!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 = -5.04056614749 Forces: 1 -6.68475393e+00 -6.78129185e+00 -8.26812400e+00 2 2.95466524e-01 9.34278253e+00 -1.23773269e+01 3 -1.08233201e+00 -1.10347344e+01 1.20771640e+01 4 -1.33723238e+01 4.52587962e+00 5.01154367e+00 5 1.28135792e+01 -1.11589918e+01 -8.49272838e+00 6 1.12796739e+00 5.40690899e+00 -6.80217526e+00 7 9.68117822e-01 -1.17510187e+01 -2.03175441e-01 8 -1.05924327e+01 -2.69313388e+01 -8.78994776e+00 9 -6.98683965e+00 -1.48831755e+01 -2.14288049e+01 10 -1.75887626e+00 1.45437229e+01 -9.43905006e+00 11 6.21989554e+00 -3.78248135e+00 2.25815113e+00 12 -1.18340407e+01 1.93207231e+01 7.03775712e+00 13 4.50767743e+00 -6.04516116e+00 -1.61606135e+01 14 3.67057225e+00 8.11356546e+00 -7.33328242e+00 15 2.42897232e+01 -8.38346029e+00 -1.17817788e+01 16 4.30861517e+00 1.63634745e+01 -1.18955322e+00 17 -1.37693053e+01 -9.54829087e+00 -7.91795678e+00 18 6.24970374e+00 1.13670513e+01 -1.95701616e+00 19 8.18781040e+00 -1.92759221e+01 8.61546301e+00 20 -1.03714860e+01 1.36410054e+01 8.06496385e+00 21 -2.13443355e+00 -4.71835823e+00 -1.74774093e+00 22 8.78456804e+00 3.62648705e+00 6.34923952e+00 23 1.04481483e+00 2.47968270e-01 2.13611284e+00 24 6.73492066e+00 7.86576010e+00 3.99657106e+00 25 -1.88448818e+01 -1.16949505e+01 1.10978511e+01 26 3.53628255e+00 1.92919986e+01 5.16892383e+00 27 1.03975529e+01 -2.40249713e+01 6.47831777e+00 28 -2.11832786e+01 1.41681886e+01 1.05541857e+00 29 -1.49565265e+01 2.79773230e+00 1.74233606e+01 30 8.77073500e+00 1.43391390e+01 8.41917286e+00 31 1.10178603e+01 -4.18630026e+00 1.15688967e+01 32 1.06456478e+01 9.23805944e+00 7.13036692e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 57.78210913 Forces: 1 1.13504597e+01 -1.57228841e+01 -4.86155347e-01 2 -5.28371833e+00 1.03616971e+01 2.12837498e+00 3 -2.14294251e+00 1.45348313e+00 1.70659775e+01 4 -4.05083437e+00 8.43503847e+00 3.31954149e+00 5 2.38973298e+01 1.91124194e+00 -8.55578874e+00 6 -1.73684136e+01 2.00952728e+01 -3.18149375e+00 7 -4.64775412e+00 -5.84081319e+00 2.81139808e+00 8 -9.87159965e+00 -2.75346583e+01 -8.89771782e+00 9 -6.57622233e+00 -2.56159581e+01 -1.11181765e+01 10 -1.01349576e+01 7.70980972e-01 -6.45756460e+00 11 7.22262252e+00 -4.43338546e+00 2.49293544e+00 12 2.17740959e+01 1.43346959e+01 2.27089474e+01 13 5.12870881e+00 -1.03896775e+01 -5.19334622e+00 14 -2.77812941e+01 6.64668667e+00 -2.95207344e+01 15 1.70929560e+01 -1.17694400e+01 -1.02752558e+01 16 5.97379754e+00 9.37647477e+00 6.37123367e-01 17 -4.44281261e+00 -1.29885114e+01 -1.03888683e+01 18 6.81019227e+00 1.15333211e+01 -2.74517046e+00 19 9.68240206e+00 -1.72547039e+01 7.63523537e+00 20 -4.18631254e+00 2.23313051e+01 -5.00620935e-01 21 1.55811056e+00 2.46018412e+00 -9.43213078e-01 22 -4.26716689e+00 1.07568229e+01 8.51189700e+00 23 -1.27200381e+01 -6.71793618e+00 -4.54588684e+00 24 1.44191430e+01 9.22397503e+00 -1.12820924e+01 25 -1.50347122e+01 -1.44451228e+01 1.12647301e+01 26 2.72767751e+00 1.25148791e+01 5.37137678e+00 27 1.27816304e+01 -2.85929258e+01 -5.66797849e+00 28 -2.12617450e+01 1.65481792e+01 -6.70467193e+00 29 -1.58919527e+01 3.28546173e+00 1.65468123e+01 30 -5.27332203e-01 1.20190688e+01 1.71113885e+01 31 1.20962327e+01 -4.65920559e+00 1.02178466e+01 32 1.36744501e+01 1.19064533e+01 -1.35884941e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25701== Memcheck, a memory error detector ==25701== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25701== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25701== Command: python runner2.py Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_000 ==25701== ==25701== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25701== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25701== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25701== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25701== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25701== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25701== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25701== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25701== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25701== ==25701== HEAP SUMMARY: ==25701== in use at exit: 4,040,379 bytes in 5,780 blocks ==25701== total heap usage: 83,826 allocs, 78,046 frees, 45,954,803 bytes allocated ==25701== ==25701== LEAK SUMMARY: ==25701== definitely lost: 0 bytes in 0 blocks ==25701== indirectly lost: 0 bytes in 0 blocks ==25701== possibly lost: 162,278 bytes in 95 blocks ==25701== still reachable: 3,878,101 bytes in 5,685 blocks ==25701== suppressed: 0 bytes in 0 blocks ==25701== Rerun with --leak-check=full to see details of leaked memory ==25701== ==25701== For counts of detected and suppressed errors, rerun with: -v ==25701== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2372 from 147) ================================================================================ 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.