Task 38637401
| Name | BACE_A04_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND6134_1 |
| Workunit | 31585404 |
| Created | 29 Apr 2026, 15:41:49 UTC |
| Sent | 29 Apr 2026, 15:41:54 UTC |
| Report deadline | 4 May 2026, 15:41:54 UTC |
| Received | 30 Apr 2026, 16:14:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 3 hours 46 min 1 sec |
| CPU time | 3 hours 46 min 1 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 | 649.06 MB |
| Peak swap size | 9.80 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:05:55 (5824): wrapper (7.9.26016): starting
03:05:55 (5824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
03:05:56 (5824): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:05:56 (5824): 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.
15:30:14 (21144): wrapper (7.9.26016): starting
15:30:14 (21144): 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
18:13:54 (21144): C:/Windows/system32/cmd.exe exited; CPU time 9945.109375
18:13:54 (21144): 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: 152441446 bytes.
Dumping objects ->
{1873} normal block at 0x00000240EEA60740, 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 0x00000240EEA60970, 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 0x00000240EEA605F0, 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 0x00000240EEA602E0, 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 0x00000240EEA60660, 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 0x00000240EEA508A0, 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 0x00000240EEA65DE0, 8 bytes long.
Data: < @ > 00 00 0F EF 40 02 00 00
{309} normal block at 0x00000240EEA65CF0, 8 bytes long.
Data: <`h @ > 60 68 A6 EE 40 02 00 00
{300} normal block at 0x00000240EEA52210, 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 0x00000240EEA660B0, 16 bytes long.
Data: <hg @ > 68 67 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000240EEA65520, 16 bytes long.
Data: <@g @ > 40 67 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000240EEA61730, 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 0x00000240EEA65D90, 16 bytes long.
Data: < g @ > 18 67 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000240EEA654D0, 16 bytes long.
Data: < f @ > F0 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000240EEA65D40, 16 bytes long.
Data: < f @ > C8 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000240EEA66060, 16 bytes long.
Data: < f @ > A0 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000240EEA60820, 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 0x00000240EEA66240, 16 bytes long.
Data: <( @ > 28 FF A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000240EEA61250, 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 0x00000240EEA65F20, 16 bytes long.
Data: < @ > 00 FF A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000240EEA65CA0, 16 bytes long.
Data: < @ > D8 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000240EEA661F0, 16 bytes long.
Data: < @ > B0 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000240EEA65C50, 16 bytes long.
Data: < @ > 88 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000240EEA65C00, 16 bytes long.
Data: <` @ > 60 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000240EEA656B0, 16 bytes long.
Data: <8 @ > 38 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000240EEA61070, 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 0x00000240EEA65930, 16 bytes long.
Data: < @ > 10 FE A4 EE 40 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000240EEA4FE10, 320 bytes long.
Data: <0Y @ p @ > 30 59 A6 EE 40 02 00 00 70 10 A6 EE 40 02 00 00
{279} normal block at 0x00000240EEA65A70, 16 bytes long.
Data: < f @ > 80 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000240EEA65570, 16 bytes long.
Data: <Xf @ > 58 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000240EEA60D10, 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 0x00000240EEA66380, 16 bytes long.
Data: <0f @ > 30 66 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000240EEA60E30, 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 0x00000240EEA65840, 16 bytes long.
Data: <xe @ > 78 65 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000240EEA65480, 16 bytes long.
Data: <Pe @ > 50 65 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000240EEA65A20, 16 bytes long.
Data: <(e @ > 28 65 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000240EEA65BB0, 16 bytes long.
Data: < e @ > 00 65 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000240EEA65750, 16 bytes long.
Data: < d @ > D8 64 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000240EEA65B60, 16 bytes long.
Data: < d @ > B0 64 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000240EEA65660, 16 bytes long.
Data: < @ > B0 07 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000240EEA607B0, 40 bytes long.
Data: <`V @ @ > 60 56 A6 EE 40 02 00 00 A0 08 A5 EE 40 02 00 00
{265} normal block at 0x00000240EEA65AC0, 16 bytes long.
Data: < d @ > 90 64 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000240EEA65B10, 16 bytes long.
Data: <hd @ > 68 64 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000240EEA61190, 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 0x00000240EEA66150, 16 bytes long.
Data: <@d @ > 40 64 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000240EEA66440, 992 bytes long.
Data: <Pa @ @ > 50 61 A6 EE 40 02 00 00 90 11 A6 EE 40 02 00 00
{97} normal block at 0x00000240EEA60C50, 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 0x00000240EEA5D280, 16 bytes long.
Data: <p @ > 70 02 A6 EE 40 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000240EEA60270, 40 bytes long.
Data: < @ P @ > 80 D2 A5 EE 40 02 00 00 50 0C A6 EE 40 02 00 00
{74} normal block at 0x00000240EEA5D960, 16 bytes long.
Data: < > 80 EA 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000240EEA5E040, 16 bytes long.
Data: <@ > 40 E9 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000240EEA5DD20, 16 bytes long.
Data: < W > F8 57 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000240EEA5D5F0, 16 bytes long.
Data: < W > D8 57 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000240EEA5D9B0, 16 bytes long.
Data: <P > 50 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000240EEA5D550, 16 bytes long.
Data: <0 > 30 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000240EEA5D8C0, 16 bytes long.
Data: < > E0 02 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000240EEA5DA50, 16 bytes long.
Data: < > 10 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000240EEA5DAF0, 16 bytes long.
Data: <p > 70 04 17 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000240EEA5D320, 16 bytes long.
Data: < > 18 C0 15 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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