!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Sr__MO_497591319122_001 Supported species : Sr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1012.2305889 Forces: 1 -3.79288418e+01 -3.15664825e+01 -4.71709349e+01 2 -4.60937117e+00 1.05713803e+01 -5.03306725e+01 3 1.20138615e+01 -6.16608350e+01 8.09642500e+00 4 -5.30664086e+01 2.16351024e+01 3.51403067e+00 5 1.33906371e+01 -4.12047635e+01 -3.15791006e+01 6 3.43715338e+01 2.48979864e+00 -3.76694512e+01 7 2.85865893e+01 -4.26264208e+01 -2.94305921e+00 8 9.54888752e+00 -2.74366991e+01 -5.03846672e+00 9 -3.33195825e+01 -1.15656625e+01 -5.05630203e+01 10 -6.11077156e+00 4.85129220e+01 -3.65580541e+01 11 -1.35472610e+01 -1.80670234e+00 -2.07591020e+00 12 -3.76911121e+01 4.44363386e+01 6.88445091e+00 13 3.55895566e+00 -8.99274222e+00 -6.71158701e+01 14 3.47432573e+01 3.72358296e+01 -3.16272019e+01 15 5.74546796e+01 -1.06813461e+01 -2.11298957e+00 16 1.02706499e+00 5.77103254e+01 6.54249782e+00 17 -3.83693421e+01 -3.24677014e+01 1.17578415e+01 18 -2.62695976e-01 1.99505879e+00 1.79367916e+01 19 -5.15605185e-01 -2.94997500e+01 3.31985606e+01 20 -2.44824929e+01 5.57125463e+00 2.76811300e+01 21 -4.03090724e-01 -3.82773646e+01 5.44450070e+00 22 4.54396179e+01 4.83743736e+00 1.19312558e+01 23 2.11026617e+01 -1.56372652e+01 2.53748979e+01 24 3.66873028e+00 -1.31119226e+01 3.81176227e+01 25 -3.76746385e+01 3.35794564e-01 1.94162068e+01 26 -1.96914775e+01 5.51387287e+01 -3.64745959e+00 27 -2.63727046e+01 -1.47437190e+01 3.89042514e+01 28 -2.71201751e+01 1.95464145e+01 1.67300107e+01 29 3.40239109e+00 -2.84874073e+00 1.99817651e+01 30 3.50132750e+01 3.36985146e+01 2.63957748e+00 31 4.37219915e+01 -4.47480349e+00 3.12421166e+01 32 1.41214371e+01 4.48880210e+01 4.30382577e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1398.39832126 Forces: 1 1.00326469e+01 -1.66307203e+01 -2.00765499e+01 2 -2.40948060e+00 2.16630461e+01 -1.51884237e+01 3 2.30379259e+01 -1.41822254e+01 2.17321575e+01 4 -1.89430286e+00 3.45665409e+01 1.19456124e+01 5 7.74126378e+00 -1.20634634e+01 -6.18621637e+00 6 -1.59191755e+01 3.07159958e+01 -2.64796560e+00 7 -1.49565738e+01 -3.79309210e+00 1.08955598e+01 8 -3.39479249e-01 -2.51763976e+01 9.04054750e-02 9 -3.57998417e+00 -3.31493377e+01 -1.95455575e+01 10 1.70148639e-01 1.34928363e+01 -7.86637148e+00 11 -7.14831717e+00 -7.64176540e+00 8.40186573e+00 12 1.85281222e+01 6.03286597e+00 2.54814160e+01 13 2.37346871e+00 -1.71461094e+01 -1.20912996e+01 14 -1.96537377e+01 1.08791362e+01 -3.26480677e+01 15 1.43969809e+01 -2.50125748e+01 7.07659721e+00 16 -6.90343246e+00 2.16816004e+01 1.50421306e+01 17 1.28813814e+01 -1.79163189e+01 8.15453158e+00 18 1.04217976e+01 1.09928885e+01 1.45714255e+01 19 2.19217903e+00 2.52571536e+00 7.27942775e-01 20 2.30475858e+01 3.79121407e+01 -1.18099305e+01 21 -6.60431721e+00 1.03132721e+01 2.19288186e+00 22 -1.06695882e+01 2.71730431e+01 1.17895291e+01 23 -2.50509207e+01 -2.09050317e+01 -1.08398256e+01 24 -2.32036581e+00 -8.41781066e+00 -1.48743105e+01 25 8.91241857e+00 -1.58209244e+01 1.86356357e+01 26 -1.94226936e+01 1.22859114e+01 -9.84123737e+00 27 -2.28286267e+01 -2.73716135e+01 -9.15404671e+00 28 1.86826528e+00 3.30821002e+00 -1.25105938e+01 29 -8.58421019e-01 -9.05999770e+00 1.54701556e+01 30 -4.10224239e+00 3.95187163e+00 6.50847110e+00 31 1.45054185e+01 -1.83268565e+01 3.64155865e+00 32 1.45520558e+01 2.51191650e+01 2.92251989e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19132== Memcheck, a memory error detector ==19132== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==19132== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==19132== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Sr__MO_497591319122_001 ==19132== ==19132== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==19132== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==19132== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==19132== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==19132== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==19132== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==19132== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==19132== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==19132== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==19132== ==19132== HEAP SUMMARY: ==19132== in use at exit: 4,041,994 bytes in 5,776 blocks ==19132== total heap usage: 57,428 allocs, 51,652 frees, 52,933,799 bytes allocated ==19132== ==19132== LEAK SUMMARY: ==19132== definitely lost: 0 bytes in 0 blocks ==19132== indirectly lost: 0 bytes in 0 blocks ==19132== possibly lost: 162,838 bytes in 96 blocks ==19132== still reachable: 3,879,156 bytes in 5,680 blocks ==19132== suppressed: 0 bytes in 0 blocks ==19132== Rerun with --leak-check=full to see details of leaked memory ==19132== ==19132== For counts of detected and suppressed errors, rerun with: -v ==19132== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2388 from 158) ================================================================================ 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.