIES_046_NAME_STR spec 45 SPECIES_047_NAME_STR spec 46 SPECIES_048_NAME_STR spec 47 SPECIES_049_NAME_STR spec 48 SPECIES_050_NAME_STR spec 49 SPECIES_051_NAME_STR spec 50 SPECIES_052_NAME_STR spec 51 SPECIES_053_NAME_STR spec 52 SPECIES_054_NAME_STR spec 53 SPECIES_055_NAME_STR spec 54 SPECIES_056_NAME_STR spec 55 SPECIES_057_NAME_STR spec 56 SPECIES_058_NAME_STR spec 57 SPECIES_059_NAME_STR spec 58 SPECIES_060_NAME_STR spec 59 SPECIES_061_NAME_STR spec 60 SPECIES_062_NAME_STR spec 61 SPECIES_063_NAME_STR spec 62 SPECIES_064_NAME_STR spec 63 SPECIES_065_NAME_STR spec 64 SPECIES_066_NAME_STR spec 65 SPECIES_067_NAME_STR spec 66 SPECIES_068_NAME_STR spec 67 SPECIES_069_NAME_STR spec 68 SPECIES_070_NAME_STR spec 69 SPECIES_071_NAME_STR spec 70 SPECIES_072_NAME_STR spec 71 SPECIES_073_NAME_STR spec 72 SPECIES_074_NAME_STR spec 73 SPECIES_075_NAME_STR spec 74 SPECIES_076_NAME_STR spec 75 SPECIES_077_NAME_STR spec 76 SPECIES_078_NAME_STR spec 77 SPECIES_079_NAME_STR spec 78 SPECIES_080_NAME_STR spec 79 SPECIES_081_NAME_STR spec 80 SPECIES_082_NAME_STR spec 81 SPECIES_083_NAME_STR spec 82 SPECIES_084_NAME_STR spec 83 SPECIES_085_NAME_STR spec 84 SPECIES_086_NAME_STR spec 85 SPECIES_087_NAME_STR spec 86 SPECIES_088_NAME_STR spec 87 SPECIES_089_NAME_STR spec 88 SPECIES_090_NAME_STR spec 89 SPECIES_091_NAME_STR spec 90 SPECIES_092_NAME_STR spec 91 SPECIES_093_NAME_STR spec 92 SPECIES_094_NAME_STR spec 93 SPECIES_095_NAME_STR spec 94 SPECIES_096_NAME_STR spec 95 SPECIES_097_NAME_STR spec 96 SPECIES_098_NAME_STR spec 97 SPECIES_099_NAME_STR spec 98 SPECIES_100_NAME_STR spec 99 SPECIES_101_NAME_STR spec 100 SPECIES_102_NAME_STR spec 101 SPECIES_103_NAME_STR spec 102 SPECIES_104_NAME_STR spec 103 SPECIES_105_NAME_STR spec 104 SPECIES_106_NAME_STR spec 105 SPECIES_107_NAME_STR spec 106 SPECIES_108_NAME_STR spec 107 SPECIES_109_NAME_STR spec 108 SPECIES_110_NAME_STR spec 109 SPECIES_111_NAME_STR spec 110 SPECIES_112_NAME_STR spec 111 SPECIES_113_NAME_STR spec 112 SPECIES_114_NAME_STR spec 113 SPECIES_115_NAME_STR spec 114 SPECIES_116_NAME_STR spec 115 SPECIES_117_NAME_STR spec 116 SPECIES_118_NAME_STR spec 117 SPECIES_119_NAME_STR spec 118 SPECIES_120_NAME_STR spec 119 SPECIES_121_NAME_STR spec 120 SPECIES_122_NAME_STR spec 121 SPECIES_123_NAME_STR spec 122 SPECIES_124_NAME_STR spec 123 SPECIES_125_NAME_STR spec 124 SPECIES_126_NAME_STR spec 125 SPECIES_127_NAME_STR spec 126 SPECIES_128_NAME_STR spec 127 SPECIES_129_NAME_STR spec 128 SPECIES_130_NAME_STR spec 129 SPECIES_131_NAME_STR spec 130 SPECIES_132_NAME_STR spec 131 SPECIES_133_NAME_STR spec 132 SPECIES_134_NAME_STR spec 133 SPECIES_135_NAME_STR spec 134 SPECIES_136_NAME_STR spec 135 SPECIES_137_NAME_STR spec 136 SPECIES_138_NAME_STR spec 137 SPECIES_139_NAME_STR spec 138 ################################################################################ CONVENTIONS: # Name Type ZeroBasedLists flag Neigh_IterAccess flag Neigh_LocaAccess flag NEIGH_RVEC_H flag NEIGH_PURE_H flag NEIGH_RVEC_F flag NEIGH_PURE_F flag MI_OPBC_H flag MI_OPBC_F flag CLUSTER flag ################################################################################ MODEL_INPUT: # Name Type Unit Shape Requirements numberOfParticles integer none [] numberContributingParticles integer none [] optional numberOfSpecies integer none [] particleSpecies integer none [numberOfParticles] coordinates double length [numberOfParticles,3] boxSideLengths double length [3] optional get_neigh method none [] optional neighObject pointer none [] optional process_dEdr method none [] optional process_d2Edr2 method none [] optional ################################################################################ MODEL_OUTPUT: # Name Type Unit Shape Requirements destroy method none [] compute method none [] reinit method none [] optional cutoff double length [] energy double energy [] optional forces double force [numberOfParticles,3] optional particleEnergy double energy [numberOfParticles] optional ################################################################################ MODEL_PARAMETERS: # Name Type Unit Shape Requirements PARAM_FREE_cutoffs double length [:] PARAM_FREE_A1s double energy [:] PARAM_FREE_A2s double energy [:] PARAM_FREE_A3s double none [:] PARAM_FREE_B1s double none [:] PARAM_FREE_B2s double none [:] PARAM_FREE_B3s double none [:] PARAM_FREE_r1s double length [:] PARAM_FREE_r2s double length [:] PARAM_FREE_r3s double none [:] PARAM_FREE_temperature double none []