Task 38607844
| Name | MCL1_A22_A04_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND6277_0 |
| Workunit | 31561277 |
| Created | 14 Apr 2026, 14:10:41 UTC |
| Sent | 14 Apr 2026, 14:10:53 UTC |
| Report deadline | 19 Apr 2026, 14:10:53 UTC |
| Received | 16 Apr 2026, 14:43:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651720 |
| Run time | 5 hours 6 min 53 sec |
| CPU time | 5 hours 1 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,951.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 427.10 MB |
| Peak swap size | 4.98 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:48:34 (15876): wrapper (7.9.26016): starting
22:48:34 (15876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
22:48:36 (15876): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:48:36 (15876): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835224} normal block at 0x000002772D61D100, 8 bytes long.
Data: < -w > 00 00 B2 2D 77 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834024} normal block at 0x000002772D60D850, 1080 bytes long.
Data: <p: > 70 3A 00 00 CD CD CD CD FC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002772D610560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:51:33 (12544): wrapper (7.9.26016): starting
00:51:33 (12544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\2\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x0000023699365850, 8 bytes long.
Data: < 3 6 > 00 00 33 99 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000023699366870, 1080 bytes long.
Data: < < > 20 3C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
19:50:02 (1300): wrapper (7.9.26016): starting
19:50:02 (1300): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\2\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:41:29 (1300): C:/Windows/system32/cmd.exe exited; CPU time 13656.187500
23:41:29 (1300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 213555476 bytes.
Dumping objects ->
{1585} normal block at 0x00000265B9B54DC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x00000265B9B54B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x00000265B9B54EA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1552} normal block at 0x00000265B9B54AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x00000265B9B54E30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1510} normal block at 0x00000265B9B41730, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1497} normal block at 0x00000265B9B55C10, 8 bytes long.
Data: < e > 00 00 04 BA 65 02 00 00
{298} normal block at 0x00000265B9B55580, 8 bytes long.
Data: <ph e > 70 68 B5 B9 65 02 00 00
{289} normal block at 0x00000265B9B41FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000265B9B560C0, 16 bytes long.
Data: <xg e > 78 67 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000265B9B55F30, 16 bytes long.
Data: <Pg e > 50 67 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000265B9B513E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000265B9B56020, 16 bytes long.
Data: <(g e > 28 67 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000265B9B55A80, 16 bytes long.
Data: < g e > 00 67 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000265B9B55620, 16 bytes long.
Data: < f e > D8 66 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000265B9B562F0, 16 bytes long.
Data: < f e > B0 66 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000265B9B54A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000265B9B559E0, 16 bytes long.
Data: < e > C8 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000265B9B50DE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000265B9B55990, 16 bytes long.
Data: < e > A0 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000265B9B555D0, 16 bytes long.
Data: <x e > 78 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000265B9B557B0, 16 bytes long.
Data: <P e > 50 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000265B9B55DF0, 16 bytes long.
Data: <( e > 28 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000265B9B55D50, 16 bytes long.
Data: < e > 00 16 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000265B9B56200, 16 bytes long.
Data: < e > D8 15 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000265B9B51320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000265B9B56070, 16 bytes long.
Data: < e > B0 15 B4 B9 65 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000265B9B415B0, 320 bytes long.
Data: <p` e e > 70 60 B5 B9 65 02 00 00 20 13 B5 B9 65 02 00 00
{268} normal block at 0x00000265B9B56390, 16 bytes long.
Data: < f e > 90 66 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000265B9B55B70, 16 bytes long.
Data: <hf e > 68 66 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000265B9B50CC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000265B9B55D00, 16 bytes long.
Data: <@f e > 40 66 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000265B9B50C60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000265B9B561B0, 16 bytes long.
Data: < e e > 88 65 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000265B9B55940, 16 bytes long.
Data: <`e e > 60 65 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000265B9B55490, 16 bytes long.
Data: <8e e > 38 65 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000265B9B55A30, 16 bytes long.
Data: < e e > 10 65 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000265B9B554E0, 16 bytes long.
Data: < d e > E8 64 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000265B9B55F80, 16 bytes long.
Data: < d e > C0 64 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000265B9B562A0, 16 bytes long.
Data: < K e > 20 4B B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000265B9B54B20, 40 bytes long.
Data: < b e 0 e > A0 62 B5 B9 65 02 00 00 30 17 B4 B9 65 02 00 00
{254} normal block at 0x00000265B9B55850, 16 bytes long.
Data: < d e > A0 64 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000265B9B558F0, 16 bytes long.
Data: <xd e > 78 64 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000265B9B505A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000265B9B55BC0, 16 bytes long.
Data: <Pd e > 50 64 B5 B9 65 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000265B9B56450, 992 bytes long.
Data: < [ e e > C0 5B B5 B9 65 02 00 00 A0 05 B5 B9 65 02 00 00
{86} normal block at 0x00000265B9B512C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000265B9B4D970, 16 bytes long.
Data: <P e > 50 C7 B3 B9 65 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000265B9B3C750, 40 bytes long.
Data: <p e e > 70 D9 B4 B9 65 02 00 00 C0 12 B5 B9 65 02 00 00
{61} normal block at 0x00000265B9B4D420, 16 bytes long.
Data: < Se > 80 EA 53 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000265B9B4D830, 16 bytes long.
Data: <@ Se > 40 E9 53 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000265B9B4D010, 16 bytes long.
Data: < WPe > F8 57 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000265B9B4D510, 16 bytes long.
Data: < WPe > D8 57 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000265B9B4D8D0, 16 bytes long.
Data: <P Pe > 50 04 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000265B9B4DBF0, 16 bytes long.
Data: <0 Pe > 30 04 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000265B9B4DAB0, 16 bytes long.
Data: < Pe > E0 02 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000265B9B4DA60, 16 bytes long.
Data: < Pe > 10 04 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000265B9B4D330, 16 bytes long.
Data: <p Pe > 70 04 50 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x00000265B9B4D740, 16 bytes long.
Data: < Ne > 18 C0 4E 65 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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