| Name | MCL1_A13_A22_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND6619_0 |
| Workunit | 31573790 |
| Created | 21 Apr 2026, 6:05:35 UTC |
| Sent | 21 Apr 2026, 6:05:42 UTC |
| Report deadline | 26 Apr 2026, 6:05:42 UTC |
| Received | 22 Apr 2026, 0:03:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638061 |
| Run time | 3 hours 13 min 45 sec |
| CPU time | 3 hours 12 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,398.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 454.19 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 2.91 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:49:03 (27272): wrapper (7.9.26016): starting
15:49:03 (27272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
15:49:04 (27272): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:49:04 (27272): 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.
tar: run.log: file changed as we read it
19:01:45 (27272): C:/Windows/system32/cmd.exe exited; CPU time 11579.359375
19:01:45 (27272): 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: 183085005 bytes.
Dumping objects ->
{3835227} normal block at 0x0000018E3B604B30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000018E3B604AC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x0000018E3B604740, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835194} normal block at 0x0000018E3B604970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x0000018E3B604A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835152} normal block at 0x0000018E3D36B100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835141} normal block at 0x0000018E3D37E9E0, 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) : {3835138} normal block at 0x0000018E3B5FD400, 8 bytes long.
Data: < ];Ž > 00 00 5D 3B 8E 01 00 00
{3834536} normal block at 0x0000018E3D37E720, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000018E3B5FD8B0, 8 bytes long.
Data: <PÖ^;Ž > 50 D6 5E 3B 8E 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018E3B5F1170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018E3B5F1C90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000018E3B605A00, 16 bytes long.
Data: <xd`;Ž > 78 64 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018E3B605F00, 16 bytes long.
Data: <Pd`;Ž > 50 64 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018E3B600960, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000018E3B605EB0, 16 bytes long.
Data: <(d`;Ž > 28 64 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018E3B605460, 16 bytes long.
Data: < d`;Ž > 00 64 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018E3B605DC0, 16 bytes long.
Data: <Øc`;Ž > D8 63 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018E3B605D70, 16 bytes long.
Data: <°c`;Ž > B0 63 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018E3B604890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000018E3B605C80, 16 bytes long.
Data: < í^;Ž > 18 ED 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018E3B600660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000018E3B605CD0, 16 bytes long.
Data: <ðì^;Ž > F0 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018E3B605500, 16 bytes long.
Data: <Èì^;Ž > C8 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018E3B6055F0, 16 bytes long.
Data: < ì^;Ž > A0 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018E3B605780, 16 bytes long.
Data: <xì^;Ž > 78 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018E3B605E10, 16 bytes long.
Data: <Pì^;Ž > 50 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018E3B6059B0, 16 bytes long.
Data: <(ì^;Ž > 28 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018E3B6014A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000018E3B605910, 16 bytes long.
Data: < ì^;Ž > 00 EC 5E 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018E3B5EEC00, 320 bytes long.
Data: < Y`;Ž   `;Ž > 10 59 60 3B 8E 01 00 00 A0 14 60 3B 8E 01 00 00
{273} normal block at 0x0000018E3B605820, 16 bytes long.
Data: < c`;Ž > 90 63 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018E3B605730, 16 bytes long.
Data: <hc`;Ž > 68 63 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018E3B601200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000018E3B605AA0, 16 bytes long.
Data: <@c`;Ž > 40 63 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018E3B601080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000018E3B605D20, 16 bytes long.
Data: < b`;Ž > 88 62 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018E3B605C30, 16 bytes long.
Data: <`b`;Ž > 60 62 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018E3B605640, 16 bytes long.
Data: <8b`;Ž > 38 62 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018E3B605BE0, 16 bytes long.
Data: < b`;Ž > 10 62 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018E3B6055A0, 16 bytes long.
Data: <èa`;Ž > E8 61 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018E3B6053C0, 16 bytes long.
Data: <Àa`;Ž > C0 61 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018E3B6056E0, 16 bytes long.
Data: < L`;Ž > 10 4C 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018E3B604C10, 40 bytes long.
Data: <àV`;Ž ±6=Ž > E0 56 60 3B 8E 01 00 00 00 B1 36 3D 8E 01 00 00
{259} normal block at 0x0000018E3B605550, 16 bytes long.
Data: < a`;Ž > A0 61 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018E3B605690, 16 bytes long.
Data: <xa`;Ž > 78 61 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018E3B600DE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000018E3B605410, 16 bytes long.
Data: <Pa`;Ž > 50 61 60 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000018E3B606150, 992 bytes long.
Data: < T`;Ž à `;Ž > 10 54 60 3B 8E 01 00 00 E0 0D 60 3B 8E 01 00 00
{91} normal block at 0x0000018E3B6008A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000018E3B5FD3B0, 16 bytes long.
Data: < _;Ž > 90 02 5F 3B 8E 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000018E3B5F0290, 40 bytes long.
Data: <°Ó_;Ž   `;Ž > B0 D3 5F 3B 8E 01 00 00 A0 08 60 3B 8E 01 00 00
{68} normal block at 0x0000018E3B5FD630, 16 bytes long.
Data: < ê g÷ > 80 EA 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018E3B5FD130, 16 bytes long.
Data: <@é g÷ > 40 E9 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018E3B5FD5E0, 16 bytes long.
Data: <øWÿf÷ > F8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018E3B5FCF50, 16 bytes long.
Data: <ØWÿf÷ > D8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018E3B5FD950, 16 bytes long.
Data: <P ÿf÷ > 50 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018E3B5FDA90, 16 bytes long.
Data: <0 ÿf÷ > 30 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018E3B5FD360, 16 bytes long.
Data: <à ÿf÷ > E0 02 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018E3B5FD860, 16 bytes long.
Data: < ÿf÷ > 10 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018E3B5FD900, 16 bytes long.
Data: <p ÿf÷ > 70 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018E3B5FDBD0, 16 bytes long.
Data: < Àýf÷ > 18 C0 FD 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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