Task 38645044
| Name | BACE_A29_A10_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND9448_0 |
| Workunit | 31590170 |
| Created | 12 May 2026, 1:00:46 UTC |
| Sent | 12 May 2026, 1:00:52 UTC |
| Report deadline | 17 May 2026, 1:00:52 UTC |
| Received | 12 May 2026, 20:49:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629300 |
| Run time | 3 hours 49 min 10 sec |
| CPU time | 3 hours 49 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,156.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.04 MB |
| Peak swap size | 12.88 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:02:04 (19844): wrapper (7.9.26016): starting
15:02:04 (19844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A10_0.pdb
QB_A29_A10_0.xml
QB_A29_A10.inpcrd
QB_A29_A10_input.yaml
QB_A29_A10.pdb
QB_A29_A10.prmtop
QB_A29_A10_sys.xml
run.bat
run.sh
15:02:05 (19844): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:02:05 (19844): 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\6\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\6\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.
19:49:44 (21196): wrapper (7.9.26016): starting
19:49:44 (21196): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
06:59:06 (11500): wrapper (7.9.26016): starting
06:59:06 (11500): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:48:14 (11500): C:/Windows/system32/cmd.exe exited; CPU time 13749.203125
10:48:14 (11500): 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: 276959688 bytes.
Dumping objects ->
{1774} normal block at 0x000002111C114BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000002111C114840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1752} normal block at 0x000002111C114A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1741} normal block at 0x000002111C114A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1730} normal block at 0x000002111C114920, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1699} normal block at 0x000002111C0FE8B0, 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) : {1686} normal block at 0x000002111C115CD0, 8 bytes long.
Data: < > 00 00 0C 1C 11 02 00 00
{309} normal block at 0x000002111C115E10, 8 bytes long.
Data: < h > 90 68 11 1C 11 02 00 00
{300} normal block at 0x000002111C0FF9B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002111C1157D0, 16 bytes long.
Data: < g > 98 67 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002111C115730, 16 bytes long.
Data: <pg > 70 67 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002111C10EEF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002111C116220, 16 bytes long.
Data: <Hg > 48 67 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002111C1156E0, 16 bytes long.
Data: < g > 20 67 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002111C115960, 16 bytes long.
Data: < f > F8 66 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002111C116360, 16 bytes long.
Data: < f > D0 66 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002111C114B50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002111C116130, 16 bytes long.
Data: <h > 68 0A 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002111C10E350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002111C115AF0, 16 bytes long.
Data: <@ > 40 0A 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002111C115870, 16 bytes long.
Data: < > 18 0A 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002111C115780, 16 bytes long.
Data: < > F0 09 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002111C1155F0, 16 bytes long.
Data: < > C8 09 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002111C115690, 16 bytes long.
Data: < > A0 09 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002111C1155A0, 16 bytes long.
Data: <x > 78 09 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002111C10E650, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002111C1163B0, 16 bytes long.
Data: <P > 50 09 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002111C100950, 320 bytes long.
Data: < c P > B0 63 11 1C 11 02 00 00 50 E6 10 1C 11 02 00 00
{279} normal block at 0x000002111C115FF0, 16 bytes long.
Data: < f > B0 66 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002111C115E60, 16 bytes long.
Data: < f > 88 66 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002111C10E290, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002111C1161D0, 16 bytes long.
Data: <`f > 60 66 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002111C10E5F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002111C115910, 16 bytes long.
Data: < e > A8 65 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002111C115AA0, 16 bytes long.
Data: < e > 80 65 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002111C115FA0, 16 bytes long.
Data: <Xe > 58 65 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002111C116400, 16 bytes long.
Data: <0e > 30 65 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002111C116310, 16 bytes long.
Data: < e > 08 65 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002111C1162C0, 16 bytes long.
Data: < d > E0 64 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002111C1154B0, 16 bytes long.
Data: < I > 90 49 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002111C114990, 40 bytes long.
Data: < T > B0 54 11 1C 11 02 00 00 B0 E8 0F 1C 11 02 00 00
{265} normal block at 0x000002111C115550, 16 bytes long.
Data: < d > C0 64 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002111C115640, 16 bytes long.
Data: < d > 98 64 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002111C10EB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002111C115F00, 16 bytes long.
Data: <pd > 70 64 11 1C 11 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002111C116470, 992 bytes long.
Data: < _ > 00 5F 11 1C 11 02 00 00 90 EB 10 1C 11 02 00 00
{97} normal block at 0x000002111C10EE90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002111C110800, 16 bytes long.
Data: < > E0 08 10 1C 11 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002111C1008E0, 40 bytes long.
Data: < > 00 08 11 1C 11 02 00 00 90 EE 10 1C 11 02 00 00
{74} normal block at 0x000002111C1105D0, 16 bytes long.
Data: < K > 80 EA 7F 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002111C1107B0, 16 bytes long.
Data: <@ K > 40 E9 7F 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002111C10FF90, 16 bytes long.
Data: < W|K > F8 57 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002111C110210, 16 bytes long.
Data: < W|K > D8 57 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002111C110760, 16 bytes long.
Data: <P |K > 50 04 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002111C110580, 16 bytes long.
Data: <0 |K > 30 04 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002111C110440, 16 bytes long.
Data: < |K > E0 02 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002111C110030, 16 bytes long.
Data: < |K > 10 04 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002111C10FEA0, 16 bytes long.
Data: <p |K > 70 04 7C 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002111C110710, 16 bytes long.
Data: < zK > 18 C0 7A 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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