Task 38626270
| Name | MCL1_RE_A24_A33_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND4069_0 |
| Workunit | 31576377 |
| Created | 24 Apr 2026, 9:07:04 UTC |
| Sent | 24 Apr 2026, 9:07:13 UTC |
| Report deadline | 29 Apr 2026, 9:07:13 UTC |
| Received | 24 Apr 2026, 16:47:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650089 |
| Run time | 3 hours 44 min |
| CPU time | 3 hours 44 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 555.08 MB |
| Peak swap size | 24.63 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:20:10 (18240): wrapper (7.9.26016): starting
15:20:10 (18240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
15:20:11 (18240): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:11 (18240): 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\3\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\3\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
18:47:22 (18240): C:/Windows/system32/cmd.exe exited; CPU time 13440.218750
18:47:22 (18240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 154160730 bytes.
Dumping objects ->
{3835556} normal block at 0x00000269B1CCB880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x00000269B1CA4C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x00000269B1CA4BF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835523} normal block at 0x00000269B1CA4B80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x00000269B1CA4B10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835481} normal block at 0x00000269B3A69E80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x00000269B3A7D520, 85 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) : {3835467} normal block at 0x00000269B1C9DCC0, 8 bytes long.
Data: < ıi > 00 00 C4 B1 69 02 00 00
{3834685} normal block at 0x00000269B3A7C440, 85 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 0x00000269B1C9D400, 8 bytes long.
Data: < êz³i > 90 EA 7A B3 69 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000269B1C90CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000269B1C92090, 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 0x00000269B1CA5D20, 16 bytes long.
Data: <¨hʱi > A8 68 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000269B1CA6130, 16 bytes long.
Data: < hʱi > 80 68 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000269B1CA0F10, 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 0x00000269B1CA6270, 16 bytes long.
Data: <Xhʱi > 58 68 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000269B1CA5690, 16 bytes long.
Data: <0hʱi > 30 68 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000269B1CA5500, 16 bytes long.
Data: < hʱi > 08 68 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000269B1CA5CD0, 16 bytes long.
Data: <àgʱi > E0 67 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000269B1CA4E90, 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 0x00000269B1CA5F00, 16 bytes long.
Data: <ø¶È±i > F8 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000269B1CA0D30, 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 0x00000269B1CA6220, 16 bytes long.
Data: <жȱi > D0 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000269B1CA5410, 16 bytes long.
Data: <¨¶È±i > A8 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000269B1CA5910, 16 bytes long.
Data: < ¶È±i > 80 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000269B1CA57D0, 16 bytes long.
Data: <X¶È±i > 58 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000269B1CA54B0, 16 bytes long.
Data: <0¶È±i > 30 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000269B1CA5E60, 16 bytes long.
Data: < ¶È±i > 08 B6 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000269B1CA13F0, 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 0x00000269B1CA5FF0, 16 bytes long.
Data: <àµÈ±i > E0 B5 C8 B1 69 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000269B1C8B5E0, 320 bytes long.
Data: <ð_ʱi ð ʱi > F0 5F CA B1 69 02 00 00 F0 13 CA B1 69 02 00 00
{273} normal block at 0x00000269B1CA5C80, 16 bytes long.
Data: <Àgʱi > C0 67 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000269B1CA5A50, 16 bytes long.
Data: < gʱi > 98 67 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000269B1CA0BB0, 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 0x00000269B1CA5E10, 16 bytes long.
Data: <pgʱi > 70 67 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000269B1CA1090, 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 0x00000269B1CA6360, 16 bytes long.
Data: <¸fʱi > B8 66 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000269B1CA5C30, 16 bytes long.
Data: < fʱi > 90 66 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000269B1CA5BE0, 16 bytes long.
Data: <hfʱi > 68 66 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000269B1CA5640, 16 bytes long.
Data: <@fʱi > 40 66 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000269B1CA5AA0, 16 bytes long.
Data: < fʱi > 18 66 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000269B1CA5B90, 16 bytes long.
Data: <ðeʱi > F0 65 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000269B1CA58C0, 16 bytes long.
Data: <°Mʱi > B0 4D CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000269B1CA4DB0, 40 bytes long.
Data: <ÀXʱi ž¦³i > C0 58 CA B1 69 02 00 00 80 9E A6 B3 69 02 00 00
{259} normal block at 0x00000269B1CA55A0, 16 bytes long.
Data: <Ðeʱi > D0 65 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000269B1CA55F0, 16 bytes long.
Data: <¨eʱi > A8 65 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000269B1CA1450, 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 0x00000269B1CA6310, 16 bytes long.
Data: < eʱi > 80 65 CA B1 69 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000269B1CA6580, 992 bytes long.
Data: < cʱi P ʱi > 10 63 CA B1 69 02 00 00 50 14 CA B1 69 02 00 00
{91} normal block at 0x00000269B1CA1510, 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 0x00000269B1C9DAE0, 16 bytes long.
Data: <Ð^ɱi > D0 5E C9 B1 69 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000269B1C95ED0, 40 bytes long.
Data: <àÚɱi ʱi > E0 DA C9 B1 69 02 00 00 10 15 CA B1 69 02 00 00
{68} normal block at 0x00000269B1C9D630, 16 bytes long.
Data: < êr¯÷ > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000269B1C9D9F0, 16 bytes long.
Data: <@ér¯÷ > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000269B1C9DE00, 16 bytes long.
Data: <øWo¯÷ > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000269B1C9CF50, 16 bytes long.
Data: <ØWo¯÷ > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000269B1C9D130, 16 bytes long.
Data: <P o¯÷ > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000269B1C9DE50, 16 bytes long.
Data: <0 o¯÷ > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000269B1C9D810, 16 bytes long.
Data: <à o¯÷ > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000269B1C9D310, 16 bytes long.
Data: < o¯÷ > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000269B1C9DA40, 16 bytes long.
Data: <p o¯÷ > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000269B1C9D590, 16 bytes long.
Data: < Àm¯÷ > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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