!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ag__MO_111986436268_001 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 318.886246145 Forces: 1 -2.41015880e+01 -1.95791909e+01 -2.84402736e+01 2 -2.94246004e+00 2.15135784e+01 -3.96052227e+01 3 1.17766426e+00 -3.83261180e+01 1.92656236e+01 4 -3.31310514e+01 1.73246654e+01 5.60594467e+00 5 3.57859262e+01 -3.47237940e+01 -2.80141149e+01 6 1.08340712e+01 -7.04216570e+00 -1.60663108e+01 7 2.32808428e+01 -6.69529110e+01 -5.57642525e+01 8 -1.44730565e+01 1.22208428e+01 -8.20661034e+00 9 -3.31719632e+01 -1.47017620e+01 -4.70730116e+01 10 -1.08938041e+01 5.07434558e+01 -3.51023509e+01 11 4.26425975e+00 -1.24220193e+01 1.77293711e+01 12 -2.21483349e+01 2.57411025e+01 1.02084219e+01 13 1.72774791e+01 -2.34609231e+01 -4.23939105e+01 14 1.25444801e+01 1.20042120e+01 -7.22907842e+00 15 3.80752445e+01 6.59968864e+00 2.51103800e+00 16 2.83926267e+01 4.67047003e+01 -2.35915801e+00 17 -3.15718058e+01 -1.82265862e+01 8.32810685e+00 18 -6.61028539e-01 1.38859538e+01 1.88062757e+01 19 2.56383604e+00 -2.10192768e+01 1.90670056e+01 20 -1.38865194e+01 7.92059852e+00 1.00202341e+01 21 -1.57012222e+01 -3.21799647e+01 1.15750520e+01 22 4.36634250e+01 4.31869979e+01 4.25003923e+01 23 1.58686813e+01 -1.09076707e+01 1.30196698e+01 24 -7.66626040e+00 9.77869970e+00 1.79754946e+01 25 -3.41641672e+01 -9.00434066e+00 1.49927790e+01 26 -2.53777317e+01 4.65586572e+01 1.32599729e+01 27 1.05010623e+01 -3.03454587e+01 1.97559887e+01 28 -2.53972375e+01 2.40424627e+01 6.91961064e+00 29 1.03924430e+00 -3.64932124e+01 1.23831166e+01 30 2.23370963e+01 2.59211199e+01 -6.34756339e+00 31 2.26016917e+01 -1.47574715e+01 2.36649922e+01 32 5.08059941e+00 2.59961301e+01 2.90127674e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 412.425406271 Forces: 1 7.88193042e+00 -2.33876744e+01 4.40668388e+00 2 -9.65878611e+00 2.18391106e+01 -2.05758154e+01 3 -2.89689954e+00 -9.85028640e+00 1.95082463e+01 4 7.40985148e-01 1.95094177e+01 -1.21212199e+00 5 5.70961726e+01 2.73137023e+01 -1.03631963e+01 6 -1.70454570e+01 1.72767537e+01 1.79875125e+01 7 -1.40848218e-01 -5.90067388e+01 -5.80754575e+01 8 -1.37666905e+01 1.11445955e+01 -8.59618485e+00 9 -4.12293541e+01 -2.44400203e+01 1.65695765e+01 10 -4.35261738e+01 -4.64231690e+00 -7.58935665e+00 11 3.31432847e+00 -1.18271063e+01 1.78125053e+01 12 6.22173769e+00 5.17440326e+00 2.97623177e+01 13 2.06881099e+01 -3.24253445e+01 -1.07870233e+01 14 -2.67680649e+01 3.08762804e-01 -1.47027481e+01 15 2.35540682e+01 6.64312500e+00 2.16352758e+00 16 3.26134186e+01 2.51692284e+01 1.75162387e+00 17 1.25559042e+01 -2.67494032e+01 1.12777250e+01 18 -9.51579976e-01 1.31767027e+01 1.97090647e+01 19 3.46610272e+00 2.54038833e+00 6.60574080e+00 20 3.53730290e+01 3.95451498e+01 -2.05896378e+01 21 -1.37387302e+01 -7.89049314e+00 1.30735154e+01 22 -7.40196410e-01 6.15560122e+01 4.81041617e+01 23 -2.73294024e+01 -2.89647833e+01 -7.51734311e+00 24 -8.29403944e+00 9.33598513e+00 -1.44690340e+01 25 -2.53908206e+01 -8.67720494e+00 1.47896451e+01 26 -2.55851335e+01 2.09537887e+01 1.22151894e+01 27 2.36594562e+01 -4.13453567e+01 -3.44860666e+01 28 -1.73180680e+01 1.91465805e+01 -1.44404647e+01 29 1.95858689e+00 -3.67455440e+01 1.30586917e+01 30 7.11108139e+00 3.98320697e+00 -1.15771955e+01 31 1.60166478e+01 -8.80272940e+00 7.07174175e+00 32 2.21286855e+01 2.01380886e+01 -2.08858234e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28655== Memcheck, a memory error detector ==28655== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28655== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28655== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ag__MO_111986436268_001 ==28655== ==28655== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28655== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28655== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28655== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28655== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28655== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28655== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28655== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28655== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28655== ==28655== HEAP SUMMARY: ==28655== in use at exit: 4,038,471 bytes in 5,772 blocks ==28655== total heap usage: 85,304 allocs, 79,532 frees, 47,945,951 bytes allocated ==28655== ==28655== LEAK SUMMARY: ==28655== definitely lost: 0 bytes in 0 blocks ==28655== indirectly lost: 0 bytes in 0 blocks ==28655== possibly lost: 162,838 bytes in 96 blocks ==28655== still reachable: 3,875,633 bytes in 5,676 blocks ==28655== suppressed: 0 bytes in 0 blocks ==28655== Rerun with --leak-check=full to see details of leaked memory ==28655== ==28655== For counts of detected and suppressed errors, rerun with: -v ==28655== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 from 154) ================================================================================ 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.