!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LowCutoff_Sr__MO_801083489225_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 = 1012.92192022 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 = 1433.77747717 Forces: 1 1.00307342e+01 -1.66291394e+01 -2.00743421e+01 2 -2.40495657e+00 2.16624661e+01 -1.51834289e+01 3 2.30284373e+01 -1.41847650e+01 2.17323171e+01 4 -1.89033940e+00 3.45651482e+01 1.19430413e+01 5 7.73659748e+00 -1.20625411e+01 -6.18264838e+00 6 -1.59210383e+01 3.07240064e+01 -2.64919001e+00 7 -1.49567275e+01 -3.79146459e+00 1.08951839e+01 8 -3.38523338e-01 -2.51728434e+01 8.86315313e-02 9 -3.57452763e+00 -3.31459156e+01 -1.95373049e+01 10 1.70745276e-01 1.34928634e+01 -7.86439504e+00 11 -7.14011436e+00 -7.64389921e+00 8.40591381e+00 12 1.85264720e+01 6.03687055e+00 2.54826265e+01 13 2.37106960e+00 -1.71507417e+01 -1.20962642e+01 14 -1.96489241e+01 1.08747420e+01 -3.26462599e+01 15 1.43955484e+01 -2.50118243e+01 7.07420212e+00 16 -6.89907302e+00 2.16754774e+01 1.50368118e+01 17 1.28833236e+01 -1.79118205e+01 8.15658778e+00 18 1.04204134e+01 1.09969596e+01 1.45660836e+01 19 2.18870396e+00 2.52619789e+00 7.22457410e-01 20 2.30447200e+01 3.79101295e+01 -1.18107253e+01 21 -6.60183665e+00 1.03087038e+01 2.19708159e+00 22 -1.06686018e+01 2.71687711e+01 1.17893008e+01 23 -2.50435873e+01 -2.09069121e+01 -1.08397515e+01 24 -2.32373743e+00 -8.41821625e+00 -1.48712161e+01 25 8.91510177e+00 -1.58181834e+01 1.86340485e+01 26 -1.94205543e+01 1.22860266e+01 -9.84164490e+00 27 -2.28310587e+01 -2.73723156e+01 -9.15034008e+00 28 1.86777969e+00 3.31032887e+00 -1.25124992e+01 29 -8.59005755e-01 -9.06174449e+00 1.54730625e+01 30 -4.10353016e+00 3.95339973e+00 6.50411942e+00 31 1.44971192e+01 -1.83281467e+01 3.64183467e+00 32 1.45493702e+01 2.51183821e+01 2.91670607e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24576== Memcheck, a memory error detector ==24576== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24576== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24576== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Sr__MO_801083489225_001 ==24576== ==24576== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24576== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24576== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24576== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24576== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24576== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24576== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24576== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24576== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24576== ==24576== HEAP SUMMARY: ==24576== in use at exit: 4,037,479 bytes in 5,771 blocks ==24576== total heap usage: 82,022 allocs, 76,251 frees, 48,665,870 bytes allocated ==24576== ==24576== LEAK SUMMARY: ==24576== definitely lost: 0 bytes in 0 blocks ==24576== indirectly lost: 0 bytes in 0 blocks ==24576== possibly lost: 162,838 bytes in 96 blocks ==24576== still reachable: 3,874,641 bytes in 5,675 blocks ==24576== suppressed: 0 bytes in 0 blocks ==24576== Rerun with --leak-check=full to see details of leaked memory ==24576== ==24576== For counts of detected and suppressed errors, rerun with: -v ==24576== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2378 from 148) ================================================================================ 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.