Task 38618956
| Name | p38_A24_A11_r0_2-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND8074_1 |
| Workunit | 31563385 |
| Created | 18 Apr 2026, 17:19:34 UTC |
| Sent | 18 Apr 2026, 17:19:44 UTC |
| Report deadline | 23 Apr 2026, 17:19:44 UTC |
| Received | 18 Apr 2026, 23:41:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627914 |
| Run time | 2 hours 49 min 57 sec |
| CPU time | 2 hours 49 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,059.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.71 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:21:38 (27252): wrapper (7.9.26016): starting
13:21:38 (27252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
13:21:39 (27252): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:39 (27252): 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.
18:17:00 (44412): wrapper (7.9.26016): starting
18:17:00 (44412): 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\0\tmp already exists.
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
19:40:45 (44412): C:/Windows/system32/cmd.exe exited; CPU time 5181.531250
19:40:45 (44412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 104569112 bytes.
Dumping objects ->
{1969} normal block at 0x0000015872574300, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1958} normal block at 0x0000015872574140, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1947} normal block at 0x0000015872574060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1936} normal block at 0x00000158725741B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1925} normal block at 0x0000015872573F10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1894} normal block at 0x0000015872560770, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1883} normal block at 0x000001587255B890, 102 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) : {1880} normal block at 0x00000158725769A0, 8 bytes long.
Data: < rX > 00 00 A0 72 58 01 00 00
{1075} normal block at 0x00000158725606C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{314} normal block at 0x0000015872575D70, 8 bytes long.
Data: < nWrX > D0 6E 57 72 58 01 00 00
{305} normal block at 0x00000158725629A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{304} normal block at 0x0000015872576180, 16 bytes long.
Data: < mWrX > D8 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000015872576130, 16 bytes long.
Data: < mWrX > B0 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000158725706E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{301} normal block at 0x0000015872576630, 16 bytes long.
Data: < mWrX > 88 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000015872575C80, 16 bytes long.
Data: <`mWrX > 60 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000015872575C30, 16 bytes long.
Data: <8mWrX > 38 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000015872576950, 16 bytes long.
Data: < mWrX > 10 6D 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000158725740D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{296} normal block at 0x00000158725763B0, 16 bytes long.
Data: < UrX > F8 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001587256F900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{294} normal block at 0x0000015872576720, 16 bytes long.
Data: < UrX > D0 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000015872576360, 16 bytes long.
Data: < UrX > A8 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015872575BE0, 16 bytes long.
Data: < UrX > 80 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015872575B40, 16 bytes long.
Data: <X UrX > 58 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000158725760E0, 16 bytes long.
Data: <0 UrX > 30 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000158725769F0, 16 bytes long.
Data: < UrX > 08 F5 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000158725704A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{286} normal block at 0x0000015872576040, 16 bytes long.
Data: < UrX > E0 F4 55 72 58 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001587255F4E0, 320 bytes long.
Data: <@`WrX WrX > 40 60 57 72 58 01 00 00 A0 04 57 72 58 01 00 00
{284} normal block at 0x0000015872576900, 16 bytes long.
Data: < lWrX > F0 6C 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015872575EB0, 16 bytes long.
Data: < lWrX > C8 6C 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001587256F8A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{281} normal block at 0x0000015872575F50, 16 bytes long.
Data: < lWrX > A0 6C 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001587256FFC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{279} normal block at 0x0000015872576A40, 16 bytes long.
Data: < kWrX > E8 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015872576270, 16 bytes long.
Data: < kWrX > C0 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000158725768B0, 16 bytes long.
Data: < kWrX > 98 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015872576310, 16 bytes long.
Data: <pkWrX > 70 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015872575FA0, 16 bytes long.
Data: <HkWrX > 48 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015872575AF0, 16 bytes long.
Data: < kWrX > 20 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000015872576860, 16 bytes long.
Data: < CWrX > E0 43 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000158725743E0, 40 bytes long.
Data: <`hWrX p VrX > 60 68 57 72 58 01 00 00 70 07 56 72 58 01 00 00
{270} normal block at 0x0000015872575F00, 16 bytes long.
Data: < kWrX > 00 6B 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000158725765E0, 16 bytes long.
Data: < jWrX > D8 6A 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015872570680, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{267} normal block at 0x0000015872576810, 16 bytes long.
Data: < jWrX > B0 6A 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015872576AB0, 992 bytes long.
Data: < hWrX WrX > 10 68 57 72 58 01 00 00 80 06 57 72 58 01 00 00
{102} normal block at 0x0000015872570440, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{101} normal block at 0x000001587256E2B0, 16 bytes long.
Data: < BWrX > 20 42 57 72 58 01 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x0000015872574220, 40 bytes long.
Data: < VrX @ WrX > B0 E2 56 72 58 01 00 00 40 04 57 72 58 01 00 00
{79} normal block at 0x000001587256D8B0, 16 bytes long.
Data: < m > 80 EA 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001587256E210, 16 bytes long.
Data: <@ m > 40 E9 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001587256DE00, 16 bytes long.
Data: < W m > F8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001587256E3A0, 16 bytes long.
Data: < W m > D8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001587256D9F0, 16 bytes long.
Data: <P m > 50 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001587256DF90, 16 bytes long.
Data: <0 m > 30 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001587256D590, 16 bytes long.
Data: < m > E0 02 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001587256D810, 16 bytes long.
Data: < m > 10 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001587256D770, 16 bytes long.
Data: <p m > 70 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001587256D6D0, 16 bytes long.
Data: < m > 18 C0 10 6D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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