!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_000 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 176.27361516 Forces: 1 -2.16002778e+01 -2.63054938e+01 -4.00507690e+01 2 -6.21491962e+00 1.24529258e+01 -2.82561862e+01 3 2.14702703e+01 -3.76959565e+01 1.08947873e+01 4 -3.36300048e+01 3.51182929e+01 2.00269206e+01 5 6.63841904e+00 -2.65570279e+01 -1.46860885e+01 6 1.49208671e+01 1.00944671e+01 -1.70759983e+01 7 1.30627939e+01 -2.60771437e+01 3.95539361e+00 8 -7.97680104e+00 -3.34875892e+01 1.25029775e+00 9 -1.61877215e+01 -2.06015444e+01 -3.39619693e+01 10 -3.66737011e+00 2.89958075e+01 -2.31970694e+01 11 -1.04786254e+01 -2.46865399e+00 1.33442905e+01 12 -2.07480955e+01 2.70206897e+01 1.90237094e+01 13 9.42187244e+00 -7.90203511e+00 -3.56146839e+01 14 1.11699429e+01 1.58465148e+01 -1.45394946e+01 15 4.19516991e+01 -2.22785083e+00 -6.92946966e+00 16 1.69137572e+00 4.18093532e+01 1.37306427e+00 17 -3.01090194e+01 -2.10278065e+01 -5.58737233e+00 18 9.31631305e+00 1.59039987e+01 -4.55228735e+00 19 1.31380832e+01 -3.25294276e+01 2.04273362e+01 20 -2.62138404e+01 1.39242618e+01 1.84848710e+01 21 -1.09017983e-01 -1.36453882e+01 -5.19221331e-02 22 1.95771053e+01 5.38214725e+00 1.19878633e+01 23 4.01332166e+00 -2.89487945e+00 5.37998345e+00 24 1.56002200e+01 5.32966892e+00 1.47064765e+01 25 -4.25145192e+01 -2.67166631e+01 -2.44339280e+01 26 1.53860358e+01 4.48227318e+01 -1.60947982e+01 27 1.76514812e+01 -3.29855523e+01 2.68848570e+01 28 -3.34159611e+01 3.85243202e+01 3.35356105e+01 29 -3.61879846e+00 -9.97861091e+00 2.05475325e+01 30 1.65751861e+01 1.73189186e+01 6.91401059e+00 31 1.52248423e+01 -7.78540399e+00 1.46587169e+01 32 9.67514325e+00 1.83429295e+01 2.16363155e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 431.951760621 Forces: 1 8.58945055e+00 -3.30780784e+01 -2.60945275e+01 2 -1.32710975e+01 1.50480353e+01 5.34853109e+00 3 2.71397546e+01 -1.39243066e+01 2.07667413e+01 4 -6.00411323e+00 4.52256488e+01 2.54981072e+01 5 8.67415561e+00 -2.38675473e+01 -8.17507829e-01 6 -2.11950908e+01 3.79921785e+01 -1.13547042e+01 7 -8.41262710e+00 -1.15159592e+01 1.42075693e+01 8 -1.01480178e+01 -3.27511564e+01 2.26185992e+00 9 -1.34746525e+01 -3.94477082e+01 -1.24427682e+01 10 3.24920353e+00 1.55485131e+01 -1.17324022e+01 11 -8.42780874e+00 -3.69604929e+00 1.85050143e+01 12 2.96564728e+01 8.91310916e+00 4.78098647e+01 13 1.21764676e+01 -1.62165668e+01 -1.21728621e+01 14 -4.14461416e+01 8.44275013e+00 -4.46631736e+01 15 2.47536431e+01 -1.34464432e+01 -1.45831186e+00 16 -1.87929219e-01 2.86894088e+01 2.49272691e+00 17 -9.62236093e+00 -1.46873534e+01 -9.90756688e+00 18 1.26649551e+01 1.86864027e+01 -6.26236741e+00 19 2.03876914e+01 -1.61641379e+01 1.12067026e+01 20 -1.17566964e+01 3.24048643e+01 -2.52327885e+00 21 -2.03189216e+00 4.45862353e+00 -7.58341932e-01 22 -6.27832667e+00 1.97685752e+01 1.36646108e+01 23 -1.93916307e+01 -1.28263330e+01 -8.55553874e+00 24 2.49724664e+01 1.27262001e+01 -2.35991339e+01 25 -2.36692336e+01 -3.87052462e+01 -2.47235284e+01 26 2.05452065e+01 2.33296976e+01 -2.22518918e+01 27 2.28686696e+01 -3.89040760e+01 2.47152548e+00 28 -3.38665956e+01 3.24248219e+01 1.59080340e+01 29 -5.19089687e+00 -1.40340872e+01 1.91960868e+01 30 -4.05713029e+00 1.03036544e+01 7.93709876e+00 31 9.39803251e+00 -1.02255282e+01 9.01877257e+00 32 1.33560722e+01 1.95280939e+01 3.02465961e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 54.22638852 Forces: 1 -4.14290437e+00 -2.98919725e+00 -3.01980632e+00 2 -1.95815007e+00 -3.95802792e-01 -1.01672924e+01 3 1.18575296e+01 -1.25167797e+01 -4.15226581e+00 4 -1.83974494e+01 -9.41024854e-02 -8.48278584e+00 5 -3.28685959e+00 -1.45421221e+01 -1.36237774e+01 6 1.50150225e+01 8.73120115e-01 -1.00977480e+01 7 4.31926299e+00 -7.21231574e+00 4.81746127e-01 8 -2.56462597e+00 -8.25769834e+00 7.50250637e+00 9 -1.06760852e+01 -5.16029574e+00 -4.85240626e+00 10 8.64109132e+00 1.08354889e+01 -5.36139314e+00 11 -1.96508368e+00 7.51032774e+00 -8.43371206e+00 12 -8.55651340e+00 4.63013969e+00 -4.52822361e+00 13 -5.48251825e+00 3.37721059e+00 -1.93684148e+01 14 6.13610188e+00 4.37684550e+00 -4.59170240e+00 15 1.47774477e+01 4.99911386e+00 -2.73990520e-02 16 -6.79987118e+00 1.52471465e+01 -1.07785607e+01 17 -1.20981371e+01 -1.82204238e+01 8.46545156e+00 18 7.95968611e+00 -7.99715936e+00 8.60005409e+00 19 -4.43647423e-01 -3.75188943e+00 3.46976928e+00 20 -6.54855038e+00 -1.77260968e+00 8.13504035e+00 21 -2.97822460e+00 -7.28132351e+00 -7.36863359e+00 22 9.79577436e+00 -3.17799924e+00 4.63874725e+00 23 9.21547388e+00 -3.98313559e+00 7.95526964e+00 24 -1.57800167e+00 -8.90505128e-01 1.02719318e+01 25 -2.38412498e+01 1.81443726e+01 4.13451683e+00 26 2.12179642e+00 8.60412650e+00 2.03978602e+00 27 -4.42818247e+00 -2.18233013e+00 9.39264542e+00 28 -8.49095665e+00 5.07332008e+00 2.98486296e+00 29 7.84375784e+00 1.34727435e+00 7.86987553e+00 30 9.76341531e+00 6.90693920e+00 9.17585096e+00 31 1.11001405e+01 1.29083384e+00 9.12458370e+00 32 5.69051068e+00 7.20943050e+00 1.06114835e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 247.462153489 Forces: 1 1.52137877e+01 8.99131810e+00 -2.67391470e+01 2 1.54241085e+00 5.01522214e-01 -3.37331232e-01 3 2.21396667e+01 3.05851789e+00 -2.55793153e+00 4 -6.27903894e+00 2.03425999e+00 -9.54861933e+00 5 -3.13021532e+00 -1.59933315e+01 4.42049398e+00 6 1.24898788e+01 -7.19020929e-02 -4.69192958e+00 7 -1.59304298e+01 6.08157807e+00 9.82275457e+00 8 -2.96160621e+00 -7.53401772e+00 1.01302596e+01 9 4.24706720e+00 -9.79540285e+00 -2.41557969e+00 10 1.25363152e+01 1.42196714e+01 2.03850666e+01 11 -1.43207457e+00 7.31340063e+00 -8.28936339e+00 12 8.08994494e-01 -2.14260567e+01 -1.41978857e+01 13 -1.85143810e+01 4.80331774e+00 -2.07917901e+00 14 -7.39147174e+00 1.33958984e+00 -4.27816320e+00 15 4.71140043e+00 -2.23652400e+00 6.39980696e+00 16 -7.21780226e+00 9.99022546e+00 -1.43971005e+01 17 -1.92678818e+01 1.44295305e+00 1.79859360e+01 18 9.72150351e+00 6.29258800e-01 8.61590564e+00 19 7.12252194e+00 2.45431233e+00 -5.50251679e+00 20 -1.58448182e+00 -9.48681871e+00 1.04031741e+00 21 -3.26071721e+00 5.35564567e+00 -1.48116575e+01 22 -8.31055903e+00 -1.94631199e+00 6.09807784e+00 23 3.09875293e+00 8.08741447e+00 9.61541559e+00 24 -8.74037132e+00 8.73252162e+00 -2.87898373e+00 25 -1.35235827e+01 2.20108061e+01 8.84590826e+00 26 9.68054373e+00 -1.21825034e+01 -5.04251191e+00 27 -3.44171849e+00 -1.32775512e+01 -3.94418961e+00 28 -1.55107749e+01 6.38974571e+00 -3.98913612e-01 29 5.14990960e+00 2.28336412e-01 1.58906762e+00 30 6.73432595e+00 -1.09426845e+01 1.26284351e+01 31 1.23448359e+01 -4.50155833e+00 -7.67788558e+00 32 8.95519218e+00 -4.26973252e+00 1.22114438e+01 MIXED STRUCTURE (pbc=False)-- Species = As Ga (Configuration in file "config-F-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 525.424049612 Forces: 1 -6.12926969e+00 -7.52492462e+00 -1.02936654e+01 2 -2.37926424e+01 -2.54822985e+01 -4.50206575e+01 3 -3.06939381e+01 -5.45633098e+01 -2.37375158e+01 4 -7.20040347e+01 -7.74622292e+01 -5.81297593e+01 5 -3.39227633e+01 -5.66106399e+01 -4.89719152e+01 6 5.62172923e+01 4.01339821e+01 -4.24569185e+01 7 6.29318595e+01 -6.44070638e+01 2.49621236e+01 8 1.29028867e+01 -1.03078189e+01 -1.09273189e+01 9 -4.21387389e+01 -9.87112561e+00 -5.62553534e+01 10 -1.31305560e+01 1.93351976e+01 -1.97203223e+01 11 2.46761567e-01 2.99200928e+01 -8.92655713e+00 12 -1.46379031e+01 5.82122297e+01 1.26399392e-01 13 7.85661966e+00 3.15369375e+01 -6.25420487e+01 14 1.90539886e+01 2.59630423e+01 -3.30102913e+01 15 4.83175726e+01 -1.20669330e+01 -2.19089947e+01 16 -4.40897172e+00 4.00836802e+01 -2.40347675e+01 17 -3.95481654e+01 -4.92971377e+01 -9.24079541e+00 18 5.55191163e+01 -1.17908716e+01 -2.16033932e+01 19 1.02474872e+01 -5.73973619e+01 4.31043325e+01 20 -8.11691340e+01 -7.51807167e+00 1.00124151e+02 21 9.64338327e+00 -6.20809263e+01 2.55310270e+01 22 6.45923576e+01 5.89820988e+00 2.45109819e+01 23 1.79763562e+01 -1.98610624e+01 1.99672753e+01 24 8.93884417e+00 6.30853791e+00 2.98945266e+01 25 -5.75460594e+01 9.57435993e+01 4.72150959e+01 26 -2.31250784e+01 3.44410354e+01 1.35176978e+01 27 9.98919959e+00 1.10058327e+01 3.29720444e+01 28 -1.59546308e+01 1.56133153e+01 1.00465678e+01 29 2.09488016e+01 6.07999532e+01 4.50367004e+01 30 3.20046555e+01 3.20259170e+01 3.83101358e+01 31 1.06500027e+01 1.03845549e+01 1.73248046e+01 32 1.01647010e+01 8.83565716e+00 2.41364095e+01 MIXED STRUCTURE (pbc=True)-- Species = As Ga (Configuration in file "config-T-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1203.34993012 Forces: 1 4.76163813e+01 3.72917591e+01 -3.88692133e+01 2 -1.28054186e+01 -2.82383271e+01 -1.34673556e+01 3 -3.87984598e+01 -2.40845244e+01 -3.27320217e+01 4 -1.44480259e+01 -6.44136791e+01 -4.99368768e+01 5 -6.87895001e+01 -2.90512084e+01 1.17825609e+01 6 3.21394363e+01 6.50602375e+01 -2.23236829e+01 7 3.41823092e+01 -4.58122405e+01 5.17609449e+01 8 8.81515017e-03 -1.64964531e+01 4.81839316e+00 9 4.20091829e+00 1.12147165e+01 -4.66887707e+01 10 -2.97025488e+01 1.67341750e+01 9.85132891e-01 11 1.32145508e+01 2.64299953e+01 -4.54163555e+00 12 3.01155147e+01 -1.03349568e+01 -2.46938150e+00 13 -8.28492790e+00 2.76317579e+01 -2.05360591e+01 14 3.05416046e+01 2.68154540e+01 1.32092482e+01 15 -3.89830832e+01 -4.38280232e+01 -9.22959918e+00 16 -1.27826604e+00 -9.22253846e+00 -2.73236392e+01 17 -2.51061058e+01 -3.05439720e+01 1.13457556e+01 18 7.13741039e+01 -2.22843532e+00 -2.38504430e+01 19 1.21357036e+00 -3.98613843e+01 3.91189398e+01 20 -5.79255649e+01 -8.53247008e+00 7.31707179e+01 21 4.34557068e+00 -2.01995384e+01 4.15662459e+01 22 1.91509492e+01 9.66340167e+00 2.20387295e+01 23 4.00781035e+01 -2.58017835e+01 -5.52990693e+01 24 -2.74469108e+01 -3.56294413e+00 -3.39990635e+01 25 -9.93906434e+00 8.72270949e+01 5.94467483e+01 26 -2.74271603e+01 -1.23467206e+01 2.04994908e+01 27 1.38342385e+01 1.33022086e+01 -1.54141739e+00 28 1.97929008e+00 1.17632464e+01 2.60854061e-01 29 1.94200155e+01 6.19132257e+01 4.19155634e+01 30 7.07316971e+00 2.07747662e+01 4.27952895e+01 31 -1.41538389e+00 -1.63450402e+00 -2.75265159e+01 32 -8.13812138e+00 3.71664662e-01 -2.43798704e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23995== Memcheck, a memory error detector ==23995== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23995== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23995== Command: python runner2.py Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_000 ==23995== ==23995== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23995== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23995== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23995== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23995== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23995== ==23995== HEAP SUMMARY: ==23995== in use at exit: 4,039,945 bytes in 5,784 blocks ==23995== total heap usage: 149,014 allocs, 143,230 frees, 59,359,125 bytes allocated ==23995== ==23995== LEAK SUMMARY: ==23995== definitely lost: 0 bytes in 0 blocks ==23995== indirectly lost: 0 bytes in 0 blocks ==23995== possibly lost: 162,822 bytes in 96 blocks ==23995== still reachable: 3,877,123 bytes in 5,688 blocks ==23995== suppressed: 0 bytes in 0 blocks ==23995== Rerun with --leak-check=full to see details of leaked memory ==23995== ==23995== For counts of detected and suppressed errors, rerun with: -v ==23995== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2417 from 155) ================================================================================ 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.