!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ni__MO_381861218831_001 Supported species : Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 69.9253416419 Forces: 1 -1.07962113e+01 -9.15009923e+00 -1.34431037e+01 2 -1.53786554e+00 1.29785738e+01 -1.75402205e+01 3 2.06622731e+00 -1.41491414e+01 1.41401171e+01 4 -1.27687613e+01 9.55424750e+00 4.61042858e+00 5 1.93018047e+01 -1.63815336e+01 -1.28873735e+01 6 3.38855689e+00 -3.01732631e+00 -5.90559509e+00 7 1.00247929e+01 -3.55076860e+01 -3.12156401e+01 8 -1.59179945e+01 7.23840456e+00 7.28453318e-01 9 -1.59715503e+01 -9.02645041e+00 -2.30047567e+01 10 -5.90914990e+00 2.50908126e+01 -1.67044211e+01 11 3.69867439e+00 -8.98894696e+00 1.24971821e+01 12 -9.01786317e+00 1.17422181e+01 6.18910669e+00 13 8.65487611e+00 -1.35323562e+01 -1.95737009e+01 14 4.54300302e+00 4.56618995e+00 -2.32954952e+00 15 1.75021515e+01 3.09071196e+00 2.06415317e+00 16 1.52624139e+01 2.21651294e+01 -1.17586213e+00 17 -1.59907639e+01 -9.27615871e+00 2.24221348e+00 18 8.57438336e+00 1.30879539e+01 -6.53424379e+00 19 2.03814364e+00 -1.55059281e+01 1.25041546e+01 20 -7.63366121e+00 4.57000823e+00 5.37265154e+00 21 -1.03417872e+01 -1.29405634e+01 4.84158012e+00 22 2.07394427e+01 2.54803458e+01 2.41814124e+01 23 6.72001807e+00 -4.28740070e+00 5.08450883e+00 24 -3.11336370e+00 5.69116529e+00 7.28667982e+00 25 -1.57244884e+01 -4.85169075e+00 6.34639354e+00 26 -1.34961383e+01 2.20364989e+01 6.80432608e+00 27 6.79737057e+00 -1.55518531e+01 8.59881703e+00 28 -1.20263748e+01 1.16442178e+01 2.03059422e+00 29 -5.31880461e-01 -2.18874862e+01 5.66652167e+00 30 9.31998935e+00 1.16993089e+01 -4.15819806e+00 31 9.88924234e+00 -8.50964551e+00 1.04317190e+01 32 2.25676329e+00 1.19284800e+01 1.28516517e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17.3210902178 Forces: 1 4.76819339e+00 -1.31626187e+01 2.62906555e+00 2 -5.74381374e+00 1.22891411e+01 -1.01531479e+01 3 -6.68539131e-01 -2.36652238e+00 1.34858040e+01 4 2.11432304e+00 1.01441689e+01 1.86086829e-01 5 3.20405820e+01 1.57933148e+01 -5.43071097e+00 6 -9.51836774e+00 9.22764200e+00 1.03710426e+01 7 8.14295076e-02 -3.37196890e+01 -3.32807654e+01 8 -1.46885332e+01 5.74684906e+00 -2.37894987e-01 9 -2.24670929e+01 -1.32443412e+01 1.00719129e+01 10 -2.55041828e+01 -3.90621241e+00 -4.01360106e+00 11 2.52802606e+00 -7.90060380e+00 1.13125031e+01 12 4.53138169e+00 3.18867919e+00 1.67306519e+01 13 1.07689663e+01 -1.78463399e+01 -5.53340313e+00 14 -1.52034970e+01 2.65009164e-01 -8.47343547e+00 15 1.26339788e+01 3.59362839e+00 1.16837271e+00 16 1.77407857e+01 1.39144336e+01 4.52265961e-01 17 5.60309904e+00 -1.66198885e+01 4.31129568e+00 18 7.64266228e+00 1.17289678e+01 -4.98905631e+00 19 1.88365679e+00 -5.72855115e+00 8.47935097e+00 20 1.72971606e+01 2.15300247e+01 -9.32831085e+00 21 -8.75395488e+00 -3.42446792e+00 6.13737429e+00 22 -5.06894888e-01 3.48908611e+01 2.74526417e+01 23 -1.50654580e+01 -1.61776663e+01 -4.45390690e+00 24 -3.04114953e+00 4.85218501e+00 -6.75768254e+00 25 -1.37032742e+01 -3.93946214e+00 6.64285182e+00 26 -1.42071857e+01 1.18348250e+01 6.69684390e+00 27 1.40940416e+01 -2.07315875e+01 -1.81611024e+01 28 -9.25887431e+00 1.13636932e+01 -7.82270417e+00 29 5.41038010e-01 -2.06671522e+01 6.71942101e+00 30 3.59526658e+00 2.70639792e+00 -6.53495253e+00 31 8.58677177e+00 -4.86001960e+00 4.12994501e+00 32 1.18794548e+01 1.12253018e+01 -1.18067553e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24853== Memcheck, a memory error detector ==24853== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24853== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24853== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ni__MO_381861218831_001 ==24853== ==24853== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24853== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24853== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24853== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24853== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24853== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24853== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24853== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24853== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24853== ==24853== HEAP SUMMARY: ==24853== in use at exit: 4,041,191 bytes in 5,776 blocks ==24853== total heap usage: 83,125 allocs, 77,349 frees, 47,262,122 bytes allocated ==24853== ==24853== LEAK SUMMARY: ==24853== definitely lost: 0 bytes in 0 blocks ==24853== indirectly lost: 0 bytes in 0 blocks ==24853== possibly lost: 162,838 bytes in 96 blocks ==24853== still reachable: 3,878,353 bytes in 5,680 blocks ==24853== suppressed: 0 bytes in 0 blocks ==24853== Rerun with --leak-check=full to see details of leaked memory ==24853== ==24853== For counts of detected and suppressed errors, rerun with: -v ==24853== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 154) ================================================================================ 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.