!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MedCutoff_Cs__MO_999639780744_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 = 537.281014183 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 = 585.243447066 Forces: 1 5.83514112e-01 -1.36659005e+00 -1.61229959e+00 2 6.86858963e-01 3.89352482e+00 -2.18549356e+00 3 1.66425725e+00 -5.10381519e-01 3.31380760e+00 4 6.33461995e-01 6.28373075e+00 1.96806337e+00 5 8.62804966e-01 -2.51239800e-02 -2.03911040e+00 6 -2.44830055e+00 5.27542981e+00 -2.96897370e-02 7 -3.64325871e-01 -2.12611686e+00 -6.93393072e-01 8 -2.05940735e+00 2.65127394e+00 1.39570826e+00 9 -2.33437033e+00 -4.36437411e+00 -9.49138769e-02 10 -1.22009871e-01 9.06846057e-02 -2.05692694e+00 11 -1.90212062e+00 -2.54461197e+00 1.67054104e+00 12 -1.09190779e+00 -2.28045571e+00 2.94821387e+00 13 6.73204840e-01 -3.51748377e+00 -3.94242467e+00 14 -1.34647385e+00 -9.84617829e-01 -1.89205605e+00 15 3.54085999e+00 -1.84167667e+00 1.59192051e+00 16 1.34997537e+00 1.08720712e+00 3.18536511e+00 17 2.58878960e+00 -2.18819617e+00 2.80288613e-01 18 1.00689463e+00 3.85319360e+00 6.60443357e-01 19 9.77700050e-01 2.43356278e-01 4.05783125e-01 20 3.84610932e+00 6.30396155e+00 -1.55299366e+00 21 -1.74522503e+00 -1.05340733e+00 1.60828829e+00 22 -8.67228943e-01 6.39623128e+00 2.05522746e+00 23 -4.34212847e+00 -1.86701439e+00 -1.38629142e+00 24 -1.75539606e-01 3.24544810e+00 -1.66898347e+00 25 -2.27548697e+00 -3.24091635e+00 9.83250153e-02 26 4.29743026e-01 1.33318319e-01 -7.43950899e-01 27 1.19235274e+00 -4.53261086e+00 -1.88543115e+00 28 -1.57448126e+00 -8.38581990e-01 -1.65160417e+00 29 3.57617851e-03 -2.07781144e+00 2.52934360e+00 30 2.13588522e-01 -1.63704771e+00 6.85298711e-01 31 9.45722831e-01 -2.52336973e+00 -8.03472475e-02 32 1.44959212e+00 6.30282643e-02 -8.80708019e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23692== Memcheck, a memory error detector ==23692== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23692== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23692== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cs__MO_999639780744_001 ==23692== ==23692== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23692== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23692== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23692== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23692== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23692== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23692== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23692== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23692== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23692== ==23692== HEAP SUMMARY: ==23692== in use at exit: 4,036,487 bytes in 5,770 blocks ==23692== total heap usage: 82,293 allocs, 76,523 frees, 70,516,588 bytes allocated ==23692== ==23692== LEAK SUMMARY: ==23692== definitely lost: 0 bytes in 0 blocks ==23692== indirectly lost: 0 bytes in 0 blocks ==23692== possibly lost: 162,838 bytes in 96 blocks ==23692== still reachable: 3,873,649 bytes in 5,674 blocks ==23692== suppressed: 0 bytes in 0 blocks ==23692== Rerun with --leak-check=full to see details of leaked memory ==23692== ==23692== For counts of detected and suppressed errors, rerun with: -v ==23692== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2388 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.