!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Three_Body_Stillinger_Weber_MoS__MO_201919462778_000 Supported species : Mo S random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.786074198 Forces: 1 -1.80746325e+01 -1.45730449e+01 -2.19837172e+01 2 -3.30692236e+00 2.06607897e+01 -2.90823678e+01 3 2.33938825e+00 -2.30180178e+01 2.23114550e+01 4 -2.15101723e+01 1.52006724e+01 7.80892633e+00 5 3.20110868e+01 -2.83900568e+01 -2.22763020e+01 6 6.84943839e+00 -4.52923117e+00 -1.11438291e+01 7 1.33825637e+01 -6.82811328e+01 -5.96823857e+01 8 -2.55365266e+01 1.21440182e+01 1.46076402e+00 9 -2.75352346e+01 -1.39132409e+01 -3.97539066e+01 10 -1.02909005e+01 4.15667337e+01 -2.91029508e+01 11 6.60077912e+00 -1.48889233e+01 2.09609392e+01 12 -1.69494084e+01 1.89953125e+01 1.04666084e+01 13 1.47644014e+01 -2.19070908e+01 -3.22428208e+01 14 8.75540761e+00 7.97997773e+00 -4.23095722e+00 15 2.86098471e+01 4.58156983e+00 3.11579381e+00 16 2.55361584e+01 3.64880711e+01 -2.18821065e+00 17 -2.61972795e+01 -1.50560315e+01 4.21272765e+00 18 1.30825023e+01 2.07794572e+01 -9.58283528e+00 19 3.41516938e+00 -2.47380728e+01 1.99611076e+01 20 -1.30594808e+01 7.13345284e+00 9.15281988e+00 21 -1.67268018e+01 -2.08112489e+01 8.24539281e+00 22 3.86493133e+01 5.05989424e+01 4.72851654e+01 23 1.10965141e+01 -7.01834875e+00 9.19737001e+00 24 -5.41207815e+00 8.82726805e+00 1.33299198e+01 25 -2.59925915e+01 -8.20223221e+00 1.04451622e+01 26 -2.21779000e+01 3.64636770e+01 1.21610606e+01 27 1.11987786e+01 -2.50103327e+01 1.40447488e+01 28 -2.05845943e+01 1.91697111e+01 3.75252433e+00 29 5.11310501e-01 -3.50191611e+01 1.02460718e+01 30 1.61279200e+01 1.83647060e+01 -5.87576436e+00 31 1.64195691e+01 -1.22822590e+01 1.77639242e+01 32 4.00437516e+00 1.86840659e+01 2.12235656e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -47.342695071 Forces: 1 5.97347708e+00 -2.07953363e+01 4.11990529e+00 2 -9.41266604e+00 1.94201287e+01 -1.61764611e+01 3 -7.68433217e-01 -2.30082858e+00 2.19505831e+01 4 3.64755088e+00 1.57384613e+01 1.01227434e+00 5 5.70519899e+01 3.57478314e+01 -8.18184407e+00 6 -1.53564106e+01 1.39632451e+01 1.48625773e+01 7 -2.37848998e+00 -6.35975697e+01 -6.23153177e+01 8 -2.35312533e+01 9.53970527e+00 -2.93200195e-01 9 -4.05244100e+01 -1.97188760e+01 1.93569752e+01 10 -4.70206106e+01 -1.59352552e+01 -6.74991893e+00 11 3.59554862e+00 -1.32048303e+01 1.95933780e+01 12 6.94790626e+00 3.72350012e+00 2.86209866e+01 13 1.88697540e+01 -2.88307145e+01 -8.92668876e+00 14 -2.40176559e+01 -6.06140579e-01 -1.54939770e+01 15 2.03001289e+01 6.32845638e+00 2.64514877e+00 16 3.02749164e+01 2.19665561e+01 -4.22332145e-01 17 1.00972995e+01 -2.64157853e+01 7.32607726e+00 18 1.15509977e+01 1.81327669e+01 -6.82880527e+00 19 4.73962410e+00 -6.53371842e+00 1.17381991e+01 20 2.88925161e+01 3.53844136e+01 -1.51504843e+01 21 -1.49535832e+01 -3.70838534e+00 1.01049500e+01 22 1.10275561e+00 6.60725344e+01 5.27652306e+01 23 -2.48937073e+01 -2.58071820e+01 -6.33417962e+00 24 -4.50541344e+00 6.96779338e+00 -1.09384375e+01 25 -2.17383660e+01 -5.72063354e+00 1.17596247e+01 26 -2.38715155e+01 1.82182304e+01 1.27798006e+01 27 2.47825335e+01 -3.37283781e+01 -3.48540576e+01 28 -1.73327943e+01 1.70644091e+01 -1.35783838e+01 29 3.11383249e+00 -3.34175174e+01 1.22107134e+01 30 5.40657576e+00 2.41828508e+00 -9.76680571e+00 31 1.33463866e+01 -6.46091535e+00 6.93231630e+00 32 2.06115161e+01 1.60957493e+01 -2.17678469e+01