!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cs__MO_187111446479_001 Supported species : Cs random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 537.260992875 Forces: 1 -1.09590960e+01 -8.58163416e+00 -1.15475246e+01 2 -1.94220101e+00 -3.04309988e+00 -1.63280920e+01 3 -3.98408444e+00 -1.63519095e+01 -1.93379473e+00 4 -1.57064219e+01 5.71863258e-01 -2.66800540e+00 5 3.24915018e+00 -1.49468544e+01 -1.13498293e+01 6 1.08797077e+01 -3.13104769e+00 -1.30191627e+01 7 1.33052100e+01 -1.30191587e+01 -5.06606080e+00 8 3.63339706e+00 -2.82101288e+00 -2.73116154e+00 9 -1.05121833e+01 1.41728500e+00 -1.42605748e+01 10 -3.56423581e+00 1.43776133e+01 -1.18767252e+01 11 -5.22445458e+00 1.39684381e+00 -3.33199796e+00 12 -1.35941236e+01 1.03343720e+01 -2.32024665e+00 13 4.23046515e+00 1.84964370e+00 -1.74110654e+01 14 9.53950398e+00 9.00350928e+00 -8.66650041e+00 15 1.62515401e+01 3.26218863e+00 -2.96883807e+00 16 3.29736030e+00 1.69875831e+01 -2.21972785e+00 17 -1.34229805e+01 -9.57336817e+00 2.91124810e+00 18 -4.01760507e+00 -4.02028909e+00 4.58095892e+00 19 -2.73408730e+00 -1.30572666e+01 1.14463457e+01 20 -1.06375889e+01 -1.38825763e+00 1.09222472e+01 21 3.50141516e+00 -1.58970533e+01 5.02018185e+00 22 1.69328485e+01 -2.38560511e+00 4.29356124e+00 23 9.86965175e+00 -6.02208520e+00 1.06307927e+01 24 2.06132409e+00 -1.83208896e+00 1.54701922e+01 25 -1.43816455e+01 2.66670868e+00 2.40319705e+00 26 -3.15845865e+00 1.63782758e+01 3.49286878e+00 27 -4.07750466e+00 1.04537831e+00 1.44036894e+01 28 -1.03956974e+01 7.99832984e+00 7.77530151e+00 29 4.20223745e+00 3.50219432e+00 6.25982100e+00 30 1.22745325e+01 1.18745203e+01 3.10334484e+00 31 1.17938947e+01 2.50121826e+00 1.18963062e+01 32 3.29012995e+00 1.09032036e+01 1.30892507e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 576.7214931 Forces: 1 5.83777708e-01 -1.36686940e+00 -1.61240075e+00 2 6.87003543e-01 3.89348065e+00 -2.18562448e+00 3 1.66411891e+00 -5.10447213e-01 3.31381732e+00 4 6.33027763e-01 6.28374382e+00 1.96816052e+00 5 8.62813227e-01 -2.51735960e-02 -2.03888195e+00 6 -2.44822529e+00 5.27548585e+00 -2.94802743e-02 7 -3.64343777e-01 -2.12616968e+00 -6.93536976e-01 8 -2.05966863e+00 2.65129225e+00 1.39565422e+00 9 -2.33427736e+00 -4.36457357e+00 -9.46463269e-02 10 -1.22048095e-01 9.07305907e-02 -2.05691226e+00 11 -1.90191625e+00 -2.54451178e+00 1.67044667e+00 12 -1.09193308e+00 -2.28051784e+00 2.94810183e+00 13 6.72993792e-01 -3.51740015e+00 -3.94247545e+00 14 -1.34620133e+00 -9.84776466e-01 -1.89192842e+00 15 3.54059129e+00 -1.84162606e+00 1.59208264e+00 16 1.34994598e+00 1.08728445e+00 3.18547355e+00 17 2.58893265e+00 -2.18829945e+00 2.80169917e-01 18 1.00693587e+00 3.85314112e+00 6.60015519e-01 19 9.77652573e-01 2.43398516e-01 4.05759656e-01 20 3.84617817e+00 6.30412407e+00 -1.55302285e+00 21 -1.74499798e+00 -1.05321600e+00 1.60819115e+00 22 -8.67043062e-01 6.39622263e+00 2.05527695e+00 23 -4.34207072e+00 -1.86674297e+00 -1.38625746e+00 24 -1.75643251e-01 3.24552450e+00 -1.66925640e+00 25 -2.27556363e+00 -3.24094551e+00 9.84141712e-02 26 4.29772193e-01 1.33494296e-01 -7.43989238e-01 27 1.19233192e+00 -4.53267720e+00 -1.88549824e+00 28 -1.57438178e+00 -8.38523699e-01 -1.65143351e+00 29 3.52237633e-03 -2.07757715e+00 2.52943937e+00 30 2.13678663e-01 -1.63706727e+00 6.85374525e-01 31 9.45413057e-01 -2.52366521e+00 -8.02321801e-02 32 1.44962455e+00 6.28574438e-02 -8.80801222e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27445== Memcheck, a memory error detector ==27445== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27445== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27445== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cs__MO_187111446479_001 ==27445== ==27445== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27445== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27445== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27445== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27445== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27445== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27445== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27445== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27445== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27445== ==27445== HEAP SUMMARY: ==27445== in use at exit: 4,036,487 bytes in 5,770 blocks ==27445== total heap usage: 84,463 allocs, 78,693 frees, 93,229,018 bytes allocated ==27445== ==27445== LEAK SUMMARY: ==27445== definitely lost: 0 bytes in 0 blocks ==27445== indirectly lost: 0 bytes in 0 blocks ==27445== possibly lost: 162,838 bytes in 96 blocks ==27445== still reachable: 3,873,649 bytes in 5,674 blocks ==27445== suppressed: 0 bytes in 0 blocks ==27445== Rerun with --leak-check=full to see details of leaked memory ==27445== ==27445== For counts of detected and suppressed errors, rerun with: -v ==27445== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2375 from 147) ================================================================================ 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.