Task 38627115
| Name | MCL1_RE_A42_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND5235_1 |
| Workunit | 31576806 |
| Created | 24 Apr 2026, 10:57:03 UTC |
| Sent | 24 Apr 2026, 10:57:06 UTC |
| Report deadline | 29 Apr 2026, 10:57:06 UTC |
| Received | 24 Apr 2026, 21:04:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646261 |
| Run time | 2 hours 24 min 33 sec |
| CPU time | 2 hours 24 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 39,054.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.61 MB |
| Peak swap size | 12.72 GB |
| Peak disk usage | 2.76 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:46:00 (102500): wrapper (7.9.26016): starting
15:46:00 (102500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A32_0.pdb
QB_A42_A32_0.xml
QB_A42_A32.inpcrd
QB_A42_A32_input.yaml
QB_A42_A32.pdb
QB_A42_A32.prmtop
QB_A42_A32_sys.xml
run.bat
run.sh
15:46:01 (102500): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:46:01 (102500): 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\5\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\5\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) : {3835427} normal block at 0x0000018791C8D6B0, 8 bytes long.
Data: < > 00 00 C5 91 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000018793A93960, 1080 bytes long.
Data: <8P > 38 50 01 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018791C81290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:27:37 (64996): wrapper (7.9.26016): starting
18:27:37 (64996): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1771} normal block at 0x000002D5C1168650, 8 bytes long.
Data: < h > 00 00 68 C1 D5 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002D5C1168CC0, 1080 bytes long.
Data: < > D8 9C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
21:26:52 (66340): wrapper (7.9.26016): starting
21:26:52 (66340): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1771} normal block at 0x00000201946B4CE0, 8 bytes long.
Data: < > 00 00 BC 94 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000201946B5AD0, 1080 bytes long.
Data: < > E4 C9 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:03:44 (106440): wrapper (7.9.26016): starting
23:03:44 (106440): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:04:20 (106440): C:/Windows/system32/cmd.exe exited; CPU time 18.312500
23:04:20 (106440): 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: 829580 bytes.
Dumping objects ->
{1859} normal block at 0x000001ED754C1160, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1848} normal block at 0x000001ED754C0FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1837} normal block at 0x000001ED754C1470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1826} normal block at 0x000001ED754C0D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1815} normal block at 0x000001ED754C0EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1784} normal block at 0x000001ED754AF2C0, 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) : {1771} normal block at 0x000001ED754C52A0, 8 bytes long.
Data: < u > 00 00 99 75 ED 01 00 00
{307} normal block at 0x000001ED754C4DF0, 8 bytes long.
Data: < aLu > D0 61 4C 75 ED 01 00 00
{298} normal block at 0x000001ED754B1CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001ED754C5250, 16 bytes long.
Data: < `Lu > D8 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001ED754C4F30, 16 bytes long.
Data: < `Lu > B0 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ED754C0780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001ED754C5700, 16 bytes long.
Data: < `Lu > 88 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ED754C5160, 16 bytes long.
Data: <``Lu > 60 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ED754C5CF0, 16 bytes long.
Data: <8`Lu > 38 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ED754C51B0, 16 bytes long.
Data: < `Lu > 10 60 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ED754C12B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001ED754C57F0, 16 bytes long.
Data: < Ju > B8 F6 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ED754BFB20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001ED754C5930, 16 bytes long.
Data: < Ju > 90 F6 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ED754C5BB0, 16 bytes long.
Data: <h Ju > 68 F6 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ED754C55C0, 16 bytes long.
Data: <@ Ju > 40 F6 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED754C54D0, 16 bytes long.
Data: < Ju > 18 F6 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ED754C5B60, 16 bytes long.
Data: < Ju > F0 F5 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ED754C5A70, 16 bytes long.
Data: < Ju > C8 F5 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ED754C0540, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001ED754C5840, 16 bytes long.
Data: < Ju > A0 F5 4A 75 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ED754AF5A0, 320 bytes long.
Data: <@XLu @ Lu > 40 58 4C 75 ED 01 00 00 40 05 4C 75 ED 01 00 00
{277} normal block at 0x000001ED754C5110, 16 bytes long.
Data: < _Lu > F0 5F 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ED754C5570, 16 bytes long.
Data: < _Lu > C8 5F 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ED754BF9A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001ED754C5C50, 16 bytes long.
Data: < _Lu > A0 5F 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ED754C00C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001ED754C4FD0, 16 bytes long.
Data: < ^Lu > E8 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ED754C50C0, 16 bytes long.
Data: < ^Lu > C0 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ED754C5980, 16 bytes long.
Data: < ^Lu > 98 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ED754C5070, 16 bytes long.
Data: <p^Lu > 70 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ED754C5200, 16 bytes long.
Data: <H^Lu > 48 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED754C5340, 16 bytes long.
Data: < ^Lu > 20 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ED754C4EE0, 16 bytes long.
Data: <P Lu > 50 0E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ED754C0E50, 40 bytes long.
Data: < NLu Ju > E0 4E 4C 75 ED 01 00 00 C0 F2 4A 75 ED 01 00 00
{263} normal block at 0x000001ED754C4E90, 16 bytes long.
Data: < ^Lu > 00 5E 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ED754C5D40, 16 bytes long.
Data: < ]Lu > D8 5D 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ED754C0180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001ED754C5020, 16 bytes long.
Data: < ]Lu > B0 5D 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ED754C5DB0, 992 bytes long.
Data: < PLu Lu > 20 50 4C 75 ED 01 00 00 80 01 4C 75 ED 01 00 00
{95} normal block at 0x000001ED754C0000, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001ED754BDD20, 16 bytes long.
Data: < Lu > E0 0D 4C 75 ED 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001ED754C0DE0, 40 bytes long.
Data: < Ku Lu > 20 DD 4B 75 ED 01 00 00 00 00 4C 75 ED 01 00 00
{72} normal block at 0x000001ED754BD960, 16 bytes long.
Data: < E > 80 EA 19 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001ED754BD910, 16 bytes long.
Data: <@ E > 40 E9 19 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001ED754BD9B0, 16 bytes long.
Data: < W E > F8 57 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ED754BDCD0, 16 bytes long.
Data: < W E > D8 57 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ED754BD6E0, 16 bytes long.
Data: <P E > 50 04 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ED754BE3B0, 16 bytes long.
Data: <0 E > 30 04 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ED754BD8C0, 16 bytes long.
Data: < E > E0 02 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ED754BD5F0, 16 bytes long.
Data: < E > 10 04 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ED754BE450, 16 bytes long.
Data: <p E > 70 04 16 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ED754BD870, 16 bytes long.
Data: < E > 18 C0 14 45 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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