!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 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 = -299.30518038914215 Forces: 1 -9.67852953e+00 -7.43744591e+00 -1.30505762e+01 2 -9.76437955e+00 1.81581709e+01 -8.26442813e+00 3 3.30537329e+00 -6.94362672e+00 1.41491719e+01 4 -5.83408783e+00 7.02350664e+00 7.41692116e+00 5 1.64853416e+01 -1.82602121e+01 -4.84235054e+00 6 6.18112404e+00 6.94072637e-01 -8.43026568e+00 7 5.92878222e+00 -2.78932327e+01 -2.70436387e+01 8 -1.81280541e+01 -1.77978113e+01 7.65876934e+00 9 -6.82108762e+00 -9.19260470e+00 -1.40272161e+01 10 -6.48347343e+00 1.50412926e+01 -1.84610864e+01 11 -8.37128512e+00 -1.31240369e+01 6.10356835e+00 12 -7.90302172e+00 1.09542744e+01 6.89902129e+00 13 -1.14983892e+01 -1.06353505e+01 -5.01563446e+01 14 7.83636584e+00 1.07376501e+01 -6.77653182e+00 15 4.36123674e+01 -7.60926272e+00 1.15872576e+01 16 5.56161937e+00 3.63836080e+01 1.60043814e+01 17 -1.20970725e+01 -7.82971230e+00 -9.45509878e+00 18 8.32503915e+00 1.32715666e+01 -1.29412390e+01 19 9.40788589e+00 -1.54936017e+01 1.27549532e+01 20 -8.19813278e+00 8.78150300e+00 9.82563299e+00 21 -1.87838676e+01 -7.34467173e+00 1.85608963e+00 22 1.59422433e+01 2.34469011e+01 2.00924219e+01 23 7.19173802e+00 -7.23813018e-01 1.12407971e+01 24 -1.73636192e-01 -3.16705808e+00 4.10755899e+00 25 -1.23668303e+01 -8.74665098e+00 -4.50093295e+00 26 -6.42219197e+00 1.99247749e+01 -1.00871732e+01 27 1.23994756e+01 -3.25244202e+01 1.49449214e+01 28 -2.59956194e+01 2.40155470e+01 6.15372424e+00 29 -8.40294083e+00 -1.58689682e+01 7.33831204e+00 30 7.76429756e+00 1.42817077e+01 4.94438380e+00 31 1.76312622e+01 -6.80427552e+00 1.07895980e+01 32 9.34968422e+00 1.46821796e+01 1.41693978e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -299.30518038914215 Forces: 1 -9.67852953e+00 -7.43744591e+00 -1.30505762e+01 2 -9.76437955e+00 1.81581709e+01 -8.26442813e+00 3 3.30537329e+00 -6.94362672e+00 1.41491719e+01 4 -5.83408783e+00 7.02350664e+00 7.41692116e+00 5 1.64853416e+01 -1.82602121e+01 -4.84235054e+00 6 6.18112404e+00 6.94072637e-01 -8.43026568e+00 7 5.92878222e+00 -2.78932327e+01 -2.70436387e+01 8 -1.81280541e+01 -1.77978113e+01 7.65876934e+00 9 -6.82108762e+00 -9.19260470e+00 -1.40272161e+01 10 -6.48347343e+00 1.50412926e+01 -1.84610864e+01 11 -8.37128512e+00 -1.31240369e+01 6.10356835e+00 12 -7.90302172e+00 1.09542744e+01 6.89902129e+00 13 -1.14983892e+01 -1.06353505e+01 -5.01563446e+01 14 7.83636584e+00 1.07376501e+01 -6.77653182e+00 15 4.36123674e+01 -7.60926272e+00 1.15872576e+01 16 5.56161937e+00 3.63836080e+01 1.60043814e+01 17 -1.20970725e+01 -7.82971230e+00 -9.45509878e+00 18 8.32503915e+00 1.32715666e+01 -1.29412390e+01 19 9.40788589e+00 -1.54936017e+01 1.27549532e+01 20 -8.19813278e+00 8.78150300e+00 9.82563299e+00 21 -1.87838676e+01 -7.34467173e+00 1.85608963e+00 22 1.59422433e+01 2.34469011e+01 2.00924219e+01 23 7.19173802e+00 -7.23813018e-01 1.12407971e+01 24 -1.73636192e-01 -3.16705808e+00 4.10755899e+00 25 -1.23668303e+01 -8.74665098e+00 -4.50093295e+00 26 -6.42219197e+00 1.99247749e+01 -1.00871732e+01 27 1.23994756e+01 -3.25244202e+01 1.49449214e+01 28 -2.59956194e+01 2.40155470e+01 6.15372424e+00 29 -8.40294083e+00 -1.58689682e+01 7.33831204e+00 30 7.76429756e+00 1.42817077e+01 4.94438380e+00 31 1.76312622e+01 -6.80427552e+00 1.07895980e+01 32 9.34968422e+00 1.46821796e+01 1.41693978e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5904== Memcheck, a memory error detector ==5904== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==5904== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==5904== Command: python runner2.py EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 ==5904== ==7920== Warning: invalid file descriptor 1048564 in syscall close() ==7920== Warning: invalid file descriptor 1048565 in syscall close() ==7920== Warning: invalid file descriptor 1048566 in syscall close() ==7920== Warning: invalid file descriptor 1048567 in syscall close() ==7920== Use --log-fd= to select an alternative log fd. ==7920== Warning: invalid file descriptor 1048568 in syscall close() ==7920== Warning: invalid file descriptor 1048569 in syscall close() ==7921== Warning: invalid file descriptor 1048564 in syscall close() ==7921== Warning: invalid file descriptor 1048565 in syscall close() ==7921== Warning: invalid file descriptor 1048566 in syscall close() ==7921== Warning: invalid file descriptor 1048567 in syscall close() ==7921== Use --log-fd= to select an alternative log fd. ==7921== Warning: invalid file descriptor 1048568 in syscall close() ==7921== Warning: invalid file descriptor 1048569 in syscall close() Potential info: proved magnetic potential with 5th order knot functions ==7922== Warning: invalid file descriptor 1048564 in syscall close() ==7922== Warning: invalid file descriptor 1048565 in syscall close() ==7922== Warning: invalid file descriptor 1048566 in syscall close() ==7922== Warning: invalid file descriptor 1048567 in syscall close() ==7922== Use --log-fd= to select an alternative log fd. ==7922== Warning: invalid file descriptor 1048568 in syscall close() ==7922== Warning: invalid file descriptor 1048569 in syscall close() ==7923== Warning: invalid file descriptor 1048564 in syscall close() ==7923== Warning: invalid file descriptor 1048565 in syscall close() ==7923== Warning: invalid file descriptor 1048566 in syscall close() ==7923== Warning: invalid file descriptor 1048567 in syscall close() ==7923== Use --log-fd= to select an alternative log fd. ==7923== Warning: invalid file descriptor 1048568 in syscall close() ==7923== Warning: invalid file descriptor 1048569 in syscall close() ==7924== Warning: invalid file descriptor 1048564 in syscall close() ==7924== Warning: invalid file descriptor 1048565 in syscall close() ==7924== Warning: invalid file descriptor 1048566 in syscall close() ==7924== Warning: invalid file descriptor 1048567 in syscall close() ==7924== Use --log-fd= to select an alternative log fd. ==7924== Warning: invalid file descriptor 1048568 in syscall close() ==7924== Warning: invalid file descriptor 1048569 in syscall close() ==7925== Warning: invalid file descriptor 1048564 in syscall close() ==7925== Warning: invalid file descriptor 1048565 in syscall close() ==7925== Warning: invalid file descriptor 1048566 in syscall close() ==7925== Warning: invalid file descriptor 1048567 in syscall close() ==7925== Use --log-fd= to select an alternative log fd. ==7925== Warning: invalid file descriptor 1048568 in syscall close() ==7925== Warning: invalid file descriptor 1048569 in syscall close() Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions ==5904== ==5904== HEAP SUMMARY: ==5904== in use at exit: 1,718,308 bytes in 1,321 blocks ==5904== total heap usage: 31,385 allocs, 30,064 frees, 38,212,979 bytes allocated ==5904== ==5904== LEAK SUMMARY: ==5904== definitely lost: 0 bytes in 0 blocks ==5904== indirectly lost: 0 bytes in 0 blocks ==5904== possibly lost: 178,943 bytes in 97 blocks ==5904== still reachable: 1,539,365 bytes in 1,224 blocks ==5904== suppressed: 0 bytes in 0 blocks ==5904== Rerun with --leak-check=full to see details of leaked memory ==5904== ==5904== For counts of detected and suppressed errors, rerun with: -v ==5904== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16348 from 613) ================================================================================ 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.