Task 38623121
| Name | p38_A27_A26_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND5853_0 |
| Workunit | 31573784 |
| Created | 21 Apr 2026, 5:57:54 UTC |
| Sent | 21 Apr 2026, 5:57:58 UTC |
| Report deadline | 26 Apr 2026, 5:57:58 UTC |
| Received | 23 Apr 2026, 7:37:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649098 |
| Run time | 3 hours 9 min 7 sec |
| CPU time | 3 hours 9 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 91,069.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.38 MB |
| Peak swap size | 19.21 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:57:47 (43680): wrapper (7.9.26016): starting
10:57:47 (43680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
10:57:48 (43680): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:57:48 (43680): 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) : {3835162} normal block at 0x000001E3AA3ADE70, 8 bytes long.
Data: < 1 > 00 00 31 AA E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E3AC305A10, 1080 bytes long.
Data: < > CC B6 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E3AA3A1300, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:48:28 (50728): wrapper (7.9.26016): starting
08:48:28 (50728): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:36:42 (50728): C:/Windows/system32/cmd.exe exited; CPU time 2953.578125
09:36:42 (50728): 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: 53726332 bytes.
Dumping objects ->
{1591} normal block at 0x000001BDF02F4710, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001BDF02F4B70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x000001BDF02F4B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x000001BDF02F4E10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x000001BDF02F4DA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x000001BDF02DEB50, 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) : {1503} normal block at 0x000001BDF02F5910, 8 bytes long.
Data: < p > 00 00 70 F0 BD 01 00 00
{300} normal block at 0x000001BDF02F5E10, 8 bytes long.
Data: < g/ > 00 67 2F F0 BD 01 00 00
{291} normal block at 0x000001BDF02E20F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001BDF02F61D0, 16 bytes long.
Data: < f/ > 08 66 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BDF02F57D0, 16 bytes long.
Data: < e/ > E0 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BDF02F1330, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001BDF02F5AF0, 16 bytes long.
Data: < e/ > B8 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BDF02F6180, 16 bytes long.
Data: < e/ > 90 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BDF02F5690, 16 bytes long.
Data: <he/ > 68 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BDF02F6040, 16 bytes long.
Data: <@e/ > 40 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BDF02F4A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001BDF02F5460, 16 bytes long.
Data: <h - > 68 FC 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BDF02F11B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001BDF02F5FF0, 16 bytes long.
Data: <@ - > 40 FC 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BDF02F5730, 16 bytes long.
Data: < - > 18 FC 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BDF02F53C0, 16 bytes long.
Data: < - > F0 FB 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BDF02F5BE0, 16 bytes long.
Data: < - > C8 FB 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BDF02F55F0, 16 bytes long.
Data: < - > A0 FB 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BDF02F5FA0, 16 bytes long.
Data: <x - > 78 FB 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BDF02F0850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001BDF02F54B0, 16 bytes long.
Data: <P - > 50 FB 2D F0 BD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BDF02DFB50, 320 bytes long.
Data: < T/ P / > B0 54 2F F0 BD 01 00 00 50 08 2F F0 BD 01 00 00
{270} normal block at 0x000001BDF02F5500, 16 bytes long.
Data: < e/ > 20 65 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BDF02F5F50, 16 bytes long.
Data: < d/ > F8 64 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BDF02F0F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001BDF02F5870, 16 bytes long.
Data: < d/ > D0 64 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BDF02F07F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001BDF02F5780, 16 bytes long.
Data: < d/ > 18 64 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BDF02F5A00, 16 bytes long.
Data: < c/ > F0 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BDF02F5960, 16 bytes long.
Data: < c/ > C8 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BDF02F5D70, 16 bytes long.
Data: < c/ > A0 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BDF02F5370, 16 bytes long.
Data: <xc/ > 78 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BDF02F58C0, 16 bytes long.
Data: <Pc/ > 50 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BDF02F5AA0, 16 bytes long.
Data: < H/ > D0 48 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BDF02F48D0, 40 bytes long.
Data: < Z/ P - > A0 5A 2F F0 BD 01 00 00 50 EB 2D F0 BD 01 00 00
{256} normal block at 0x000001BDF02F5CD0, 16 bytes long.
Data: <0c/ > 30 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BDF02F5320, 16 bytes long.
Data: < c/ > 08 63 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BDF02F0A30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001BDF02F5550, 16 bytes long.
Data: < b/ > E0 62 2F F0 BD 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BDF02F62E0, 992 bytes long.
Data: <PU/ 0 / > 50 55 2F F0 BD 01 00 00 30 0A 2F F0 BD 01 00 00
{88} normal block at 0x000001BDF02F0C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001BDF02EDA60, 16 bytes long.
Data: <p . > 70 01 2E F0 BD 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001BDF02E0170, 40 bytes long.
Data: <` . / > 60 DA 2E F0 BD 01 00 00 10 0C 2F F0 BD 01 00 00
{65} normal block at 0x000001BDF02ED6F0, 16 bytes long.
Data: < > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BDF02ECF70, 16 bytes long.
Data: <@ > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BDF02ED010, 16 bytes long.
Data: < W > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BDF02ED650, 16 bytes long.
Data: < W > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BDF02ED290, 16 bytes long.
Data: <P > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BDF02ED5B0, 16 bytes long.
Data: <0 > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BDF02ED100, 16 bytes long.
Data: < > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BDF02ED380, 16 bytes long.
Data: < > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BDF02EDDD0, 16 bytes long.
Data: <p > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BDF02ECED0, 16 bytes long.
Data: < > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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