!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_CSi__MO_903987585848_002 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 = -61.8048477207 Forces: 1 -1.17235019e+00 6.92581153e+00 3.38891274e+00 2 2.91228095e+00 -3.00097117e+00 -5.25534161e-02 3 1.29276261e+01 -3.66621376e+00 7.49123873e-01 4 -1.85852062e+00 -3.69849190e-01 -1.39964587e+00 5 -9.09155113e+00 3.19023907e+00 5.86996107e+00 6 -2.95402820e-02 -2.10699511e-01 3.40650728e-01 7 -3.86800915e+00 2.99707347e+00 -1.20480298e-03 8 7.80525713e-01 -7.94125090e-01 1.11066729e-01 9 3.12818941e+00 9.03068867e+00 8.62141402e+00 10 -2.02941566e+00 -3.05063390e+00 -2.05181254e+00 11 -6.12639582e+00 -2.29994263e+00 1.84036758e+00 12 1.92201278e+00 -1.16434495e+01 3.50019021e-01 13 -2.86537111e+00 1.24021748e+00 -7.71636482e-02 14 -1.73597843e+00 -5.46195505e+00 4.10403639e+00 15 4.57262299e+00 5.52713551e+00 -2.03236150e+00 16 -5.17835064e+00 5.41286990e+00 4.15619609e+00 17 4.45986758e+00 3.57382007e+00 7.84793015e+00 18 -4.95373958e+00 -3.64780527e+00 -7.45161653e+00 19 -7.05412982e+00 4.67442594e+00 -3.67215879e+00 20 3.08990333e+00 -6.67322402e+00 -5.21364849e+00 21 -4.59477767e+00 -4.65976512e+00 -7.18300409e-01 22 5.29400754e+00 -9.22409124e-01 1.26359969e+01 23 -2.21323570e+00 7.42949379e+00 -1.14075160e+01 24 3.58647240e+00 -1.89888669e+00 -4.15343119e-02 25 8.91021376e+00 1.09006085e+00 -2.54639528e+01 26 1.33623881e+01 -3.10447366e+00 -7.99202757e+00 27 3.52074327e+00 -9.37197017e+00 1.06472522e+01 28 -7.66906740e+00 1.23702203e+01 1.24876478e+01 29 -6.01730443e+00 -5.98531927e+00 4.97160224e+00 30 5.75815011e+00 1.27960508e+00 -3.87965570e-01 31 -8.52666992e+00 9.15891871e+00 -1.33681928e+00 32 7.59403469e-01 -7.13888716e+00 -8.82189594e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -71.79112739 Forces: 1 1.23100017e+00 1.77184782e+00 6.92770038e+00 2 5.15683329e+00 -1.75628253e+00 -3.57416968e+00 3 -2.53889063e+00 -8.07828347e+00 3.10484534e+00 4 -2.68071307e+00 3.84794976e-01 3.59107106e+00 5 -2.57736340e+00 1.35316036e+00 1.95028832e+00 6 -4.17547264e+00 3.03578846e+00 7.82525382e+00 7 -5.77022117e+00 -5.19251484e-01 2.34083503e-01 8 1.83371274e+00 -1.68463703e+00 7.75169745e-01 9 -7.46881611e+00 -1.09129907e+00 1.93864601e+01 10 8.80953072e+00 3.43990789e-01 -5.45833514e+00 11 -6.55129745e+00 -8.07302742e-01 6.60999524e-01 12 6.49314323e+00 3.68931683e+00 1.30305129e+00 13 -1.51072160e+00 8.35047283e-01 1.48082372e+00 14 1.10754094e+00 3.30421162e-01 1.85035220e+00 15 3.19620188e-01 -9.98179739e-01 7.30118775e-01 16 -5.41509428e+00 5.26739399e+00 4.16474498e+00 17 1.42275089e+00 -5.42817437e+00 1.18945639e+00 18 -3.49085640e+00 -4.26852147e+00 -4.65145313e+00 19 -1.04176023e+01 -3.96714854e+00 -4.45967267e+00 20 1.55235578e+01 2.10242141e+00 -2.30922266e+00 21 -3.32617665e-01 -2.53275322e+00 1.46797857e+00 22 4.06000858e+00 3.26917398e+00 -7.27835734e-01 23 -1.39107875e+01 -5.80379612e+00 -1.24774445e+01 24 -1.17631134e+00 4.83975140e-01 2.36821277e+00 25 8.62456898e+00 6.41452212e+00 -5.16524190e+00 26 7.77586753e+00 -2.73468435e+00 -3.49723864e+00 27 1.29686861e+01 -1.46950621e+01 -1.27955112e+01 28 -4.82429995e+00 1.92892448e+01 -2.96242491e+00 29 -2.83451456e+00 -2.10746206e+00 4.30549619e+00 30 1.02032165e+01 5.33544937e+00 -1.85970443e+00 31 -8.42539259e+00 8.78284296e+00 -1.81447857e+00 32 -1.42906502e+00 -6.21655317e+00 -1.56337354e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 94.2591545227 Forces: 1 -9.96024008e+00 -6.31902702e+00 -6.50160093e+00 2 -2.57060476e+01 2.35443154e+01 -6.46722999e+00 3 1.07869089e+01 -1.09009897e+01 -3.83607979e+01 4 -1.00684214e+01 -8.02759547e+00 -2.71741552e+00 5 2.17094065e+01 -3.94471945e+01 -1.21998172e+01 6 2.17502758e+01 -8.69403621e+00 -2.25872591e+01 7 2.11649987e+01 -3.11360768e+01 -2.77867362e+00 8 -2.89816993e+01 1.33875594e+01 3.80138952e+00 9 -1.06043266e+01 -5.41137850e+00 -9.73850090e+00 10 1.10800779e+01 1.25176029e+01 -1.41830961e+01 11 -2.26676903e+01 -1.14848269e+01 -3.91920717e+01 12 -1.08837066e+01 1.25844931e+01 6.44309920e+00 13 -4.61752707e+01 -4.99715332e+00 -4.87301878e+01 14 1.29914226e+01 1.75124985e+01 -2.08800052e+01 15 7.00266938e+01 -1.86034789e+01 3.57927780e+01 16 -1.70542561e+01 5.41219889e+01 -9.10538618e+00 17 -2.77454832e+01 -3.19489949e+00 2.67295218e+01 18 -6.91918721e+00 -2.02688061e+01 7.37685163e+00 19 -3.88771070e+01 -3.79617138e+01 2.51001088e+01 20 -9.59336594e+00 -1.26549854e+01 8.16942036e+00 21 2.08075358e+01 -1.65701884e+01 -7.28247936e+00 22 2.35550686e+01 8.06403854e-01 1.49559655e+01 23 8.30584618e+00 -6.43035887e+00 2.95076886e+00 24 2.54419682e+01 3.68366299e+01 1.99354290e+01 25 -1.58232551e+01 -4.69569815e+00 -1.01183717e+01 26 -2.90081030e+01 5.05717767e+01 8.31942640e+00 27 6.52779607e+00 5.46683306e+00 2.19451549e+01 28 -3.88619331e+00 1.87164961e+01 9.45997037e+00 29 2.20161754e+01 -2.94397981e+01 1.87735333e+01 30 2.69928109e+01 1.13537890e+01 -4.35159374e+00 31 1.40177899e+01 4.15059529e+00 1.45239613e+01 32 -3.22042157e+00 1.46672237e+01 3.09171082e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 457.920332034 Forces: 1 1.31068547e+01 -1.16605940e+00 -1.70849223e+01 2 -3.91001736e+01 3.38923377e+01 5.30878496e+01 3 -2.40389224e+00 4.48762973e+01 -7.86966462e+01 4 6.21973247e+01 -7.37693772e-01 -4.84954314e+01 5 4.92048826e+01 -5.85760970e+01 8.43582661e+01 6 -5.52691375e+00 -2.14123066e+01 -5.74161451e+00 7 3.36686443e+00 -5.99368975e+00 1.15618078e+01 8 -3.22930916e+01 2.07707075e+01 5.16692774e+00 9 1.01579127e+01 1.96942061e+01 2.57412600e+01 10 1.36836526e+01 2.85637700e+01 2.25279122e+01 11 -2.13946805e+01 -1.48658630e+01 -3.83978233e+01 12 1.13348667e+01 -2.89439049e+00 1.93534134e+01 13 -5.19785188e+01 -4.19160862e+00 -3.79163032e+01 14 -1.16404239e+01 1.98105183e+01 -1.02491785e+01 15 4.26071654e+01 -3.08338051e+01 4.29756904e+01 16 -2.57598756e+01 2.72596972e+01 -1.27892792e+01 17 -1.98474498e+01 2.71538144e+01 1.66299090e+01 18 -4.27497841e+00 -1.89467130e+01 3.52513788e+00 19 -9.57195095e+01 -1.84384486e+01 -1.76363952e+01 20 -2.36983214e+00 -3.19484852e+01 -4.02859662e+01 21 5.19413023e+01 7.67235302e+01 -3.04936352e+01 22 -4.59505661e+01 -9.45674770e+00 6.46010651e+01 23 3.54897798e+00 4.35236015e+01 9.87010158e+00 24 4.86078588e+01 7.05832444e+01 -5.41572630e+01 25 1.35048766e+01 -5.56935954e+00 -1.71069899e+01 26 -4.80477213e+01 -5.85080695e+01 3.06664456e+01 27 1.79764923e+01 -2.01593324e+01 -2.28575380e+01 28 4.61163873e+01 -9.83061244e+00 2.35059935e+01 29 1.69426531e+01 -3.33518678e+01 1.65607677e+01 30 3.53214298e+00 -1.98527849e+01 -4.03300506e+01 31 -6.87225048e+00 5.99813051e+00 -4.70054982e+00 32 5.34966263e+00 -5.21159203e+01 4.68070386e+01 MIXED STRUCTURE (pbc=False)-- Species = C Si (Configuration in file "config-F-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 31.8945071831 Forces: 1 -2.79659076e+00 -8.84363769e-01 -2.44316628e+00 2 -2.61998649e+00 9.16934379e+00 -1.58714589e+01 3 -1.86086343e+01 -4.06844409e+01 -1.03677730e+01 4 -1.30658817e+01 1.84205801e+00 -5.09264351e+00 5 6.12392227e+00 -2.04940823e+00 -4.92213143e+00 6 6.53681661e+00 -1.66551990e+01 -1.80979005e+01 7 3.51381329e+01 -1.14940867e+01 -2.41101208e+01 8 1.92270149e+01 9.15254642e+00 -3.22718009e+01 9 -1.97192584e+00 -7.24838682e-01 -2.14180435e-01 10 -2.56752154e+00 4.52665409e-01 1.56565605e+00 11 5.59077890e+00 8.79583318e+00 -1.79195002e+00 12 -2.58197173e+00 8.44729339e+00 -5.44332679e+00 13 -8.04871532e+00 4.87449894e+00 -1.46428778e+01 14 -1.90382147e+00 -5.07498058e-01 -6.17371127e-01 15 2.25464443e+01 2.60246908e+01 1.11003958e+01 16 -2.76657113e+00 2.37999058e+00 -5.20546955e+00 17 1.51213818e+00 -1.10951783e+00 3.13570521e+00 18 -3.42327588e+01 6.22738134e+00 4.97386884e+01 19 -5.40132703e+00 -1.48635932e-01 -8.00119283e-01 20 7.12271567e-01 -2.14304001e+00 7.14968500e-01 21 -8.84135099e+00 -2.73246456e+01 2.70713486e+01 22 1.31091589e+01 -3.40422522e+00 4.41417528e+00 23 -2.41823730e+00 8.10742528e-01 -7.57272193e-02 24 1.90415073e+00 -6.32952709e+00 8.89581333e+00 25 -1.93975287e+01 -9.97309815e+00 -4.65544314e+00 26 -1.29610473e+01 3.31413346e+01 -2.05858176e+01 27 -5.62733281e+00 -2.17670220e+01 3.27447015e+01 28 -1.86229116e+00 3.13478302e+00 2.42909277e+00 29 -1.11556903e+01 -1.83640466e+01 -1.23320627e+01 30 2.21113953e+01 2.69222128e+01 -1.50525446e+01 31 3.00972297e+01 -6.22752497e+00 1.61083553e+01 32 -5.78026959e+00 2.84157439e+01 3.66749848e+01 MIXED STRUCTURE (pbc=True)-- Species = C Si (Configuration in file "config-T-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 112.317425411 Forces: 1 -2.99940009e+00 -1.92865333e+00 -5.89204423e+00 2 -2.75441715e+00 5.20126852e+00 -1.13599642e+01 3 -1.25869599e+01 -2.86129272e+01 -1.18442098e+01 4 3.26272873e+00 -5.31012748e+00 -5.99435281e+00 5 6.87447369e+00 -1.60092040e+00 -8.60480587e+00 6 4.11561377e+00 -2.04215653e+01 -1.74147312e+01 7 3.03782943e+01 5.90984949e-01 -3.47891196e+01 8 1.88068719e+01 1.03744350e+01 -3.30117885e+01 9 2.24093960e+01 2.46388518e+00 1.63328562e+01 10 2.39024348e-01 1.72697925e+00 7.03287999e-01 11 2.24417521e+00 8.84464121e+00 -2.16865217e+00 12 5.32522689e+00 -1.40694250e+01 -1.87243541e+01 13 -1.08425596e+01 1.82417709e+00 -1.01282210e+01 14 -2.30745777e+00 7.65706758e+00 1.09341625e+01 15 4.86414596e+00 3.00769623e+01 1.69567271e+01 16 -4.73222240e+00 -7.62789924e+00 -1.21169042e+01 17 -2.45460351e+00 1.16696412e+01 1.27341576e+01 18 -3.67018289e+01 6.89965043e+00 4.97705006e+01 19 -2.88196233e+00 5.03730963e+00 7.86995348e+00 20 3.97490172e-01 -8.67206133e+00 2.44802251e+00 21 -5.14852858e+01 5.88545528e+01 2.93814491e+01 22 2.36013715e+00 -1.04547146e+01 7.13661199e+00 23 2.25315094e+00 6.03103172e+00 9.01328864e-01 24 2.42235979e+00 -4.80688967e+00 8.62256287e+00 25 8.13708121e+00 -1.16996179e+01 -2.03255848e+01 26 -1.51865866e+01 2.11911365e+01 -2.02310474e+01 27 -2.20318430e+00 -2.04481038e+01 2.67611279e+01 28 3.19466236e+00 1.39428112e+01 -6.93865920e-01 29 -1.70607468e+01 -2.12135937e+01 -1.32971130e+01 30 6.30139866e+01 -4.80035073e+01 -8.05426912e+00 31 -1.71744165e+00 -1.42209693e+01 4.75767594e+00 32 -1.43841622e+01 2.67044409e+01 3.93406032e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==13388== Memcheck, a memory error detector ==13388== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==13388== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==13388== Command: python runner2.py Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 ==13388== ==13388== ==13388== HEAP SUMMARY: ==13388== in use at exit: 4,107,467 bytes in 5,848 blocks ==13388== total heap usage: 95,435 allocs, 89,587 frees, 64,878,468 bytes allocated ==13388== ==13388== LEAK SUMMARY: ==13388== definitely lost: 0 bytes in 0 blocks ==13388== indirectly lost: 0 bytes in 0 blocks ==13388== possibly lost: 172,751 bytes in 105 blocks ==13388== still reachable: 3,934,716 bytes in 5,743 blocks ==13388== suppressed: 0 bytes in 0 blocks ==13388== Rerun with --leak-check=full to see details of leaked memory ==13388== ==13388== For counts of detected and suppressed errors, rerun with: -v ==13388== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2423 from 125) ================================================================================ 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.