Task 38598820
| Name | MCL1_A15_A23_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND3417_0 |
| Workunit | 31553872 |
| Created | 8 Apr 2026, 12:32:54 UTC |
| Sent | 8 Apr 2026, 12:33:10 UTC |
| Report deadline | 13 Apr 2026, 12:33:10 UTC |
| Received | 8 Apr 2026, 20:21:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651855 |
| Run time | 4 hours 31 min 3 sec |
| CPU time | 4 hours 3 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,773.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.71 MB |
| Peak swap size | 18.70 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:10:35 (14104): wrapper (7.9.26016): starting
15:10:35 (14104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
15:10:37 (14104): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:10:37 (14104): 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\26\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\26\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.
17:01:14 (12184): wrapper (7.9.26016): starting
17:01:14 (12184): 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\26\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:46:41 (13208): wrapper (7.9.26016): starting
17:46:41 (13208): 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\26\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:51:27 (4020): wrapper (7.9.26016): starting
17:51:27 (4020): 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\26\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:21:03 (4020): C:/Windows/system32/cmd.exe exited; CPU time 14618.093750
22:21:03 (4020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 209032231 bytes.
Dumping objects ->
{1580} normal block at 0x0000000000482EF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x0000000000483120, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x0000000000482E80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1547} normal block at 0x0000000000482FD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1536} normal block at 0x0000000000483350, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1505} normal block at 0x000000000047C1F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1494} normal block at 0x000000000046B120, 140 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) : {1491} normal block at 0x0000000000481D20, 8 bytes long.
Data: < E > 00 00 45 00 00 00 00 00
{889} normal block at 0x000000000046E8A0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{297} normal block at 0x00000000004823B0, 8 bytes long.
Data: < 8H > 10 38 48 00 00 00 00 00
{288} normal block at 0x0000000000476A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x00000000004826D0, 16 bytes long.
Data: < +H > 08 2B 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000000004821D0, 16 bytes long.
Data: < *H > E0 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000000000480780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x0000000000481A00, 16 bytes long.
Data: < *H > B8 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000000000481E60, 16 bytes long.
Data: < *H > 90 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000000000481B90, 16 bytes long.
Data: <h*H > 68 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000000000481DC0, 16 bytes long.
Data: <@*H > 40 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000000000482E10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x0000000000481AF0, 16 bytes long.
Data: < G > 88 C1 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000000004809C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000000000482400, 16 bytes long.
Data: <` G > 60 C1 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000000000482130, 16 bytes long.
Data: <8 G > 38 C1 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000000000482180, 16 bytes long.
Data: < G > 10 C1 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000000000481B40, 16 bytes long.
Data: < G > E8 C0 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000000004820E0, 16 bytes long.
Data: < G > C0 C0 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000000000481F00, 16 bytes long.
Data: < G > 98 C0 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000000000480E40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x00000000004822C0, 16 bytes long.
Data: <p G > 70 C0 47 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000000000047C070, 320 bytes long.
Data: < "H @ H > C0 22 48 00 00 00 00 00 40 0E 48 00 00 00 00 00
{267} normal block at 0x0000000000481CD0, 16 bytes long.
Data: < *H > 20 2A 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000000000482680, 16 bytes long.
Data: < )H > F8 29 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000000000480FC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x0000000000482630, 16 bytes long.
Data: < )H > D0 29 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000000000480CC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x0000000000482540, 16 bytes long.
Data: < )H > 18 29 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000000000481870, 16 bytes long.
Data: < (H > F0 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000000000481D70, 16 bytes long.
Data: < (H > C8 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000000004825E0, 16 bytes long.
Data: < (H > A0 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000000000481C30, 16 bytes long.
Data: <x(H > 78 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000000000481960, 16 bytes long.
Data: <P(H > 50 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000000000482220, 16 bytes long.
Data: < F > 90 CE 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000000000046CE90, 40 bytes long.
Data: < "H G > 20 22 48 00 00 00 00 00 F0 C1 47 00 00 00 00 00
{253} normal block at 0x00000000004819B0, 16 bytes long.
Data: <0(H > 30 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000000000481820, 16 bytes long.
Data: < (H > 08 28 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000000004810E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x0000000000481BE0, 16 bytes long.
Data: < 'H > E0 27 48 00 00 00 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000000004827E0, 992 bytes long.
Data: < H H > E0 1B 48 00 00 00 00 00 E0 10 48 00 00 00 00 00
{85} normal block at 0x0000000000481140, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000000000047C5E0, 16 bytes long.
Data: < F > A0 C2 46 00 00 00 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000000000046C2A0, 40 bytes long.
Data: < G @ H > E0 C5 47 00 00 00 00 00 40 11 48 00 00 00 00 00
{62} normal block at 0x000000000047CB30, 16 bytes long.
Data: < > 80 EA 1E BF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000000000047C9A0, 16 bytes long.
Data: <@ > 40 E9 1E BF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000000000047CA90, 16 bytes long.
Data: < W > F8 57 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000000000047CD10, 16 bytes long.
Data: < W > D8 57 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000000000047C680, 16 bytes long.
Data: <P > 50 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000000000047D0D0, 16 bytes long.
Data: <0 > 30 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000000000047CC20, 16 bytes long.
Data: < > E0 02 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000000000047D030, 16 bytes long.
Data: < > 10 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000000000047C950, 16 bytes long.
Data: <p > 70 04 1B BF F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000000000047CF90, 16 bytes long.
Data: < > 18 C0 19 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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