!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_K__MO_202712315930_001 Supported species : K random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 417.839299449 Forces: 1 -1.03057824e+01 -8.38444432e+00 -1.15374457e+01 2 -1.51808261e-01 -2.11556879e+00 -1.53923055e+01 3 -1.42385968e+00 -1.60598791e+01 -8.27639860e-01 4 -1.49993331e+01 2.22116591e+00 -1.65802527e+00 5 3.51415955e+00 -1.32136109e+01 -9.50731059e+00 6 9.30996332e+00 -2.69887153e+00 -1.10147005e+01 7 1.07081609e+01 -1.08688072e+01 -5.04739417e+00 8 3.65324698e+00 -4.50674752e+00 -2.66699223e+00 9 -9.64632536e+00 2.06176195e+00 -1.30653775e+01 10 -2.64087857e+00 1.24396429e+01 -1.12442549e+01 11 -5.47236113e+00 2.84054953e+00 -3.85411925e+00 12 -1.05886822e+01 9.78169499e+00 -1.71688196e+00 13 2.89426112e+00 4.12617887e-01 -1.61774744e+01 14 8.76660246e+00 8.90707862e+00 -7.42354687e+00 15 1.51043038e+01 1.18188023e+00 -2.46199337e+00 16 1.99300282e+00 1.56300509e+01 -2.18870569e+00 17 -1.32625244e+01 -9.62216418e+00 2.72059160e+00 18 -3.87021780e+00 -2.19576694e+00 3.38286150e+00 19 -5.56437947e-01 -1.32783133e+01 1.02766934e+01 20 -1.18568628e+01 3.65659142e-01 1.14713073e+01 21 1.65947440e+00 -1.44578939e+01 4.01704430e+00 22 1.52781862e+01 -8.51852452e-01 4.69254968e+00 23 7.06989744e+00 -5.68002629e+00 8.14733351e+00 24 4.15720728e+00 -2.98496189e+00 1.42357807e+01 25 -1.36977716e+01 3.67728884e+00 2.34471033e+00 26 -4.84447919e+00 1.53735069e+01 2.39725097e+00 27 -4.73417952e+00 6.87015893e-01 1.34359551e+01 28 -8.87337263e+00 7.48137218e+00 7.21400209e+00 29 5.19085855e+00 1.59940578e+00 5.60221278e+00 30 1.20575287e+01 1.03848195e+01 1.77392671e+00 31 1.24067781e+01 7.16816736e-01 1.08588693e+01 32 3.16124503e+00 1.11565804e+01 1.32130785e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 393.57576192 Forces: 1 -1.74833988e-01 -2.50740936e+00 -1.69763480e+00 2 1.83463561e+00 2.75857958e+00 -1.27232414e+00 3 2.77498586e+00 -2.92878407e+00 3.27989778e+00 4 -5.49688503e-01 7.02376118e+00 2.03787861e+00 5 1.68345159e+00 3.97672307e-01 -1.49386083e+00 6 -2.99401294e+00 5.21458607e+00 -1.98754701e+00 7 -2.11373808e+00 -1.23992203e+00 -1.48807405e+00 8 6.91267062e-01 -1.73228630e+00 -5.27900995e-01 9 -3.54731464e+00 -2.14075966e+00 -1.11539722e+00 10 -1.82325303e+00 1.42459201e+00 -2.85775017e-01 11 -2.51409177e+00 -5.56477892e-01 1.65521860e+00 12 1.41773043e+00 -2.07225706e+00 3.12102508e+00 13 1.50565941e+00 -3.52578601e+00 -1.84132770e+00 14 -1.28515453e+00 -3.94200771e-01 -2.42341623e+00 15 3.93821052e+00 -2.87837893e+00 1.70040788e+00 16 4.33128994e-01 1.61907213e+00 5.77742920e-01 17 2.11369129e+00 -3.35267674e+00 1.06479155e+00 18 2.26395779e-01 2.31103153e+00 2.05016542e-01 19 3.21028343e+00 -2.42392722e+00 -4.26335491e-01 20 -1.70909230e+00 7.00149380e+00 -1.55372654e+00 21 -8.48439269e-01 1.08709204e+00 1.77294449e+00 22 -2.07045866e+00 7.08190850e+00 4.19261459e+00 23 -3.76650880e+00 -1.21976312e+00 -1.29472290e+00 24 2.77824960e+00 2.29389799e-01 -1.37652127e+00 25 -1.56921766e+00 -1.74895219e+00 6.53320713e-01 26 -3.67546769e+00 9.34384459e-01 -7.86666392e-01 27 -2.19768598e+00 -3.10122602e+00 -1.84789823e+00 28 -1.58238880e+00 -1.34207361e+00 -1.80595978e+00 29 1.93705963e+00 -1.43695986e+00 2.74098436e+00 30 1.60774036e+00 -1.08199879e+00 4.44276359e-01 31 3.98735997e+00 -4.09614816e+00 3.20485583e-01 32 2.28149712e+00 2.69642439e+00 -5.41516447e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27283== Memcheck, a memory error detector ==27283== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27283== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27283== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_K__MO_202712315930_001 ==27283== ==27283== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27283== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27283== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27283== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27283== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27283== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27283== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27283== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27283== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27283== ==27283== HEAP SUMMARY: ==27283== in use at exit: 4,036,487 bytes in 5,770 blocks ==27283== total heap usage: 84,440 allocs, 78,670 frees, 61,043,911 bytes allocated ==27283== ==27283== LEAK SUMMARY: ==27283== definitely lost: 0 bytes in 0 blocks ==27283== indirectly lost: 0 bytes in 0 blocks ==27283== possibly lost: 162,838 bytes in 96 blocks ==27283== still reachable: 3,873,649 bytes in 5,674 blocks ==27283== suppressed: 0 bytes in 0 blocks ==27283== Rerun with --leak-check=full to see details of leaked memory ==27283== ==27283== For counts of detected and suppressed errors, rerun with: -v ==27283== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2384 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.