!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_Si__MO_405512056662_003 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 602.703992261 Forces: 1 -4.17749484e+01 -3.42387354e+01 -5.15253607e+01 2 -2.81385740e+01 1.50856120e+01 -6.80345062e+01 3 2.18837571e+00 -7.71550652e+01 -1.46545706e+00 4 -6.25486699e+01 2.25196253e+01 1.17893429e+01 5 3.43149313e+01 -6.58051258e+01 -4.40720635e+01 6 4.09310518e+01 -4.99040591e-01 -4.32016745e+01 7 3.11188819e+01 -5.28597862e+01 -6.80167972e+00 8 1.34966885e+01 -4.92190975e+01 -8.07473209e+00 9 -4.20057183e+01 -1.21060727e+01 -5.86063686e+01 10 -1.50499528e+01 4.74703881e+01 -6.23078698e+01 11 -3.74705187e+01 -2.21126676e+00 -1.36319618e+01 12 -5.18883506e+01 4.43378750e+01 9.06723214e+00 13 1.44856345e+01 4.44546558e+00 -8.99500243e+01 14 2.25143759e+01 1.75046660e+01 -2.33749433e+01 15 8.83880382e+01 1.89870182e+01 -1.07015032e+01 16 2.81922812e+01 8.50025828e+01 -9.88297270e-01 17 -5.55464668e+01 -3.49365211e+01 -6.30842367e+00 18 1.60259555e+00 7.25130873e-02 7.07997215e+00 19 3.61261039e+01 -6.72685214e+01 4.57942776e+01 20 -6.03578566e+01 3.40952227e+01 4.14574249e+01 21 8.71282940e+00 -4.79153917e+01 1.64682170e+01 22 5.19784859e+01 -2.16212452e+00 2.45559907e+01 23 9.68736421e+00 -7.12223590e+00 1.80712720e+01 24 1.69168765e+01 -1.08069830e+01 4.99948796e+01 25 -1.01542032e+02 -3.23038731e+01 7.41269199e+00 26 2.81141866e+01 9.33226256e+01 1.16048779e+01 27 -1.01778745e+01 -1.92047830e+01 5.54715113e+01 28 -4.54918538e+01 3.37309237e+01 3.11658242e+01 29 1.37567402e+01 1.52567746e+01 5.68186010e+01 30 4.46140148e+01 4.73869382e+01 1.20693683e+01 31 4.65704040e+01 -5.39142363e+00 4.58479022e+01 32 1.82829569e+01 4.19878164e+01 4.43754798e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1577.31286611 Forces: 1 -6.80653450e+00 -4.51370760e+00 -1.64693522e+01 2 -9.96899167e+00 3.04387956e+01 -7.25236812e+00 3 6.02448777e+01 3.02179077e+00 2.07712509e+01 4 3.56913827e+00 6.28938820e+01 3.95814168e+01 5 2.87244479e+01 -2.94476006e+01 -2.36617345e+00 6 -2.69633746e+01 4.86694327e+01 -3.37745159e+01 7 -3.97050410e+01 -2.07524336e+00 1.67961296e+01 8 -2.09239667e+00 -4.25680148e+01 6.70287003e+00 9 -2.35815267e+01 -4.64780704e+01 -2.54917277e+01 10 2.09051179e+01 -8.55156408e+00 -1.56105545e+01 11 -2.97085283e+01 -1.54762831e+01 1.88121892e+01 12 -5.04192472e+00 -2.42559413e+01 2.96511922e+01 13 8.71506496e+00 -3.02802625e+00 -4.38474690e+01 14 -3.12995959e+01 -3.53755854e+01 -2.59168012e+01 15 3.16163088e+01 -3.79337395e+00 4.89392149e+00 16 1.98197378e+01 3.51393928e+01 1.54999020e+01 17 6.98887965e+00 7.90552622e+00 -7.39230263e+00 18 2.64275193e+01 2.55985123e+01 -4.13581324e+00 19 7.80772115e+01 -1.29441884e+00 -1.43097729e+00 20 -4.23681701e+01 8.78506304e+01 -2.55473733e+01 21 -5.44710949e+00 1.56550297e+01 1.33754153e+01 22 -4.86764650e+01 5.29387283e+01 3.37624033e+01 23 -4.94988607e+01 1.39628252e+01 -2.50618352e+01 24 1.77465831e+01 -2.80138249e+00 -1.75917327e+01 25 -6.38713715e+01 -7.97271225e+01 7.68712545e+00 26 5.83012650e+01 2.16840220e+01 7.69065685e+00 27 -3.63244898e+00 -3.60422263e+01 -1.61612784e+01 28 -1.97348410e+01 -3.18500374e+01 -1.82167665e+01 29 1.34005397e+01 -4.71343408e-01 5.12685696e+01 30 -8.25645786e+00 -1.48456869e+01 1.10376153e+01 31 1.43613934e+01 -3.23298465e+01 1.31096857e+01 32 2.77555538e+01 9.16690727e+00 -4.37330239e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24777== Memcheck, a memory error detector ==24777== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24777== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24777== Command: python runner2.py Three_Body_Stillinger_Weber_Si__MO_405512056662_003 ==24777== ==24777== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24777== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24777== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24777== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24777== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24777== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24777== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24777== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24777== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24777== ==24777== HEAP SUMMARY: ==24777== in use at exit: 4,038,957 bytes in 5,781 blocks ==24777== total heap usage: 83,340 allocs, 77,559 frees, 45,953,335 bytes allocated ==24777== ==24777== LEAK SUMMARY: ==24777== definitely lost: 0 bytes in 0 blocks ==24777== indirectly lost: 0 bytes in 0 blocks ==24777== possibly lost: 162,278 bytes in 95 blocks ==24777== still reachable: 3,876,679 bytes in 5,686 blocks ==24777== suppressed: 0 bytes in 0 blocks ==24777== Rerun with --leak-check=full to see details of leaked memory ==24777== ==24777== For counts of detected and suppressed errors, rerun with: -v ==24777== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 153) ================================================================================ 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.