Task 38609697
| Name | p38_A08_A31_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND8770_0 |
| Workunit | 31562706 |
| Created | 15 Apr 2026, 2:07:33 UTC |
| Sent | 15 Apr 2026, 2:07:38 UTC |
| Report deadline | 20 Apr 2026, 2:07:38 UTC |
| Received | 20 Apr 2026, 10:27:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624457 |
| Run time | 1 days 0 hours 23 min 40 sec |
| CPU time | 1 days 0 hours 18 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,100.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 632.27 MB |
| Peak swap size | 3.63 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:09:07 (12984): wrapper (7.9.26016): starting
04:09:07 (12984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
04:09:08 (12984): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:09:08 (12984): 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.
11:19:48 (18772): wrapper (7.9.26016): starting
11:19:48 (18772): 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.
09:27:54 (18288): wrapper (7.9.26016): starting
09:27:54 (18288): 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.
09:33:23 (15888): wrapper (7.9.26016): starting
09:33:23 (15888): 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
21:50:16 (15888): C:/Windows/system32/cmd.exe exited; CPU time 44188.765625
21:50:16 (15888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 bytes in 8 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: 606682641 bytes.
Dumping objects ->
{1576} normal block at 0x0000011D66D96DA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x0000011D66D96BE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x0000011D66D96D30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x0000011D66D96B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x0000011D66D96F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x0000011D66D7E0E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x0000011D66D973B0, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1487} normal block at 0x0000011D66D97C50, 8 bytes long.
Data: < 3g > 00 00 33 67 1D 01 00 00
{887} normal block at 0x0000011D66D7E040, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000011D66D97D90, 8 bytes long.
Data: < f > B0 88 D9 66 1D 01 00 00
{298} normal block at 0x0000011D66D81F80, 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 0x0000011D66D97E30, 16 bytes long.
Data: < f > B8 87 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000011D66D97D40, 16 bytes long.
Data: < f > 90 87 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000011D66D8FED0, 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 0x0000011D66D97750, 16 bytes long.
Data: <h f > 68 87 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000011D66D98100, 16 bytes long.
Data: <@ f > 40 87 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000011D66D98420, 16 bytes long.
Data: < f > 18 87 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000011D66D97CF0, 16 bytes long.
Data: < f > F0 86 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000011D66D96EF0, 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 0x0000011D66D97B10, 16 bytes long.
Data: < f > 98 08 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000011D66D8FE70, 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 0x0000011D66D983D0, 16 bytes long.
Data: <p f > 70 08 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000011D66D97700, 16 bytes long.
Data: <H f > 48 08 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000011D66D980B0, 16 bytes long.
Data: < f > 20 08 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000011D66D974D0, 16 bytes long.
Data: < f > F8 07 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000011D66D976B0, 16 bytes long.
Data: < f > D0 07 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000011D66D97570, 16 bytes long.
Data: < f > A8 07 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000011D66D8F810, 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 0x0000011D66D97AC0, 16 bytes long.
Data: < f > 80 07 D8 66 1D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000011D66D80780, 320 bytes long.
Data: < z f f > C0 7A D9 66 1D 01 00 00 10 F8 D8 66 1D 01 00 00
{277} normal block at 0x0000011D66D98060, 16 bytes long.
Data: < f > D0 86 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000011D66D981F0, 16 bytes long.
Data: < f > A8 86 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000011D66D8F6F0, 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 0x0000011D66D98010, 16 bytes long.
Data: < f > 80 86 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000011D66D90110, 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 0x0000011D66D97A20, 16 bytes long.
Data: < f > C8 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000011D66D98240, 16 bytes long.
Data: < f > A0 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000011D66D97660, 16 bytes long.
Data: <x f > 78 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000011D66D97C00, 16 bytes long.
Data: <P f > 50 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000011D66D97CA0, 16 bytes long.
Data: <( f > 28 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000011D66D97980, 16 bytes long.
Data: < f > 00 85 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000011D66D97610, 16 bytes long.
Data: < n f > 80 6E D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000011D66D96E80, 40 bytes long.
Data: < v f f > 10 76 D9 66 1D 01 00 00 E0 E0 D7 66 1D 01 00 00
{263} normal block at 0x0000011D66D97FC0, 16 bytes long.
Data: < f > E0 84 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000011D66D98150, 16 bytes long.
Data: < f > B8 84 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000011D66D901D0, 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 0x0000011D66D97BB0, 16 bytes long.
Data: < f > 90 84 D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000011D66D98490, 992 bytes long.
Data: < { f f > B0 7B D9 66 1D 01 00 00 D0 01 D9 66 1D 01 00 00
{95} normal block at 0x0000011D66D8F7B0, 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 0x0000011D66D8D850, 16 bytes long.
Data: <Pl f > 50 6C D9 66 1D 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000011D66D96C50, 40 bytes long.
Data: <P f f > 50 D8 D8 66 1D 01 00 00 B0 F7 D8 66 1D 01 00 00
{72} normal block at 0x0000011D66D8DEE0, 16 bytes long.
Data: < > > 80 EA 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000011D66D8DB70, 16 bytes long.
Data: <@ > > 40 E9 0B 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000011D66D8DD50, 16 bytes long.
Data: < W > > F8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000011D66D8D990, 16 bytes long.
Data: < W > > D8 57 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000011D66D8D620, 16 bytes long.
Data: <P > > 50 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000011D66D8DE90, 16 bytes long.
Data: <0 > > 30 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000011D66D8D5D0, 16 bytes long.
Data: < > > E0 02 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000011D66D8DCB0, 16 bytes long.
Data: < > > 10 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000011D66D8D7B0, 16 bytes long.
Data: <p > > 70 04 08 3E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000011D66D8D760, 16 bytes long.
Data: < > > 18 C0 06 3E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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