Task 38629227
| Name | MCL1_RE_A42_A17_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND1534_0 |
| Workunit | 31578741 |
| Created | 25 Apr 2026, 2:07:46 UTC |
| Sent | 25 Apr 2026, 2:08:15 UTC |
| Report deadline | 30 Apr 2026, 2:08:15 UTC |
| Received | 25 Apr 2026, 20:38:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648092 |
| Run time | 2 hours 5 min 1 sec |
| CPU time | 2 hours 5 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 501.49 MB |
| Peak swap size | 12.66 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:35:29 (10600): wrapper (7.9.26016): starting
13:35:29 (10600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A17_0.pdb
QB_A42_A17_0.xml
QB_A42_A17.inpcrd
QB_A42_A17_input.yaml
QB_A42_A17.pdb
QB_A42_A17.prmtop
QB_A42_A17_sys.xml
run.bat
run.sh
13:35:30 (10600): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:35:30 (10600): 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
15:34:55 (10600): C:/Windows/system32/cmd.exe exited; CPU time 7501.843750
15:34:55 (10600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 82928395 bytes.
Dumping objects ->
{3835567} normal block at 0x000001E4927E3D30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001E4927E3E80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001E4927E3BE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001E4927E3B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001E4927E4200, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001E4944E57F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001E4927CD5E0, 235 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) : {3835478} normal block at 0x000001E4927DDAE0, 8 bytes long.
Data: < w’ä > 00 00 77 92 E4 01 00 00
{3834701} normal block at 0x000001E4927CD710, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001E4927DCF50, 8 bytes long.
Data: < ë‹’ä > 20 EB 8B 92 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E4927D11E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E4927D18F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001E4927E5180, 16 bytes long.
Data: <X_~’ä > 58 5F 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4927E50E0, 16 bytes long.
Data: <0_~’ä > 30 5F 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4927E07D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001E4927E4B90, 16 bytes long.
Data: < _~’ä > 08 5F 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4927E4B40, 16 bytes long.
Data: <à^~’ä > E0 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E4927E4FF0, 16 bytes long.
Data: <¸^~’ä > B8 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4927E4F00, 16 bytes long.
Data: < ^~’ä > 90 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E4927CDA50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001E4927E4FA0, 16 bytes long.
Data: < ð|’ä > 88 F0 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E4927E09B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001E4927E4EB0, 16 bytes long.
Data: <`ð|’ä > 60 F0 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4927E48C0, 16 bytes long.
Data: <8ð|’ä > 38 F0 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4927E5220, 16 bytes long.
Data: < ð|’ä > 10 F0 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4927E4C80, 16 bytes long.
Data: <èï|’ä > E8 EF 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4927E5090, 16 bytes long.
Data: <Àï|’ä > C0 EF 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4927E4E60, 16 bytes long.
Data: < ï|’ä > 98 EF 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4927E1190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001E4927E4AF0, 16 bytes long.
Data: <pï|’ä > 70 EF 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E4927CEF70, 320 bytes long.
Data: <ðJ~’ä ~’ä > F0 4A 7E 92 E4 01 00 00 90 11 7E 92 E4 01 00 00
{272} normal block at 0x000001E4927E5450, 16 bytes long.
Data: <p^~’ä > 70 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E4927E4A00, 16 bytes long.
Data: <H^~’ä > 48 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E4927E11F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001E4927E5310, 16 bytes long.
Data: < ^~’ä > 20 5E 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4927E0650, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001E4927E4D20, 16 bytes long.
Data: <h]~’ä > 68 5D 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4927E4DC0, 16 bytes long.
Data: <@]~’ä > 40 5D 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4927E4AA0, 16 bytes long.
Data: < ]~’ä > 18 5D 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E4927E4BE0, 16 bytes long.
Data: <ð\~’ä > F0 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4927E5540, 16 bytes long.
Data: <È\~’ä > C8 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4927E4D70, 16 bytes long.
Data: < \~’ä > A0 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E4927E4F50, 16 bytes long.
Data: < Ä|’ä > 20 C4 7C 92 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E4927CC420, 40 bytes long.
Data: <PO~’ä ðWN”ä > 50 4F 7E 92 E4 01 00 00 F0 57 4E 94 E4 01 00 00
{258} normal block at 0x000001E4927E53B0, 16 bytes long.
Data: < \~’ä > 80 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E4927E49B0, 16 bytes long.
Data: <X\~’ä > 58 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E4927E0FB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001E4927E4A50, 16 bytes long.
Data: <0\~’ä > 30 5C 7E 92 E4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E4927E5C30, 992 bytes long.
Data: <PJ~’ä ° ~’ä > 50 4A 7E 92 E4 01 00 00 B0 0F 7E 92 E4 01 00 00
{90} normal block at 0x000001E4927E0D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001E4927DD4A0, 16 bytes long.
Data: <àW}’ä > E0 57 7D 92 E4 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001E4927D57E0, 40 bytes long.
Data: < Ô}’ä p ~’ä > A0 D4 7D 92 E4 01 00 00 70 0D 7E 92 E4 01 00 00
{67} normal block at 0x000001E4927DDD60, 16 bytes long.
Data: < ê²_ö > 80 EA B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E4927DD950, 16 bytes long.
Data: <@é²_ö > 40 E9 B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4927DDB30, 16 bytes long.
Data: <øW¯_ö > F8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E4927DD400, 16 bytes long.
Data: <ØW¯_ö > D8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E4927DD090, 16 bytes long.
Data: <P ¯_ö > 50 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E4927DD8B0, 16 bytes long.
Data: <0 ¯_ö > 30 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E4927DD860, 16 bytes long.
Data: <à ¯_ö > E0 02 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E4927DDBD0, 16 bytes long.
Data: < ¯_ö > 10 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E4927DD3B0, 16 bytes long.
Data: <p ¯_ö > 70 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E4927DD310, 16 bytes long.
Data: < À­_ö > 18 C0 AD 5F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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