Task 38638100
| Name | BACE_A29_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND5943_0 |
| Workunit | 31585965 |
| Created | 30 Apr 2026, 1:02:59 UTC |
| Sent | 30 Apr 2026, 1:03:04 UTC |
| Report deadline | 5 May 2026, 1:03:04 UTC |
| Received | 30 Apr 2026, 23:07:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 3 hours 14 min 56 sec |
| CPU time | 3 hours 14 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.71 MB |
| Peak swap size | 9.80 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:31:08 (2352): wrapper (7.9.26016): starting
21:31:08 (2352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
21:31:09 (2352): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:09 (2352): 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\1\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\1\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.
23:31:04 (22872): wrapper (7.9.26016): starting
23:31:04 (22872): 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\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:07:18 (22872): C:/Windows/system32/cmd.exe exited; CPU time 5911.953125
01:07:18 (22872): 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: 88062762 bytes.
Dumping objects ->
{1873} normal block at 0x00000195CE5D0740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1862} normal block at 0x00000195CE5D0660, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x00000195CE5D0580, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1840} normal block at 0x00000195CE5D0900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x00000195CE5D04A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1798} normal block at 0x00000195CE5C08A0, 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) : {1785} normal block at 0x00000195CE5D5750, 8 bytes long.
Data: < > 00 00 AB CE 95 01 00 00
{309} normal block at 0x00000195CE5D6240, 8 bytes long.
Data: <`h] > 60 68 5D CE 95 01 00 00
{300} normal block at 0x00000195CE5C2600, 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 0x00000195CE5D5A20, 16 bytes long.
Data: <hg] > 68 67 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000195CE5D5980, 16 bytes long.
Data: <@g] > 40 67 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000195CE5D1190, 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 0x00000195CE5D5700, 16 bytes long.
Data: < g] > 18 67 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000195CE5D6010, 16 bytes long.
Data: < f] > F0 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000195CE5D5610, 16 bytes long.
Data: < f] > C8 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000195CE5D5FC0, 16 bytes long.
Data: < f] > A0 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000195CE5D0510, 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 0x00000195CE5D55C0, 16 bytes long.
Data: <( [ > 28 FF 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000195CE5D1250, 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 0x00000195CE5D61F0, 16 bytes long.
Data: < [ > 00 FF 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000195CE5D5890, 16 bytes long.
Data: < [ > D8 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000195CE5D5480, 16 bytes long.
Data: < [ > B0 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000195CE5D5930, 16 bytes long.
Data: < [ > 88 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000195CE5D61A0, 16 bytes long.
Data: <` [ > 60 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000195CE5D59D0, 16 bytes long.
Data: <8 [ > 38 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000195CE5D0BF0, 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 0x00000195CE5D58E0, 16 bytes long.
Data: < [ > 10 FE 5B CE 95 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000195CE5BFE10, 320 bytes long.
Data: < X] ] > E0 58 5D CE 95 01 00 00 F0 0B 5D CE 95 01 00 00
{279} normal block at 0x00000195CE5D5660, 16 bytes long.
Data: < f] > 80 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000195CE5D5CA0, 16 bytes long.
Data: <Xf] > 58 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000195CE5D1370, 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 0x00000195CE5D5840, 16 bytes long.
Data: <0f] > 30 66 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000195CE5D0E30, 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 0x00000195CE5D6330, 16 bytes long.
Data: <xe] > 78 65 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000195CE5D56B0, 16 bytes long.
Data: <Pe] > 50 65 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000195CE5D62E0, 16 bytes long.
Data: <(e] > 28 65 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000195CE5D5570, 16 bytes long.
Data: < e] > 00 65 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000195CE5D5F20, 16 bytes long.
Data: < d] > D8 64 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000195CE5D5520, 16 bytes long.
Data: < d] > B0 64 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000195CE5D5A70, 16 bytes long.
Data: < ] > F0 05 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000195CE5D05F0, 40 bytes long.
Data: <pZ] \ > 70 5A 5D CE 95 01 00 00 A0 08 5C CE 95 01 00 00
{265} normal block at 0x00000195CE5D6380, 16 bytes long.
Data: < d] > 90 64 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000195CE5D54D0, 16 bytes long.
Data: <hd] > 68 64 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000195CE5D1490, 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 0x00000195CE5D57F0, 16 bytes long.
Data: <@d] > 40 64 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000195CE5D6440, 992 bytes long.
Data: < W] ] > F0 57 5D CE 95 01 00 00 90 14 5D CE 95 01 00 00
{97} normal block at 0x00000195CE5D0B30, 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 0x00000195CE5CD640, 16 bytes long.
Data: < ] > 90 08 5D CE 95 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000195CE5D0890, 40 bytes long.
Data: <@ \ 0 ] > 40 D6 5C CE 95 01 00 00 30 0B 5D CE 95 01 00 00
{74} normal block at 0x00000195CE5CE040, 16 bytes long.
Data: < > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000195CE5CD2D0, 16 bytes long.
Data: <@ > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000195CE5CDEB0, 16 bytes long.
Data: < W > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000195CE5CDC30, 16 bytes long.
Data: < W > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000195CE5CDD70, 16 bytes long.
Data: <P > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000195CE5CD870, 16 bytes long.
Data: <0 > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000195CE5CD1E0, 16 bytes long.
Data: < > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000195CE5CD7D0, 16 bytes long.
Data: < > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000195CE5CD140, 16 bytes long.
Data: <p > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000195CE5CDAF0, 16 bytes long.
Data: < > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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