!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 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 = -18.3048855885 Forces: 1 -2.13715951e+00 -5.92436001e+00 -6.08492564e+00 2 -8.42200268e+00 1.43492719e+01 -5.73630976e+00 3 3.22263233e+00 -8.37255117e+00 -1.28908488e+00 4 -4.38302500e+00 6.55806831e+00 3.16123789e+00 5 8.35786636e+00 -1.73843854e+01 -1.29651205e+00 6 3.98021208e+00 2.54078019e+00 -6.36532843e+00 7 3.52037966e+00 -2.12537074e+01 -1.83161097e+01 8 -1.01679719e+01 -1.06541439e+01 4.51882252e+00 9 -1.89293206e+00 -1.17470920e+01 -1.14573152e+01 10 -2.70906169e+00 9.84253535e+00 -1.23962942e+01 11 -6.04415190e+00 -7.31385554e+00 -8.37836864e+00 12 -7.35264684e+00 9.58244179e+00 1.05380462e+01 13 -9.04328943e+00 -6.90367395e+00 -3.12313317e+01 14 4.81170530e+00 7.61980439e+00 -4.57094228e+00 15 2.79645911e+01 -1.06993016e+01 5.61841191e+00 16 3.59316133e+00 2.37762475e+01 7.84657834e+00 17 -1.11669390e+01 -6.49227572e+00 -3.53057527e+00 18 5.02462077e+00 6.73849886e+00 2.16135663e+00 19 3.76339648e+00 -9.20391162e+00 4.71788146e+00 20 -3.44632593e+00 6.58662614e+00 5.44598142e+00 21 -1.03196261e+01 -6.58278467e+00 4.98961832e+00 22 1.23371679e+01 1.87892931e+01 1.40792123e+01 23 2.16066738e+00 -5.46438494e-01 4.93535403e+00 24 3.65351938e+00 3.73202040e+00 3.45991979e+00 25 -1.64525729e+01 -5.43612682e+00 -5.10773671e+00 26 -3.88482721e+00 1.90169127e+01 -6.49418757e+00 27 1.18489622e+01 -2.44996323e+01 1.26056293e+01 28 -1.89062654e+01 1.83705831e+01 6.18156704e+00 29 -2.07690421e+00 -1.16837203e+01 7.42272701e+00 30 6.41046439e+00 1.29534957e+01 6.96488338e+00 31 1.09322356e+01 -6.29564891e+00 6.49343869e+00 32 6.82411949e+00 1.05370304e+01 1.11143558e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 62.0228467514 Forces: 1 1.82701931e+01 -1.17491309e+01 3.08481586e+00 2 -2.49023742e+01 1.29389577e+01 2.43005853e+01 3 2.19218582e+00 5.30875906e-01 1.01950036e-01 4 1.01962549e+01 1.22644885e+01 -3.36794603e+00 5 1.70953206e+01 -5.55483839e+00 -1.23114758e-02 6 -2.16719014e+01 2.58606887e+01 2.07587274e+01 7 -4.08509848e+00 -1.98845008e+01 -1.87228185e+01 8 -1.04019656e+01 -1.04720383e+01 3.64350440e+00 9 -1.12549442e+01 -2.41040414e+01 1.20703492e+01 10 -9.48552287e+00 -2.73966936e-01 -5.68223853e+00 11 -5.40996533e+00 -7.00818149e+00 -7.52774120e+00 12 1.20088470e+01 1.94208198e+00 2.07298647e+01 13 -9.89752188e+00 -8.88312004e+00 -2.78869734e+01 14 -1.68942219e+01 6.84162796e+00 -1.42553751e+01 15 2.41897085e+01 -1.19000018e+01 6.85857564e+00 16 4.39294395e+00 1.88399846e+01 8.50965834e+00 17 6.63946363e+00 -1.76198986e+01 -5.01691609e+00 18 5.90176991e+00 7.08996620e+00 2.83109189e+00 19 4.33138691e+00 7.48484711e-01 4.99685733e+00 20 1.83289493e+01 2.45850432e+01 -2.35310507e+00 21 -1.05426816e+01 -2.41822192e+00 5.39420782e+00 22 -5.78622243e+00 2.95427897e+01 1.76951626e+01 23 -1.96941640e+01 -2.87194807e+01 -2.34880518e+01 24 2.29459590e+01 9.00576833e+00 -2.65833997e+01 25 -1.22001381e+01 -8.19738856e+00 -4.85966838e+00 26 -2.70880229e+00 9.80627434e+00 -9.41652960e+00 27 2.19566769e+01 -2.64652980e+01 -6.11120977e+00 28 -2.30554071e+01 2.52839714e+01 -4.45299733e+00 29 -2.92652170e+00 -1.10924099e+01 7.31580054e+00 30 8.83511307e-01 8.07664527e+00 1.10711626e+01 31 1.02060605e+01 -8.49029835e+00 6.02079785e+00 32 1.13782216e+01 9.47516752e+00 4.35417040e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==22967== Memcheck, a memory error detector ==22967== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==22967== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==22967== Command: python runner2.py Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 ==22967== ==22967== ==22967== HEAP SUMMARY: ==22967== in use at exit: 4,107,431 bytes in 5,849 blocks ==22967== total heap usage: 60,360 allocs, 54,511 frees, 49,896,381 bytes allocated ==22967== ==22967== LEAK SUMMARY: ==22967== definitely lost: 0 bytes in 0 blocks ==22967== indirectly lost: 0 bytes in 0 blocks ==22967== possibly lost: 172,207 bytes in 104 blocks ==22967== still reachable: 3,935,224 bytes in 5,745 blocks ==22967== suppressed: 0 bytes in 0 blocks ==22967== Rerun with --leak-check=full to see details of leaked memory ==22967== ==22967== For counts of detected and suppressed errors, rerun with: -v ==22967== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2384 from 124) ================================================================================ 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.