!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Al__MO_140175748626_001 Supported species : Al random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 193.787700584 Forces: 1 -1.43601141e+01 -1.10461700e+01 -1.62970547e+01 2 -7.86781769e-01 1.03949012e+01 -2.33155659e+01 3 1.00231022e+00 -2.27422646e+01 9.66641000e+00 4 -2.04806905e+01 9.31597724e+00 2.70568630e+00 5 1.83296365e+01 -1.94457922e+01 -1.60168158e+01 6 7.34268396e+00 -4.18658557e+00 -1.05547756e+01 7 1.39422947e+01 -3.36712113e+01 -2.66920426e+01 8 -6.71344696e+00 5.78279794e+00 -3.70295402e+00 9 -1.85439127e+01 -7.16584105e+00 -2.61247345e+01 10 -5.24502429e+00 2.80534507e+01 -1.97297924e+01 11 1.29719192e+00 -6.73023941e+00 8.49961649e+00 12 -1.38319337e+01 1.49650109e+01 5.07717702e+00 13 9.14124296e+00 -1.19510078e+01 -2.47550654e+01 14 8.26634013e+00 7.64503384e+00 -4.73167218e+00 15 2.20718041e+01 3.45891187e+00 1.18855229e+00 16 1.42631922e+01 2.65827415e+01 -5.43589572e-01 17 -1.82936450e+01 -1.11573619e+01 4.49751201e+00 18 1.15507977e-01 7.51353461e+00 1.05710338e+01 19 1.21486250e+00 -1.27853418e+01 1.16075280e+01 20 -8.88579476e+00 4.43969621e+00 6.63080022e+00 21 -8.04532792e+00 -1.93265109e+01 5.84772015e+00 22 2.43430750e+01 2.01758404e+01 1.96519277e+01 23 9.64703324e+00 -6.80294826e+00 8.29761352e+00 24 -4.36525169e+00 5.53270980e+00 1.17366217e+01 25 -1.95920615e+01 -4.73346952e+00 8.15995335e+00 26 -1.28287678e+01 2.64848625e+01 6.55100266e+00 27 4.80818306e+00 -1.59850135e+01 1.25195765e+01 28 -1.42929163e+01 1.31430904e+01 4.60926090e+00 29 5.50388025e-01 -1.82721822e+01 6.62178031e+00 30 1.38070969e+01 1.52605819e+01 -3.21211089e+00 31 1.33310036e+01 -7.76648031e+00 1.38933309e+01 32 2.79182192e+00 1.50192791e+01 1.73430697e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 179.755782275 Forces: 1 3.56894288e+00 -1.15663358e+01 2.00194533e+00 2 -4.24830299e+00 1.06470256e+01 -1.12924076e+01 3 -1.40824268e+00 -4.98653177e+00 9.88075780e+00 4 -3.71045750e-02 1.05751670e+01 -8.82273453e-01 5 2.77925170e+01 1.23451342e+01 -5.60034638e+00 6 -8.40981022e+00 9.22132735e+00 8.56260970e+00 7 -4.41298648e-01 -2.79307918e+01 -2.73602591e+01 8 -6.37716797e+00 5.20244204e+00 -3.80368222e+00 9 -2.10979107e+01 -1.27425617e+01 6.88513592e+00 10 -1.95895429e+01 1.62842350e-01 -4.05385507e+00 11 6.95837307e-01 -6.48671245e+00 8.85950096e+00 12 1.55144216e+00 2.23762876e+00 1.44787998e+01 13 1.13027050e+01 -1.64228466e+01 -6.07991375e+00 14 -1.29221809e+01 1.39858597e-01 -6.72795367e+00 15 1.25072920e+01 3.51705119e+00 1.04261717e+00 16 1.67471145e+01 1.28434550e+01 1.65982056e+00 17 6.29765504e+00 -1.35004915e+01 5.81388831e+00 18 7.35851572e-02 7.19152290e+00 1.11948731e+01 19 1.75944488e+00 1.88449986e+00 2.93667844e+00 20 1.76270772e+01 2.03511016e+01 -1.01828698e+01 21 -6.86737044e+00 -3.74167421e+00 6.82419204e+00 22 -6.45281151e-01 2.94072206e+01 2.25408528e+01 23 -1.38468386e+01 -1.44645535e+01 -3.23838339e+00 24 -4.65514402e+00 5.11843488e+00 -7.77691358e+00 25 -1.32880139e+01 -4.50173422e+00 8.01540825e+00 26 -1.28112670e+01 1.03497336e+01 6.03295867e+00 27 1.02170601e+01 -2.18479865e+01 -1.69353706e+01 28 -8.97491759e+00 8.58110138e+00 -7.42739791e+00 29 1.18421349e+00 -1.87100654e+01 7.00478191e+00 30 4.20416901e+00 1.38257004e+00 -5.76563809e+00 31 8.57350453e+00 -4.47236998e+00 3.27627614e+00 32 1.15178341e+01 1.02165386e+01 -9.88383217e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==20547== Memcheck, a memory error detector ==20547== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==20547== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==20547== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001 ==20547== ==20547== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==20547== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==20547== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==20547== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20547== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20547== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20547== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20547== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20547== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20547== ==20547== HEAP SUMMARY: ==20547== in use at exit: 4,042,986 bytes in 5,777 blocks ==20547== total heap usage: 59,051 allocs, 53,274 frees, 46,417,347 bytes allocated ==20547== ==20547== LEAK SUMMARY: ==20547== definitely lost: 0 bytes in 0 blocks ==20547== indirectly lost: 0 bytes in 0 blocks ==20547== possibly lost: 162,838 bytes in 96 blocks ==20547== still reachable: 3,880,148 bytes in 5,681 blocks ==20547== suppressed: 0 bytes in 0 blocks ==20547== Rerun with --leak-check=full to see details of leaked memory ==20547== ==20547== For counts of detected and suppressed errors, rerun with: -v ==20547== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2387 from 159) ================================================================================ 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.