Task 38612805

Name MCL1_A08_A10_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND2351_0
Workunit 31565373
Created 16 Apr 2026, 12:02:12 UTC
Sent 16 Apr 2026, 12:02:25 UTC
Report deadline 21 Apr 2026, 12:02:25 UTC
Received 16 Apr 2026, 15:13:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 2 hours 52 min 49 sec
CPU time 2 hours 47 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,414.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.84 MB
Peak swap size 5.05 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:21:23 (4912): wrapper (7.9.26016): starting
14:21:23 (4912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
14:21:24 (4912): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:21:24 (4912): 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
17:13:09 (4912): C:/Windows/system32/cmd.exe exited; CPU time 10035.546875
17:13:09 (4912): 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: 160781577 bytes.
Dumping objects ->
{3835242} normal block at 0x0000025533C68930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000025531EC54A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000025531EC53C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000025531EC5430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000025531EC5350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000025533C14840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x0000025533C2F640, 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) : {3835153} normal block at 0x0000025531EBDC40, 8 bytes long.
 Data: <  72U   > 00 00 37 32 55 02 00 00 
{3834547} normal block at 0x0000025533C2F900, 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 0x0000025531EBD7E0, 8 bytes long.
 Data: <&#192;&#234;&#249;1U   > C0 EA F9 31 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025531EB2770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025531EAF8A0, 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 0x0000025531EC6550, 16 bytes long.
 Data: <Hr&#236;1U           > 48 72 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025531EC6140, 16 bytes long.
 Data: < r&#236;1U           > 20 72 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025531EC0430, 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 0x0000025531EC68C0, 16 bytes long.
 Data: <&#248;q&#236;1U           > F8 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025531EC60A0, 16 bytes long.
 Data: <&#208;q&#236;1U           > D0 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025531EC6A00, 16 bytes long.
 Data: <&#168;q&#236;1U           > A8 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025531EC6320, 16 bytes long.
 Data: < q&#236;1U           > 80 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025531EC5890, 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 0x0000025531EC5F60, 16 bytes long.
 Data: < -&#235;1U           > 08 2D EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025531EC0010, 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 0x0000025531EC6870, 16 bytes long.
 Data: <&#224;,&#235;1U           > E0 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025531EC64B0, 16 bytes long.
 Data: <&#184;,&#235;1U           > B8 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025531EC6820, 16 bytes long.
 Data: < ,&#235;1U           > 90 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025531EC6E10, 16 bytes long.
 Data: <h,&#235;1U           > 68 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025531EC67D0, 16 bytes long.
 Data: <@,&#235;1U           > 40 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025531EC6730, 16 bytes long.
 Data: < ,&#235;1U           > 18 2C EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025531EBFB90, 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 0x0000025531EC6EB0, 16 bytes long.
 Data: <&#240;+&#235;1U           > F0 2B EB 31 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025531EB2BF0, 320 bytes long.
 Data: <&#176;n&#236;1U    &#251;&#235;1U   > B0 6E EC 31 55 02 00 00 90 FB EB 31 55 02 00 00 
{277} normal block at 0x0000025531EC6500, 16 bytes long.
 Data: <`q&#236;1U           > 60 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025531EC6780, 16 bytes long.
 Data: <8q&#236;1U           > 38 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025531EC0670, 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 0x0000025531EC6960, 16 bytes long.
 Data: < q&#236;1U           > 10 71 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025531EBFDD0, 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 0x0000025531EC69B0, 16 bytes long.
 Data: <Xp&#236;1U           > 58 70 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025531EC6E60, 16 bytes long.
 Data: <0p&#236;1U           > 30 70 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025531EC6640, 16 bytes long.
 Data: < p&#236;1U           > 08 70 EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025531EC6BE0, 16 bytes long.
 Data: <&#224;o&#236;1U           > E0 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025531EC66E0, 16 bytes long.
 Data: <&#184;o&#236;1U           > B8 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025531EC6B90, 16 bytes long.
 Data: < o&#236;1U           > 90 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025531EC60F0, 16 bytes long.
 Data: <PZ&#236;1U           > 50 5A EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025531EC5A50, 40 bytes long.
 Data: <&#240;`&#236;1U   @H&#193;3U   > F0 60 EC 31 55 02 00 00 40 48 C1 33 55 02 00 00 
{263} normal block at 0x0000025531EC62D0, 16 bytes long.
 Data: <po&#236;1U           > 70 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025531EC6690, 16 bytes long.
 Data: <Ho&#236;1U           > 48 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025531EC05B0, 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 0x0000025531EC6460, 16 bytes long.
 Data: < o&#236;1U           > 20 6F EC 31 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025531EC6F20, 992 bytes long.
 Data: <`d&#236;1U   &#176; &#236;1U   > 60 64 EC 31 55 02 00 00 B0 05 EC 31 55 02 00 00 
{95} normal block at 0x0000025531EC0310, 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 0x0000025531EBE000, 16 bytes long.
 Data: <&#208;&#216;&#234;1U           > D0 D8 EA 31 55 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025531EAD8D0, 40 bytes long.
 Data: < &#224;&#235;1U     &#236;1U   > 00 E0 EB 31 55 02 00 00 10 03 EC 31 55 02 00 00 
{72} normal block at 0x0000025531EBE2D0, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025531EBDB50, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025531EBD8D0, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025531EBDE20, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025531EBE140, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025531EBE320, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025531EBE3C0, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025531EBD790, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025531EBDBF0, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025531EBD6F0, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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