Task 38602044
| Name | BACE_A30_A20_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND0734_2 |
| Workunit | 31556504 |
| Created | 9 Apr 2026, 20:42:34 UTC |
| Sent | 9 Apr 2026, 20:42:38 UTC |
| Report deadline | 14 Apr 2026, 20:42:38 UTC |
| Received | 10 Apr 2026, 19:31:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623100 |
| Run time | 3 hours 24 min 11 sec |
| CPU time | 3 hours 20 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,119.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 693.50 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:29:29 (17236): wrapper (7.9.26016): starting
05:29:29 (17236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
05:29:31 (17236): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:29:31 (17236): 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\24\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\24\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.
19:06:41 (14276): wrapper (7.9.26016): starting
19:06:41 (14276): 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\24\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
22:30:51 (14276): C:/Windows/system32/cmd.exe exited; CPU time 12037.046875
22:30:51 (14276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 209558419 bytes.
Dumping objects ->
{1907} normal block at 0x000001F204694990, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1896} normal block at 0x000001F204694D80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1885} normal block at 0x000001F204694920, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1874} normal block at 0x000001F204694C30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1863} normal block at 0x000001F204694760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1832} normal block at 0x000001F2046804F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1821} normal block at 0x000001F204681400, 255 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) : {1818} normal block at 0x000001F204696FA0, 8 bytes long.
Data: < > 00 00 B2 04 F2 01 00 00
{1065} normal block at 0x000001F204681B80, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001F204696C30, 8 bytes long.
Data: < vi > B0 76 69 04 F2 01 00 00
{302} normal block at 0x000001F2046825D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001F2046969B0, 16 bytes long.
Data: < ui > B8 75 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F204696500, 16 bytes long.
Data: < ui > 90 75 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F2046902C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001F204696D20, 16 bytes long.
Data: <hui > 68 75 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F204696F50, 16 bytes long.
Data: <@ui > 40 75 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F204696CD0, 16 bytes long.
Data: < ui > 18 75 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F204696AF0, 16 bytes long.
Data: < ti > F0 74 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F204694B50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001F204696690, 16 bytes long.
Data: < g > E8 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F204690C80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001F204696460, 16 bytes long.
Data: < g > C0 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F2046966E0, 16 bytes long.
Data: < g > 98 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F204696960, 16 bytes long.
Data: <p g > 70 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F204696410, 16 bytes long.
Data: <H g > 48 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F204696F00, 16 bytes long.
Data: < g > 20 F8 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F2046963C0, 16 bytes long.
Data: < g > F8 F7 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F204690BC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001F204696370, 16 bytes long.
Data: < g > D0 F7 67 04 F2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F20467F7D0, 320 bytes long.
Data: <pci i > 70 63 69 04 F2 01 00 00 C0 0B 69 04 F2 01 00 00
{281} normal block at 0x000001F204696910, 16 bytes long.
Data: < ti > D0 74 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F204696EB0, 16 bytes long.
Data: < ti > A8 74 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F2046905C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001F204696870, 16 bytes long.
Data: < ti > 80 74 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F204690C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001F204696320, 16 bytes long.
Data: < si > C8 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F2046965F0, 16 bytes long.
Data: < si > A0 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F2046971D0, 16 bytes long.
Data: <xsi > 78 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F204696BE0, 16 bytes long.
Data: <Psi > 50 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F2046962D0, 16 bytes long.
Data: <(si > 28 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F204697220, 16 bytes long.
Data: < si > 00 73 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F204697180, 16 bytes long.
Data: < Ki > C0 4B 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F204694BC0, 40 bytes long.
Data: < qi h > 80 71 69 04 F2 01 00 00 F0 04 68 04 F2 01 00 00
{267} normal block at 0x000001F2046964B0, 16 bytes long.
Data: < ri > E0 72 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F204696E10, 16 bytes long.
Data: < ri > B8 72 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F204690E60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001F2046968C0, 16 bytes long.
Data: < ri > 90 72 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F204697290, 992 bytes long.
Data: < hi ` i > C0 68 69 04 F2 01 00 00 60 0E 69 04 F2 01 00 00
{99} normal block at 0x000001F2046904A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001F20468DFB0, 16 bytes long.
Data: < Ji > E0 4A 69 04 F2 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001F204694AE0, 40 bytes long.
Data: < h i > B0 DF 68 04 F2 01 00 00 A0 04 69 04 F2 01 00 00
{76} normal block at 0x000001F20468E960, 16 bytes long.
Data: < & > 80 EA B4 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001F20468E910, 16 bytes long.
Data: <@ & > 40 E9 B4 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F20468E1E0, 16 bytes long.
Data: < W & > F8 57 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F20468DCE0, 16 bytes long.
Data: < W & > D8 57 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F20468E780, 16 bytes long.
Data: <P & > 50 04 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F20468DDD0, 16 bytes long.
Data: <0 & > 30 04 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F20468DE70, 16 bytes long.
Data: < & > E0 02 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F20468E050, 16 bytes long.
Data: < & > 10 04 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F20468DC90, 16 bytes long.
Data: <p & > 70 04 B1 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F20468E0F0, 16 bytes long.
Data: < & > 18 C0 AF 26 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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