Task 38599116
| Name | MCL1_A08_A40_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND8250_2 |
| Workunit | 31554078 |
| Created | 8 Apr 2026, 15:07:40 UTC |
| Sent | 8 Apr 2026, 15:07:48 UTC |
| Report deadline | 13 Apr 2026, 15:07:48 UTC |
| Received | 9 Apr 2026, 16:05:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607579 |
| Run time | 2 hours 38 min 12 sec |
| CPU time | 2 hours 37 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,383.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.69 MB |
| Peak swap size | 9.58 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:45:23 (40472): wrapper (7.9.26016): starting
14:45:23 (40472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
14:45:24 (40472): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:45:24 (40472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x00000241F186D9E0, 8 bytes long.
Data: < A > 00 00 DD F1 41 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000241F185D970, 1080 bytes long.
Data: <` > 60 8E 00 00 CD CD CD CD D8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000241F1861260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:05:37 (9700): wrapper (7.9.26016): starting
16:05:37 (9700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:04:59 (9700): C:/Windows/system32/cmd.exe exited; CPU time 7175.640625
18:04:59 (9700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 150469966 bytes.
Dumping objects ->
{1910} normal block at 0x000001EE01BA4A40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x000001EE01BA4960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1888} normal block at 0x000001EE01BA4B90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1877} normal block at 0x000001EE01BA4B20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1866} normal block at 0x000001EE01BA4F80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1835} normal block at 0x000001EE01B8D4D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1822} normal block at 0x000001EE01BA6020, 8 bytes long.
Data: < > 00 00 B7 01 EE 01 00 00
{308} normal block at 0x000001EE01BA6250, 8 bytes long.
Data: < j > A0 6A BA 01 EE 01 00 00
{299} normal block at 0x000001EE01B91EE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001EE01BA6520, 16 bytes long.
Data: < i > A8 69 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EE01BA5FD0, 16 bytes long.
Data: < i > 80 69 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EE01B9F920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001EE01BA63E0, 16 bytes long.
Data: <Xi > 58 69 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EE01BA6110, 16 bytes long.
Data: <0i > 30 69 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EE01BA5800, 16 bytes long.
Data: < i > 08 69 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EE01BA6390, 16 bytes long.
Data: < h > E0 68 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EE01BA49D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001EE01BA60C0, 16 bytes long.
Data: < > C8 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EE01B9F620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001EE01BA6340, 16 bytes long.
Data: < > A0 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EE01BA5F80, 16 bytes long.
Data: <x > 78 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EE01BA5EE0, 16 bytes long.
Data: <P > 50 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EE01BA5E90, 16 bytes long.
Data: <( > 28 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EE01BA5C10, 16 bytes long.
Data: < > 00 F4 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EE01BA6160, 16 bytes long.
Data: < > D8 F3 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EE01B9F5C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001EE01BA5F30, 16 bytes long.
Data: < > B0 F3 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EE01B8F3B0, 320 bytes long.
Data: <0_ > 30 5F BA 01 EE 01 00 00 C0 F5 B9 01 EE 01 00 00
{278} normal block at 0x000001EE01BA5CB0, 16 bytes long.
Data: < h > C0 68 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EE01BA58F0, 16 bytes long.
Data: < h > 98 68 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EE01BA02E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001EE01BA5BC0, 16 bytes long.
Data: <ph > 70 68 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EE01B9FBC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001EE01BA5B70, 16 bytes long.
Data: < g > B8 67 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EE01BA64D0, 16 bytes long.
Data: < g > 90 67 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EE01BA62F0, 16 bytes long.
Data: <hg > 68 67 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EE01BA5760, 16 bytes long.
Data: <@g > 40 67 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EE01BA57B0, 16 bytes long.
Data: < g > 18 67 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EE01BA6570, 16 bytes long.
Data: < f > F0 66 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EE01BA5AD0, 16 bytes long.
Data: <PM > 50 4D BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EE01BA4D50, 40 bytes long.
Data: < Z > D0 5A BA 01 EE 01 00 00 D0 D4 B8 01 EE 01 00 00
{264} normal block at 0x000001EE01BA5DF0, 16 bytes long.
Data: < f > D0 66 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EE01BA5A80, 16 bytes long.
Data: < f > A8 66 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EE01B9F8C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001EE01BA5E40, 16 bytes long.
Data: < f > 80 66 BA 01 EE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EE01BA6680, 992 bytes long.
Data: <@^ > 40 5E BA 01 EE 01 00 00 C0 F8 B9 01 EE 01 00 00
{96} normal block at 0x000001EE01B9F860, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001EE01B9D460, 16 bytes long.
Data: <` > 60 E7 B8 01 EE 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001EE01B8E760, 40 bytes long.
Data: <` ` > 60 D4 B9 01 EE 01 00 00 60 F8 B9 01 EE 01 00 00
{73} normal block at 0x000001EE01B9DAF0, 16 bytes long.
Data: < > 80 EA FF A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EE01B9D8C0, 16 bytes long.
Data: <@ > 40 E9 FF A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EE01B9DE60, 16 bytes long.
Data: < W > F8 57 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EE01B9D870, 16 bytes long.
Data: < W > D8 57 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EE01B9DF00, 16 bytes long.
Data: <P > 50 04 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EE01B9D960, 16 bytes long.
Data: <0 > 30 04 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EE01B9E040, 16 bytes long.
Data: < > E0 02 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EE01B9DEB0, 16 bytes long.
Data: < > 10 04 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EE01B9D7D0, 16 bytes long.
Data: <p > 70 04 FC A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EE01B9D550, 16 bytes long.
Data: < > 18 C0 FA A9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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