!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_K__MO_836927321152_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 = 417.815086998 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 = 387.524711579 Forces: 1 -1.74944733e-01 -2.50760450e+00 -1.69754441e+00 2 1.83450208e+00 2.75878644e+00 -1.27235106e+00 3 2.77509744e+00 -2.92864817e+00 3.27990268e+00 4 -5.49553271e-01 7.02375137e+00 2.03816689e+00 5 1.68354087e+00 3.97822140e-01 -1.49403221e+00 6 -2.99393846e+00 5.21452144e+00 -1.98764455e+00 7 -2.11342613e+00 -1.24013679e+00 -1.48803714e+00 8 6.91356757e-01 -1.73232642e+00 -5.27977511e-01 9 -3.54736582e+00 -2.14070731e+00 -1.11521311e+00 10 -1.82318077e+00 1.42443838e+00 -2.85806926e-01 11 -2.51415764e+00 -5.56583837e-01 1.65551990e+00 12 1.41757537e+00 -2.07240530e+00 3.12125553e+00 13 1.50581334e+00 -3.52580101e+00 -1.84145757e+00 14 -1.28521905e+00 -3.94282793e-01 -2.42371343e+00 15 3.93819626e+00 -2.87827920e+00 1.70037183e+00 16 4.33116682e-01 1.61918187e+00 5.77811476e-01 17 2.11340681e+00 -3.35256068e+00 1.06490062e+00 18 2.26453975e-01 2.31117745e+00 2.05156601e-01 19 3.21015089e+00 -2.42402517e+00 -4.26650665e-01 20 -1.70921155e+00 7.00154172e+00 -1.55368618e+00 21 -8.48168315e-01 1.08704893e+00 1.77303643e+00 22 -2.07019607e+00 7.08216635e+00 4.19269015e+00 23 -3.76645499e+00 -1.21997929e+00 -1.29511538e+00 24 2.77809637e+00 2.29594249e-01 -1.37655139e+00 25 -1.56907630e+00 -1.74863794e+00 6.53374086e-01 26 -3.67561023e+00 9.34216588e-01 -7.86663950e-01 27 -2.19782314e+00 -3.10118117e+00 -1.84811472e+00 28 -1.58246947e+00 -1.34217271e+00 -1.80582938e+00 29 1.93705469e+00 -1.43691325e+00 2.74116902e+00 30 1.60787834e+00 -1.08213910e+00 4.44451736e-01 31 3.98707698e+00 -4.09601775e+00 3.20478924e-01 32 2.28147908e+00 2.69615545e+00 -5.41896289e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23893== Memcheck, a memory error detector ==23893== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23893== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23893== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_K__MO_836927321152_001 ==23893== ==23893== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23893== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23893== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23893== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23893== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23893== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23893== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23893== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23893== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23893== ==23893== HEAP SUMMARY: ==23893== in use at exit: 4,036,487 bytes in 5,770 blocks ==23893== total heap usage: 82,294 allocs, 76,524 frees, 73,773,205 bytes allocated ==23893== ==23893== LEAK SUMMARY: ==23893== definitely lost: 0 bytes in 0 blocks ==23893== indirectly lost: 0 bytes in 0 blocks ==23893== possibly lost: 162,838 bytes in 96 blocks ==23893== still reachable: 3,873,649 bytes in 5,674 blocks ==23893== suppressed: 0 bytes in 0 blocks ==23893== Rerun with --leak-check=full to see details of leaked memory ==23893== ==23893== For counts of detected and suppressed errors, rerun with: -v ==23893== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 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.