Task 38645182
| Name | p38_3_A24_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND0908_2 |
| Workunit | 31590072 |
| Created | 14 May 2026, 3:32:52 UTC |
| Sent | 14 May 2026, 3:32:55 UTC |
| Report deadline | 19 May 2026, 3:32:55 UTC |
| Received | 15 May 2026, 0:21:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617107 |
| Run time | 15 hours 24 min 52 sec |
| CPU time | 11 hours 15 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,352.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.49 MB |
| Peak swap size | 8.34 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:37:38 (33372): wrapper (7.9.26016): starting
23:37:38 (33372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
23:37:40 (33372): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:37:40 (33372): 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\13\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\13\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) : {3835401} normal block at 0x00000114997EEB00, 8 bytes long.
Data: < > 00 00 C0 99 14 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001149981AA10, 1080 bytes long.
Data: <`w > 60 77 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000114997F0B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:00:00 (29752): wrapper (7.9.26016): starting
05:00:00 (29752): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:20:26 (29752): C:/Windows/system32/cmd.exe exited; CPU time 40527.796875
20:20:26 (29752): 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: 1029996183 bytes.
Dumping objects ->
{1834} normal block at 0x000002035F0B5FD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1823} normal block at 0x000002035F0B6040, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1812} normal block at 0x000002035F0B5F60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1801} normal block at 0x000002035F0B5B00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x000002035F0B5A20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1759} normal block at 0x000002035F09B500, 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) : {1746} normal block at 0x000002035F0B63C0, 8 bytes long.
Data: < _ > 00 00 02 5F 03 02 00 00
{306} normal block at 0x000002035F0B6CD0, 8 bytes long.
Data: < v _ > 10 76 0B 5F 03 02 00 00
{297} normal block at 0x000002035F0A7780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002035F0B66E0, 16 bytes long.
Data: < u _ > 18 75 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002035F0B6F50, 16 bytes long.
Data: < t _ > F0 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002035F0B0F70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002035F0B7130, 16 bytes long.
Data: < t _ > C8 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002035F0B6B40, 16 bytes long.
Data: < t _ > A0 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002035F0B6910, 16 bytes long.
Data: <xt _ > 78 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002035F0B6F00, 16 bytes long.
Data: <Pt _ > 50 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002035F0B60B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002035F0B65A0, 16 bytes long.
Data: < _ > 08 9F 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002035F0B0BB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002035F0B6B90, 16 bytes long.
Data: < _ > E0 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002035F0B6EB0, 16 bytes long.
Data: < _ > B8 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002035F0B6E10, 16 bytes long.
Data: < _ > 90 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002035F0B70E0, 16 bytes long.
Data: <h _ > 68 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002035F0B6AF0, 16 bytes long.
Data: <@ _ > 40 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002035F0B6870, 16 bytes long.
Data: < _ > 18 9E 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002035F0B13F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002035F0B6FF0, 16 bytes long.
Data: < _ > F0 9D 0A 5F 03 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002035F0A9DF0, 320 bytes long.
Data: < o _ _ > F0 6F 0B 5F 03 02 00 00 F0 13 0B 5F 03 02 00 00
{276} normal block at 0x000002035F0B6550, 16 bytes long.
Data: <0t _ > 30 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002035F0B6690, 16 bytes long.
Data: < t _ > 08 74 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002035F0B10F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002035F0B6D70, 16 bytes long.
Data: < s _ > E0 73 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002035F0B1390, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002035F0B6DC0, 16 bytes long.
Data: <(s _ > 28 73 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002035F0B7090, 16 bytes long.
Data: < s _ > 00 73 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002035F0B68C0, 16 bytes long.
Data: < r _ > D8 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002035F0B6780, 16 bytes long.
Data: < r _ > B0 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002035F0B6820, 16 bytes long.
Data: < r _ > 88 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002035F0B6640, 16 bytes long.
Data: <`r _ > 60 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002035F0B6A50, 16 bytes long.
Data: < ^ _ > 80 5E 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002035F0B5E80, 40 bytes long.
Data: <Pj _ _ > 50 6A 0B 5F 03 02 00 00 00 B5 09 5F 03 02 00 00
{262} normal block at 0x000002035F0B65F0, 16 bytes long.
Data: <@r _ > 40 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002035F0B6AA0, 16 bytes long.
Data: < r _ > 18 72 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002035F0B1090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002035F0B6A00, 16 bytes long.
Data: < q _ > F0 71 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002035F0B71F0, 992 bytes long.
Data: < j _ _ > 00 6A 0B 5F 03 02 00 00 90 10 0B 5F 03 02 00 00
{94} normal block at 0x000002035F0B0CD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002035F0AF930, 16 bytes long.
Data: < Z _ > 90 5A 0B 5F 03 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002035F0B5A90, 40 bytes long.
Data: <0 _ _ > 30 F9 0A 5F 03 02 00 00 D0 0C 0B 5F 03 02 00 00
{71} normal block at 0x000002035F0AF890, 16 bytes long.
Data: < Ok > 80 EA 4F 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002035F0B0560, 16 bytes long.
Data: <@ Ok > 40 E9 4F 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002035F0AF840, 16 bytes long.
Data: < WLk > F8 57 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002035F0B04C0, 16 bytes long.
Data: < WLk > D8 57 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002035F0B0150, 16 bytes long.
Data: <P Lk > 50 04 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002035F0AF7F0, 16 bytes long.
Data: <0 Lk > 30 04 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002035F0AF700, 16 bytes long.
Data: < Lk > E0 02 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002035F0B0470, 16 bytes long.
Data: < Lk > 10 04 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002035F0AFA20, 16 bytes long.
Data: <p Lk > 70 04 4C 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002035F0AF7A0, 16 bytes long.
Data: < Jk > 18 C0 4A 6B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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