!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Johnson_Fe__MO_857282754307_002 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 89.4567214913 Forces: 1 -8.23233668e+00 -6.97099059e+00 -9.42498681e+00 2 -2.44668694e+00 1.00131007e+01 -1.39830727e+01 3 -6.27376108e-01 -1.12860887e+01 1.18507962e+01 4 -9.85686309e+00 9.58498457e+00 4.30169233e+00 5 1.58282929e+01 -1.30070135e+01 -1.00456646e+01 6 3.68922144e+00 -2.49439550e+00 -2.22401553e+00 7 3.23569019e+00 -3.66742625e+01 -3.21190000e+01 8 -7.58154214e+00 7.43620064e+00 1.37069814e+00 9 -8.83273324e+00 -1.15227133e+01 -2.15770420e+01 10 -1.01096342e+00 1.44334498e+01 -1.36742457e+01 11 -4.49980056e+00 -3.28507371e+00 1.70476228e+01 12 -7.90526792e+00 1.14428092e+01 1.03367809e+01 13 1.28613283e-01 -5.13500684e+00 -2.03442988e+01 14 2.16424707e+00 3.87908549e+00 -3.83136747e+00 15 1.95164494e+01 -8.68180849e+00 3.06809565e+00 16 6.57598547e-01 2.13664659e+01 2.96704799e+00 17 -1.24354847e+01 -8.54377618e+00 -1.56839640e+00 18 3.81114712e+00 1.43533262e+01 -1.06365368e+01 19 4.83242386e+00 -2.41107610e+01 9.50635973e+00 20 -1.52170040e+01 1.06453855e+01 9.88816173e+00 21 -5.87751799e+00 -9.17055295e+00 4.17634494e+00 22 1.90408329e+01 3.02715386e+01 2.72529676e+01 23 2.20416794e+00 -7.46008778e-01 3.54671416e+00 24 1.04089475e+01 5.00285843e+00 6.81375152e+00 25 -2.55578663e+01 -2.30133003e+01 -1.89512470e+01 26 1.59634199e+01 2.56026610e+01 -1.21931277e+01 27 1.59592367e+01 -2.61133532e+01 1.13934544e+01 28 -2.18344932e+01 2.86971058e+01 2.05593772e+01 29 -3.79316887e+00 -1.48188021e+01 6.98690756e+00 30 7.23107446e+00 1.04385805e+01 2.94943575e+00 31 7.03353161e+00 -7.05617582e+00 6.66504923e+00 32 4.00421030e+00 9.46253105e+00 9.89174373e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 129.575444832 Forces: 1 2.14427254e+00 -7.23418480e+00 1.01625377e+00 2 -9.42128958e+00 1.00386950e+01 3.08964311e+00 3 -2.52520541e+00 -3.73048952e+00 1.36492295e+01 4 -3.04050465e-01 1.14267936e+01 2.21832396e+00 5 3.07445871e+01 2.03473799e+01 -4.58913827e+00 6 -6.77249443e+00 4.26080784e+00 2.41816738e+00 7 -4.33514325e+00 -3.51649858e+01 -3.63325341e+01 8 -7.18397087e+00 6.89693159e+00 9.15897132e-01 9 -1.66878589e+01 -1.57782548e+01 1.02956472e+01 10 -2.06566130e+01 -1.60178932e+01 -3.72504700e+00 11 -4.44832156e+00 -2.61314253e+00 1.59556410e+01 12 7.06765855e+00 6.57627761e+00 1.90802021e+01 13 1.01358231e+00 -5.14291618e+00 -1.50141673e+01 14 -1.36310146e+01 -1.03701107e+00 -8.20758154e+00 15 1.42816917e+01 -1.13067830e+01 3.69859168e+00 16 3.05068739e+00 1.46722625e+01 4.65577173e+00 17 1.62154469e+01 -2.43530121e+01 7.56175006e-01 18 3.73322686e+00 1.40075960e+01 -1.01257111e+01 19 5.66427232e+00 -1.65137465e+01 7.68743041e+00 20 -6.38409843e+00 1.78078812e+01 -2.24109087e-02 21 -5.73982253e+00 -2.31997717e+00 4.47887267e+00 22 -5.74148944e+00 4.79232094e+01 2.92958115e+01 23 -8.59670509e+00 -3.92260362e+00 -4.30787962e+00 24 1.70345654e+01 6.10173128e+00 -9.69850645e+00 25 -1.77596165e+01 -2.57748943e+01 -1.81931371e+01 26 1.47932323e+01 1.82757335e+01 -1.34968047e+01 27 2.53369933e+01 -3.12299019e+01 -1.21883194e+01 28 -2.38908326e+01 3.14873222e+01 6.34188021e+00 29 -3.44176371e+00 -1.48544689e+01 7.14390936e+00 30 1.30479619e-02 6.35272287e+00 4.65517644e+00 31 6.20894295e+00 -5.06433045e+00 3.99861293e+00 32 1.02180827e+01 5.88325122e+00 -5.44999947e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17372== Memcheck, a memory error detector ==17372== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==17372== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==17372== Command: python runner2.py Pair_Johnson_Fe__MO_857282754307_002 ==17372== ==17372== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==17372== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==17372== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==17372== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17372== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17372== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==17372== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17372== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17372== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==17372== ==17372== HEAP SUMMARY: ==17372== in use at exit: 4,045,902 bytes in 5,785 blocks ==17372== total heap usage: 55,058 allocs, 49,273 frees, 43,481,811 bytes allocated ==17372== ==17372== LEAK SUMMARY: ==17372== definitely lost: 0 bytes in 0 blocks ==17372== indirectly lost: 0 bytes in 0 blocks ==17372== possibly lost: 162,278 bytes in 95 blocks ==17372== still reachable: 3,883,624 bytes in 5,690 blocks ==17372== suppressed: 0 bytes in 0 blocks ==17372== Rerun with --leak-check=full to see details of leaked memory ==17372== ==17372== For counts of detected and suppressed errors, rerun with: -v ==17372== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2389 from 160) ================================================================================ 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.