!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hauch_Brittle_Si__MO_119167353542_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 = 1241.778306 Forces: 1 -3.84953800e+01 -3.49848608e+01 -4.20454514e+01 2 -1.94267709e+01 -2.78125339e+01 -1.11396792e+02 3 -2.90588233e+01 -1.08619691e+02 -2.54477350e+01 4 -9.76782749e+01 -1.48900072e+01 -9.69731545e+00 5 3.27751749e+00 -7.56402127e+01 -6.36582671e+01 6 6.73161473e+01 -2.23928649e+01 -8.29152178e+01 7 7.35211565e+01 -1.07533327e+02 -3.35002353e+01 8 8.58307749e+00 -5.37070272e+01 -1.60640070e+01 9 -6.03553392e+01 9.04281571e+00 -8.58136661e+01 10 -3.36494533e+01 8.55373660e+01 -9.32291504e+01 11 -7.57072920e+01 -4.15161902e+00 -3.47327451e+01 12 -8.20124682e+01 6.71055951e+01 -1.86176093e+01 13 2.90684162e+01 2.26346153e+01 -1.57270551e+02 14 5.26469721e+01 3.87424000e+01 -4.72738986e+01 15 1.63849642e+02 3.71323227e+01 -2.79787085e+01 16 2.27938451e+01 1.59475206e+02 -3.18817495e+01 17 -6.37886367e+01 -4.19017340e+01 1.74000056e+01 18 -3.02035874e+01 -3.33088831e+01 2.35883525e+01 19 -5.72248058e+00 -6.27197297e+01 6.29055891e+01 20 -5.94093217e+01 -1.53234490e+01 4.60536511e+01 21 2.12907964e+01 -1.01819480e+02 4.09197659e+01 22 1.19209883e+02 -2.08916354e+01 4.35957432e+01 23 3.64756719e+01 -2.06665024e+01 4.52508679e+01 24 8.81997585e+00 -2.30197483e+01 1.10322102e+02 25 -1.27564127e+02 1.34266083e+01 3.23641301e+01 26 -3.94951865e+01 1.28615367e+02 3.69062331e+01 27 -4.89695586e+01 -1.36432017e+00 1.07132141e+02 28 -5.65148407e+01 3.28013857e+01 3.26383770e+01 29 4.36425947e+01 2.69468979e+01 7.04753610e+01 30 9.81062342e+01 7.64951649e+01 3.02787772e+01 31 9.00196572e+01 6.55704558e+00 9.01328167e+01 32 2.94299536e+01 6.62348359e+01 9.15591848e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3322.30766201 Forces: 1 8.62918837e+00 -1.65620541e+01 -2.84121240e+01 2 -3.22350150e+00 -5.85057258e+00 2.24242102e+01 3 2.39334502e+01 2.93589296e+01 -3.47316013e+01 4 4.90135871e+01 2.52305870e+01 3.52717997e+01 5 -2.83458055e+01 -1.74512994e+00 5.97801375e+00 6 3.74485902e+00 2.58050614e+01 -5.35484775e+01 7 -4.57334141e+01 -1.64772401e+01 9.21645108e+00 8 -4.58218154e+01 -3.54521264e+01 2.43402285e+01 9 -3.22129662e+01 1.11633208e+01 -7.73442124e+00 10 6.37780733e+00 1.87235274e+01 -2.70090615e+00 11 -5.70370008e+01 -4.16058730e+01 1.87603108e+01 12 -1.45970290e+01 -6.73479967e+00 -1.50815336e-01 13 1.25049320e+01 8.66483401e+00 -6.41548360e+01 14 -1.90368840e+00 -4.79780968e+01 -4.73576233e+01 15 5.25925954e+01 3.05072079e+01 -2.65758771e+00 16 4.44511375e+00 5.66105076e+01 -8.47387831e+00 17 3.02704445e+01 1.77512797e+01 2.10700678e+01 18 1.57834065e+01 8.28634368e+00 -2.22291719e+01 19 3.70924259e+01 2.69717886e+01 -7.93268776e-01 20 2.31913203e+00 1.97419471e+01 -2.48026142e+01 21 -1.86893230e+01 2.30927753e+01 2.28157345e+01 22 -7.33726641e+00 4.52782809e+01 6.49138213e+01 23 -2.73140489e+01 -1.25627672e+01 -4.28861044e+00 24 3.00921824e+01 -1.84325509e+01 -3.77347494e+01 25 -3.32971573e+01 -3.61237430e+01 2.25907305e+01 26 5.58969899e-01 7.07941569e-01 2.32423774e+01 27 -3.92599268e+01 -2.84686237e+01 -3.18000777e+01 28 -4.67687373e+01 -4.76733905e+01 -2.05546651e+01 29 2.40802863e+01 -1.27804411e+01 5.96120576e+01 30 3.40884528e+01 -3.37676616e+01 4.05558705e+01 31 1.20214757e+01 1.02769703e+01 2.29780515e+01 32 5.39933713e+01 4.04376795e+00 -1.64429675e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17356== Memcheck, a memory error detector ==17356== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==17356== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==17356== Command: python runner2.py Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 ==17356== ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==17356== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==17356== ==17356== HEAP SUMMARY: ==17356== in use at exit: 4,107,324 bytes in 5,852 blocks ==17356== total heap usage: 65,765 allocs, 59,913 frees, 50,374,533 bytes allocated ==17356== ==17356== LEAK SUMMARY: ==17356== definitely lost: 0 bytes in 0 blocks ==17356== indirectly lost: 0 bytes in 0 blocks ==17356== possibly lost: 172,207 bytes in 104 blocks ==17356== still reachable: 3,935,117 bytes in 5,748 blocks ==17356== suppressed: 0 bytes in 0 blocks ==17356== Rerun with --leak-check=full to see details of leaked memory ==17356== ==17356== For counts of detected and suppressed errors, rerun with: -v ==17356== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2441 from 123) ================================================================================ 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.