Task 38629485
| Name | MCL1_RE_A24_A32_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND2005_0 |
| Workunit | 31578947 |
| Created | 25 Apr 2026, 4:34:47 UTC |
| Sent | 25 Apr 2026, 4:35:02 UTC |
| Report deadline | 30 Apr 2026, 4:35:02 UTC |
| Received | 25 Apr 2026, 18:16:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650843 |
| Run time | 2 hours 54 min 41 sec |
| CPU time | 2 hours 47 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,187.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 502.52 MB |
| Peak swap size | 8.05 GB |
| Peak disk usage | 3.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:22:04 (19368): wrapper (7.9.26016): starting
11:22:04 (19368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
11:22:05 (19368): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:22:05 (19368): 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
14:15:51 (19368): C:/Windows/system32/cmd.exe exited; CPU time 10033.937500
14:15:51 (19368): 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: 189213619 bytes.
Dumping objects ->
{3835227} normal block at 0x000001938DBC1030, 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 0x000001938DB73F60, 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 0x000001938DB73B00, 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 0x000001938DB73DA0, 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 0x000001938DB73BE0, 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 0x000001938F8E4A30, 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 0x000001938F8FDE70, 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 0x000001938DB6DBD0, 8 bytes long.
Data: < Ž“ > 00 00 1B 8E 93 01 00 00
{3834545} normal block at 0x000001938F8FE080, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001938DB6DB80, 8 bytes long.
Data: < Õµ “ > A0 D5 B5 8D 93 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001938DB60C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001938DB622F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001938DB74880, 16 bytes long.
Data: <XW· “ > 58 57 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001938DB752D0, 16 bytes long.
Data: <0W· “ > 30 57 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001938DB70CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001938DB74C40, 16 bytes long.
Data: < W· “ > 08 57 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001938DB746A0, 16 bytes long.
Data: <àV· “ > E0 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001938DB75280, 16 bytes long.
Data: <¸V· “ > B8 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001938DB74600, 16 bytes long.
Data: < V· “ > 90 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001938DB73B70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001938DB745B0, 16 bytes long.
Data: < ãµ “ > 08 E3 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001938DB71070, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001938DB74BF0, 16 bytes long.
Data: <àâµ “ > E0 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001938DB74B50, 16 bytes long.
Data: <¸âµ “ > B8 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001938DB750A0, 16 bytes long.
Data: < âµ “ > 90 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001938DB75230, 16 bytes long.
Data: <hâµ “ > 68 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001938DB74560, 16 bytes long.
Data: <@âµ “ > 40 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001938DB744C0, 16 bytes long.
Data: < âµ “ > 18 E2 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001938DB70B90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001938DB751E0, 16 bytes long.
Data: <ðáµ “ > F0 E1 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001938DB5E1F0, 320 bytes long.
Data: <àQ· “ · “ > E0 51 B7 8D 93 01 00 00 90 0B B7 8D 93 01 00 00
{277} normal block at 0x000001938DB75190, 16 bytes long.
Data: <pV· “ > 70 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001938DB75000, 16 bytes long.
Data: <HV· “ > 48 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001938DB70B30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001938DB75050, 16 bytes long.
Data: < V· “ > 20 56 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001938DB70BF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001938DB74B00, 16 bytes long.
Data: <hU· “ > 68 55 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001938DB74510, 16 bytes long.
Data: <@U· “ > 40 55 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001938DB750F0, 16 bytes long.
Data: < U· “ > 18 55 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001938DB74470, 16 bytes long.
Data: <ðT· “ > F0 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001938DB74BA0, 16 bytes long.
Data: <ÈT· “ > C8 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001938DB753C0, 16 bytes long.
Data: < T· “ > A0 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001938DB749C0, 16 bytes long.
Data: <@9· “ > 40 39 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001938DB73940, 40 bytes long.
Data: <ÀI· “ 0JŽ “ > C0 49 B7 8D 93 01 00 00 30 4A 8E 8F 93 01 00 00
{263} normal block at 0x000001938DB74A10, 16 bytes long.
Data: < T· “ > 80 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001938DB74EC0, 16 bytes long.
Data: <XT· “ > 58 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001938DB71490, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001938DB75370, 16 bytes long.
Data: <0T· “ > 30 54 B7 8D 93 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001938DB75430, 992 bytes long.
Data: <pS· “ · “ > 70 53 B7 8D 93 01 00 00 90 14 B7 8D 93 01 00 00
{95} normal block at 0x000001938DB71310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001938DB6DA90, 16 bytes long.
Data: <Pñµ “ > 50 F1 B5 8D 93 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001938DB5F150, 40 bytes long.
Data: < Ú¶ “ · “ > 90 DA B6 8D 93 01 00 00 10 13 B7 8D 93 01 00 00
{72} normal block at 0x000001938DB6D770, 16 bytes long.
Data: < ê¤|ö > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001938DB6DAE0, 16 bytes long.
Data: <@é¤|ö > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001938DB6D310, 16 bytes long.
Data: <øW¡|ö > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001938DB6DE00, 16 bytes long.
Data: <ØW¡|ö > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001938DB6D2C0, 16 bytes long.
Data: <P ¡|ö > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001938DB6D3B0, 16 bytes long.
Data: <0 ¡|ö > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001938DB6D6D0, 16 bytes long.
Data: <à ¡|ö > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001938DB6D090, 16 bytes long.
Data: < ¡|ö > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001938DB6D950, 16 bytes long.
Data: <p ¡|ö > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001938DB6D130, 16 bytes long.
Data: < ÀŸ|ö > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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