!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 Supported species : Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -75.19736371206606 Forces: 1 -1.03940783e+01 -7.49398061e+00 -2.00843725e+01 2 -5.47069287e+00 4.97408772e+00 -5.07529407e+00 3 6.95919929e+00 -1.73182101e+01 1.61513167e+00 4 -1.41587855e+01 1.35899470e+01 5.94181091e+00 5 1.19046469e+01 -8.61001828e+00 -5.00066203e+00 6 1.53994925e+00 -8.65089677e+00 -4.27820750e+00 7 4.04002605e+00 -1.38402461e+01 -2.16293945e+01 8 -1.21016200e+01 -1.47173562e+01 1.50861923e+00 9 4.90828234e+00 5.56808455e+00 2.93471669e+00 10 -7.15065464e+00 1.70594262e+01 -2.78252334e+01 11 -1.74400298e+01 -1.98429384e+01 -7.66991391e+00 12 -2.37277315e+00 3.40051191e+00 -1.27520209e+00 13 2.00051108e+00 -6.90526687e-01 -3.65828698e+01 14 1.03017742e+01 -5.65035605e-01 -8.36436060e+00 15 3.17941116e+01 -5.95333678e+00 2.11996071e+01 16 -1.86013092e+01 3.61225009e+01 1.11780491e+01 17 -2.21416952e+01 -1.92209915e+01 -2.92207332e+01 18 7.13920311e+00 9.84836280e-01 -1.79671702e+00 19 2.17369093e+01 -2.29275005e+01 2.06059511e+01 20 -2.38298005e+01 1.65342869e+01 3.21624320e+01 21 -5.80653844e-02 -1.30779663e+01 1.15721862e+01 22 2.19873877e+01 9.01443118e+00 1.48294814e+01 23 -2.31299821e+00 1.11236380e+00 -4.58005749e-01 24 7.99820228e+00 5.01801222e+00 3.70627079e+00 25 -2.79896248e-01 -3.24679802e+00 -4.42949199e+00 26 -3.65862565e+00 3.68816416e+01 3.42654803e+00 27 -8.57202080e+00 -1.14525653e+01 2.33271465e+01 28 -7.77172901e+00 6.38943167e+00 -2.37814041e-01 29 -6.66835840e+00 -9.40928452e+00 1.27596341e+01 30 1.22329319e+01 1.84343906e+01 2.03268205e+00 31 6.10506777e+00 -9.60117028e+00 -5.33869080e+00 32 1.23349301e+01 1.15348694e+01 1.04666965e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -75.19736371206606 Forces: 1 -1.03940783e+01 -7.49398061e+00 -2.00843725e+01 2 -5.47069287e+00 4.97408772e+00 -5.07529407e+00 3 6.95919929e+00 -1.73182101e+01 1.61513167e+00 4 -1.41587855e+01 1.35899470e+01 5.94181091e+00 5 1.19046469e+01 -8.61001828e+00 -5.00066203e+00 6 1.53994925e+00 -8.65089677e+00 -4.27820750e+00 7 4.04002605e+00 -1.38402461e+01 -2.16293945e+01 8 -1.21016200e+01 -1.47173562e+01 1.50861923e+00 9 4.90828234e+00 5.56808455e+00 2.93471669e+00 10 -7.15065464e+00 1.70594262e+01 -2.78252334e+01 11 -1.74400298e+01 -1.98429384e+01 -7.66991391e+00 12 -2.37277315e+00 3.40051191e+00 -1.27520209e+00 13 2.00051108e+00 -6.90526687e-01 -3.65828698e+01 14 1.03017742e+01 -5.65035605e-01 -8.36436060e+00 15 3.17941116e+01 -5.95333678e+00 2.11996071e+01 16 -1.86013092e+01 3.61225009e+01 1.11780491e+01 17 -2.21416952e+01 -1.92209915e+01 -2.92207332e+01 18 7.13920311e+00 9.84836280e-01 -1.79671702e+00 19 2.17369093e+01 -2.29275005e+01 2.06059511e+01 20 -2.38298005e+01 1.65342869e+01 3.21624320e+01 21 -5.80653844e-02 -1.30779663e+01 1.15721862e+01 22 2.19873877e+01 9.01443118e+00 1.48294814e+01 23 -2.31299821e+00 1.11236380e+00 -4.58005749e-01 24 7.99820228e+00 5.01801222e+00 3.70627079e+00 25 -2.79896248e-01 -3.24679802e+00 -4.42949199e+00 26 -3.65862565e+00 3.68816416e+01 3.42654803e+00 27 -8.57202080e+00 -1.14525653e+01 2.33271465e+01 28 -7.77172901e+00 6.38943167e+00 -2.37814041e-01 29 -6.66835840e+00 -9.40928452e+00 1.27596341e+01 30 1.22329319e+01 1.84343906e+01 2.03268205e+00 31 6.10506777e+00 -9.60117028e+00 -5.33869080e+00 32 1.23349301e+01 1.15348694e+01 1.04666965e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2449749== Memcheck, a memory error detector ==2449749== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2449749== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==2449749== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 ==2449749== ==2450537== Warning: invalid file descriptor 1024 in syscall close() ==2450537== Warning: invalid file descriptor 1025 in syscall close() ==2450537== Warning: invalid file descriptor 1026 in syscall close() ==2450537== Warning: invalid file descriptor 1027 in syscall close() ==2450537== Use --log-fd= to select an alternative log fd. ==2450537== Warning: invalid file descriptor 1028 in syscall close() ==2450537== Warning: invalid file descriptor 1029 in syscall close() ==2449749== ==2449749== HEAP SUMMARY: ==2449749== in use at exit: 2,257,591 bytes in 1,700 blocks ==2449749== total heap usage: 46,880 allocs, 45,180 frees, 59,942,219 bytes allocated ==2449749== ==2449749== LEAK SUMMARY: ==2449749== definitely lost: 0 bytes in 0 blocks ==2449749== indirectly lost: 0 bytes in 0 blocks ==2449749== possibly lost: 180,827 bytes in 103 blocks ==2449749== still reachable: 2,076,732 bytes in 1,596 blocks ==2449749== of which reachable via heuristic: ==2449749== stdstring : 38 bytes in 1 blocks ==2449749== suppressed: 32 bytes in 1 blocks ==2449749== Rerun with --leak-check=full to see details of leaked memory ==2449749== ==2449749== For lists of detected and suppressed errors, rerun with: -s ==2449749== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7725 from 536) ================================================================================ 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.