!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -61.8048470653 Forces: 1 -1.17235019e+00 6.92581147e+00 3.38891270e+00 2 2.91228091e+00 -3.00097113e+00 -5.25534207e-02 3 1.29276260e+01 -3.66621376e+00 7.49123866e-01 4 -1.85852063e+00 -3.69849179e-01 -1.39964587e+00 5 -9.09155103e+00 3.19023903e+00 5.86996101e+00 6 -2.95402817e-02 -2.10699509e-01 3.40650725e-01 7 -3.86800911e+00 2.99707340e+00 -1.20484412e-03 8 7.80525672e-01 -7.94125108e-01 1.11066720e-01 9 3.12818937e+00 9.03068858e+00 8.62141392e+00 10 -2.02941566e+00 -3.05063384e+00 -2.05181256e+00 11 -6.12639578e+00 -2.29994264e+00 1.84036759e+00 12 1.92201276e+00 -1.16434494e+01 3.50019016e-01 13 -2.86537109e+00 1.24021745e+00 -7.71637118e-02 14 -1.73597840e+00 -5.46195498e+00 4.10403634e+00 15 4.57262302e+00 5.52713545e+00 -2.03236148e+00 16 -5.17835057e+00 5.41286991e+00 4.15619607e+00 17 4.45986750e+00 3.57382002e+00 7.84793007e+00 18 -4.95373951e+00 -3.64780521e+00 -7.45161646e+00 19 -7.05412973e+00 4.67442588e+00 -3.67215873e+00 20 3.08990329e+00 -6.67322395e+00 -5.21364842e+00 21 -4.59477766e+00 -4.65976510e+00 -7.18300388e-01 22 5.29400754e+00 -9.22409072e-01 1.26359968e+01 23 -2.21323567e+00 7.42949372e+00 -1.14075159e+01 24 3.58647237e+00 -1.89888667e+00 -4.15343114e-02 25 8.91021365e+00 1.09006080e+00 -2.54639526e+01 26 1.33623880e+01 -3.10447359e+00 -7.99202752e+00 27 3.52074333e+00 -9.37197021e+00 1.06472522e+01 28 -7.66906743e+00 1.23702203e+01 1.24876477e+01 29 -6.01730440e+00 -5.98531924e+00 4.97160224e+00 30 5.75815007e+00 1.27960510e+00 -3.87965572e-01 31 -8.52666984e+00 9.15891861e+00 -1.33681925e+00 32 7.59403460e-01 -7.13888709e+00 -8.82189586e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -71.7911264915 Forces: 1 1.23100019e+00 1.77184779e+00 6.92770035e+00 2 5.15683322e+00 -1.75628249e+00 -3.57416964e+00 3 -2.53889060e+00 -8.07828339e+00 3.10484532e+00 4 -2.68071306e+00 3.84794987e-01 3.59107101e+00 5 -2.57736334e+00 1.35316037e+00 1.95028828e+00 6 -4.17547265e+00 3.03578849e+00 7.82525386e+00 7 -5.77022112e+00 -5.19251510e-01 2.34083441e-01 8 1.83371270e+00 -1.68463704e+00 7.75169732e-01 9 -7.46881615e+00 -1.09129912e+00 1.93864601e+01 10 8.80953062e+00 3.43990814e-01 -5.45833510e+00 11 -6.55129741e+00 -8.07302757e-01 6.60999539e-01 12 6.49314320e+00 3.68931680e+00 1.30305128e+00 13 -1.51072159e+00 8.35047256e-01 1.48082364e+00 14 1.10754092e+00 3.30421177e-01 1.85035215e+00 15 3.19620241e-01 -9.98179759e-01 7.30118783e-01 16 -5.41509419e+00 5.26739397e+00 4.16474498e+00 17 1.42275090e+00 -5.42817437e+00 1.18945636e+00 18 -3.49085634e+00 -4.26852141e+00 -4.65145308e+00 19 -1.04176022e+01 -3.96714850e+00 -4.45967260e+00 20 1.55235578e+01 2.10242149e+00 -2.30922266e+00 21 -3.32617701e-01 -2.53275320e+00 1.46797857e+00 22 4.06000855e+00 3.26917403e+00 -7.27835707e-01 23 -1.39107875e+01 -5.80379618e+00 -1.24774444e+01 24 -1.17631134e+00 4.83975144e-01 2.36821273e+00 25 8.62456889e+00 6.41452203e+00 -5.16524186e+00 26 7.77586746e+00 -2.73468431e+00 -3.49723863e+00 27 1.29686862e+01 -1.46950621e+01 -1.27955112e+01 28 -4.82430003e+00 1.92892448e+01 -2.96242491e+00 29 -2.83451455e+00 -2.10746207e+00 4.30549619e+00 30 1.02032164e+01 5.33544933e+00 -1.85970440e+00 31 -8.42539250e+00 8.78284287e+00 -1.81447854e+00 32 -1.42906500e+00 -6.21655311e+00 -1.56337353e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 115.24656204 Forces: 1 -1.53792582e+01 -3.58361438e+00 -6.58641413e+00 2 -2.93478887e+01 2.33604846e+01 -8.84498246e+00 3 -6.45181471e+00 -1.23753664e+01 3.42404852e+00 4 -1.55875710e+01 -1.80616723e+01 -2.84930367e+01 5 2.90263944e+01 -3.40797501e+01 -1.40699594e+01 6 2.45386188e+01 -9.53599145e+00 -1.91840057e+01 7 2.72995122e+01 -3.06873451e+01 -1.03408198e+01 8 -2.14098795e+01 1.65165302e+01 -1.32241252e+01 9 -1.20377803e+01 -1.11380798e+01 -9.86970224e+00 10 1.31561470e+01 1.64120879e+01 -1.65527073e+01 11 -3.44607930e+01 3.16739469e+00 -3.38862356e+01 12 -1.71283998e+01 1.55447490e+01 8.22845832e+00 13 -4.44164101e+01 -8.92072723e+00 -4.60337227e+01 14 1.14207940e+01 1.58586374e+01 -1.84903865e+01 15 6.60623392e+01 -8.13179405e+00 3.39209060e+01 16 -8.04388596e+00 4.51957148e+01 -2.54945586e+01 17 -1.08659108e+01 -1.51738370e+01 3.38233196e+00 18 -2.22397127e+00 -3.30723704e+01 1.16429706e+01 19 -3.80903865e+01 -4.09371351e+01 2.13558630e+01 20 -1.59681001e+01 -2.50180025e+01 2.46825116e+01 21 9.53203727e+00 -2.15078257e+01 -8.99844904e+00 22 2.26087822e+01 4.36115721e+00 1.11493889e+01 23 1.02299721e+01 -9.00491481e+00 9.01236478e+00 24 2.76087246e+01 3.22584085e+01 2.23367927e+01 25 -2.09563236e+01 2.49771265e+01 2.21455810e+00 26 -4.17575943e+01 4.40718570e+01 -1.31148887e+01 27 1.03826352e+01 1.97842502e+01 2.47357226e+01 28 -9.99524759e+00 1.16186131e+01 4.99550678e+00 29 2.52441181e+01 -3.12417135e+01 1.48004461e+01 30 2.25588324e+01 1.50753961e+01 6.36412244e+00 31 1.65333063e+01 8.36419921e+00 1.72789374e+01 32 2.79190018e+01 1.59035333e+01 5.36590642e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 518.649442702 Forces: 1 -1.30019736e+00 6.33522817e+00 -9.71901311e+00 2 -4.43085886e+01 2.64063277e+01 5.80033065e+01 3 -1.04398696e+01 1.49962070e+01 1.28962634e+01 4 4.92408394e+01 -9.07259667e+00 -7.52530886e+01 5 6.22191616e+01 -5.40865127e+01 8.10966684e+01 6 4.81309043e-01 -2.23158051e+01 8.15146561e-01 7 1.21223576e+01 -7.07937169e+00 -1.80954841e+01 8 -2.52922679e+01 2.62908398e+01 -1.17196365e+01 9 1.00372220e+01 1.46172376e+01 2.32959208e+01 10 1.62254906e+01 1.59875153e+01 8.03518997e+00 11 -3.26594581e+01 -8.76375092e-01 -3.28483932e+01 12 1.00133805e+01 5.52599738e-01 3.51974782e+01 13 -5.09213330e+01 -7.36711655e+00 -3.41071029e+01 14 -1.55031923e+01 2.13342335e+01 -1.13752233e+01 15 3.81644808e+01 -1.60397063e+01 4.94587541e+01 16 -1.00285215e+01 1.49253515e+01 -3.08755841e+01 17 1.04845371e+01 3.78569516e+00 -2.30943553e+01 18 7.53331303e+00 -3.07669707e+01 7.84172795e+00 19 -9.56416885e+01 -1.24271305e+01 -2.12994256e+01 20 -6.18757442e+00 -4.55766443e+01 -1.87595493e+01 21 4.32718916e+01 7.82979471e+01 -4.86206262e+01 22 -6.36885150e+01 -1.54958427e+01 5.20523207e+01 23 -2.43340230e+00 2.06025249e+01 2.50055969e+01 24 5.23644821e+01 6.79813724e+01 -5.44071111e+01 25 2.02800851e+01 4.46424363e+01 -1.97005474e+00 26 -8.27759385e+01 -3.76023285e+01 -2.21309378e+01 27 1.92525390e+01 1.30331697e+01 -9.89878426e+00 28 8.22720662e+00 -1.98525775e+01 4.13390495e-01 29 1.59317614e+01 -3.53476588e+01 1.29072669e+01 30 2.17450920e+01 -1.92820616e+01 -6.16218462e+00 31 -6.24170698e+00 1.46318982e+01 -8.57220683e+00 32 4.98271046e+01 -5.12318856e+01 7.18897305e+01 MIXED STRUCTURE (pbc=False)-- Species = C Si (Configuration in file "config-F-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66.0436802064 Forces: 1 -6.94463832e-01 -2.30690059e+01 -2.74135974e+01 2 1.38635098e+01 -1.95783567e+01 -3.64762769e+01 3 -8.69505100e+00 -1.28093709e+01 -1.85070887e+01 4 -4.85149470e+01 -1.33118614e+00 1.83280259e+00 5 -2.29114463e+00 -7.21339545e+00 -2.43588231e+00 6 1.28074074e+01 -2.38294165e+01 -1.67032843e+01 7 -4.55490038e-01 9.82298806e-01 -8.91716104e-01 8 3.54309427e+01 -1.75210645e+01 5.68909574e-01 9 -4.36254744e+01 9.82678919e+00 -3.75951877e+01 10 -3.49727769e+00 2.79841179e+00 -2.22238581e+00 11 1.62387788e+00 3.61199753e+01 2.73065181e+01 12 -7.36138111e+00 8.04295781e+00 1.87437434e+00 13 -1.68922895e+01 -2.78162622e+00 -5.19233442e+01 14 1.24907439e+01 1.39462563e+01 -3.81320655e-02 15 3.09822015e+01 7.90720762e+00 3.52953859e+01 16 1.38205949e+00 3.62517619e+01 8.93209330e+00 17 -1.61789540e+01 -1.33054516e+01 1.46265181e+01 18 1.35797768e+01 5.68351356e+00 3.72330760e+01 19 1.23953815e+01 -1.70071718e+01 1.10789873e+01 20 -1.15611566e+01 1.05985034e+01 3.39616647e+00 21 1.53702407e+01 -1.03751920e+01 7.41268897e+00 22 4.35212044e+01 -1.20285470e+01 -3.23600827e+01 23 2.74296474e-01 -5.68573338e-01 1.06830022e+00 24 -2.54784084e+01 -7.78827149e+00 3.58829939e+01 25 -5.15977129e+00 8.02051277e+00 6.16673638e+00 26 -1.22011189e+01 1.68517601e+01 8.16065799e+00 27 -1.35598641e+01 1.69874534e+01 1.09226984e+01 28 -1.20854194e-02 -2.29113300e+00 -2.82223288e+00 29 1.53768483e+01 -1.22635216e+01 1.05991088e+01 30 -6.08995078e-01 -1.42178203e+00 4.32527789e+00 31 2.27591437e+00 1.74925143e+01 6.72929635e-01 32 5.41346776e+00 -6.32685016e+00 2.03298727e+00 MIXED STRUCTURE (pbc=True)-- Species = C Si (Configuration in file "config-T-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 137.139843201 Forces: 1 2.67562029e+01 -3.82946995e+01 -2.87797533e+01 2 9.45056974e+00 -2.18903839e+01 -3.03644980e+01 3 -8.37800488e+00 2.73143619e+00 -1.69910583e+01 4 -2.35829443e+01 3.64237161e+00 8.15363151e+00 5 -1.38847915e+01 2.39004479e+01 -1.11451650e+01 6 -2.47726911e+01 -6.75877369e+00 -2.10283426e+01 7 -9.86701124e+00 -1.22136746e+00 2.99418516e+00 8 3.24163536e+01 -2.35511119e+01 2.51588690e+00 9 -3.53677843e+01 1.85041782e+01 -3.24854487e+01 10 -9.17570100e+00 -1.24738815e+00 -1.52776865e+00 11 1.96622779e+00 3.92170800e+01 3.44057097e+01 12 -2.80512493e+00 -8.12400474e-01 2.47604266e+00 13 -2.78452374e+01 -4.13486120e+00 -1.84139510e+01 14 3.18694050e+01 -1.90139076e+00 6.10178288e+00 15 1.56537882e+01 7.18987222e+00 3.90369905e+01 16 2.57974885e+00 1.22890914e+01 1.22500738e+01 17 -7.48254967e+00 -1.37817144e+01 1.79308951e+01 18 1.67933210e+01 6.25619319e+00 3.65729959e+01 19 9.30977051e+00 -1.84265900e+01 1.23045879e+01 20 -9.76700287e+00 6.81638746e+00 -4.32103813e+00 21 2.13787534e+01 6.91627704e+00 1.40780522e+01 22 3.47441255e+01 -7.38917674e+00 -2.99897726e+01 23 -2.00208855e-01 -4.19262056e+00 -2.35072148e+00 24 -2.70808430e+01 -1.16425015e+01 2.12196517e+01 25 2.57072271e+00 4.20383225e+00 1.35036793e+01 26 -9.38568195e+00 3.21593653e-01 9.05053510e+00 27 -1.74767985e+01 1.55900353e+01 -7.84225711e+00 28 2.63411174e+00 -1.28001339e+00 1.53454328e+00 29 8.50917278e+00 -6.56279319e+00 1.00647523e+01 30 -7.93415892e+00 3.49301403e+00 7.79611344e-01 31 2.39150853e+01 1.04594313e+01 -2.00145090e+01 32 -5.54082456e+00 1.55654504e+00 -1.97193235e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18093== Memcheck, a memory error detector ==18093== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18093== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18093== Command: python runner2.py Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 ==18093== ==18093== ==18093== HEAP SUMMARY: ==18093== in use at exit: 4,107,467 bytes in 5,848 blocks ==18093== total heap usage: 96,342 allocs, 90,494 frees, 64,967,017 bytes allocated ==18093== ==18093== LEAK SUMMARY: ==18093== definitely lost: 0 bytes in 0 blocks ==18093== indirectly lost: 0 bytes in 0 blocks ==18093== possibly lost: 172,751 bytes in 105 blocks ==18093== still reachable: 3,934,716 bytes in 5,743 blocks ==18093== suppressed: 0 bytes in 0 blocks ==18093== Rerun with --leak-check=full to see details of leaked memory ==18093== ==18093== For counts of detected and suppressed errors, rerun with: -v ==18093== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2439 from 128) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.