Task 38611742

Name MCL1_A02_A31_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND1446_0
Workunit 31564435
Created 15 Apr 2026, 22:58:23 UTC
Sent 15 Apr 2026, 22:58:31 UTC
Report deadline 20 Apr 2026, 22:58:31 UTC
Received 16 Apr 2026, 2:17:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 3 hours 18 min 25 sec
CPU time 3 hours 14 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.41 MB
Peak swap size 6.49 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:59:33 (4100): wrapper (7.9.26016): starting
18:59:33 (4100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
18:59:34 (4100): Library/usr/bin/tar.exe exited; CPU time 38.140625
18:59:34 (4100): 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
22:17:06 (4100): C:/Windows/system32/cmd.exe exited; CPU time 11622.312500
22:17:06 (4100): 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: 193324971 bytes.
Dumping objects ->
{3835467} normal block at 0x0000021F82045440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000021F82045210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000021F820450C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000021F820457C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000021F82045360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000021F83BDBA30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x0000021F83BEF000, 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) : {3835378} normal block at 0x0000021F8203DF40, 8 bytes long.
 Data: <  P&#130;    > 00 00 50 82 1F 02 00 00 
{3834656} normal block at 0x0000021F83BEF420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000021F8203DB30, 8 bytes long.
 Data: <`D&#195;&#131;    > 60 44 C3 83 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021F820310A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F820320E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021F82046950, 16 bytes long.
 Data: <&#184;o &#130;            > B8 6F 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F82046310, 16 bytes long.
 Data: < o &#130;            > 90 6F 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F820407A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021F82046270, 16 bytes long.
 Data: <ho &#130;            > 68 6F 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F82046450, 16 bytes long.
 Data: <@o &#130;            > 40 6F 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F820461D0, 16 bytes long.
 Data: < o &#130;            > 18 6F 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F82046400, 16 bytes long.
 Data: <&#240;n &#130;            > F0 6E 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F820454B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021F82046860, 16 bytes long.
 Data: < &#242; &#130;            > 88 F2 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F82040380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021F82045F00, 16 bytes long.
 Data: <`&#242; &#130;            > 60 F2 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F820466D0, 16 bytes long.
 Data: <8&#242; &#130;            > 38 F2 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F82046C20, 16 bytes long.
 Data: < &#242; &#130;            > 10 F2 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F820460E0, 16 bytes long.
 Data: <&#232;&#241; &#130;            > E8 F1 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F82046090, 16 bytes long.
 Data: <&#192;&#241; &#130;            > C0 F1 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F820463B0, 16 bytes long.
 Data: < &#241; &#130;            > 98 F1 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F82040320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021F82046180, 16 bytes long.
 Data: <p&#241; &#130;            > 70 F1 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F8202F170, 320 bytes long.
 Data: < a &#130;       &#130;    > 80 61 04 82 1F 02 00 00 20 03 04 82 1F 02 00 00 
{276} normal block at 0x0000021F820465E0, 16 bytes long.
 Data: <&#208;n &#130;            > D0 6E 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F82046220, 16 bytes long.
 Data: <&#168;n &#130;            > A8 6E 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F8203FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021F82045EB0, 16 bytes long.
 Data: < n &#130;            > 80 6E 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F8203FAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021F82045FF0, 16 bytes long.
 Data: <&#200;m &#130;            > C8 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F82046BD0, 16 bytes long.
 Data: <&#160;m &#130;            > A0 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F82045DC0, 16 bytes long.
 Data: <xm &#130;            > 78 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F82046A40, 16 bytes long.
 Data: <Pm &#130;            > 50 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F82046540, 16 bytes long.
 Data: <(m &#130;            > 28 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F82046360, 16 bytes long.
 Data: < m &#130;            > 00 6D 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F820462C0, 16 bytes long.
 Data: < R &#130;            > 80 52 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F82045280, 40 bytes long.
 Data: <&#192;b &#130;    0&#186;&#189;&#131;    > C0 62 04 82 1F 02 00 00 30 BA BD 83 1F 02 00 00 
{262} normal block at 0x0000021F820464F0, 16 bytes long.
 Data: <&#224;l &#130;            > E0 6C 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F82045FA0, 16 bytes long.
 Data: <&#184;l &#130;            > B8 6C 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F8203FC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021F82046680, 16 bytes long.
 Data: < l &#130;            > 90 6C 04 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021F82046C90, 992 bytes long.
 Data: < f &#130;    `&#252; &#130;    > 80 66 04 82 1F 02 00 00 60 FC 03 82 1F 02 00 00 
{94} normal block at 0x0000021F820402C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021F8203DA90, 16 bytes long.
 Data: < &#197; &#130;            > 80 C5 02 82 1F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021F8202C580, 40 bytes long.
 Data: < &#218; &#130;    &#192;  &#130;    > 90 DA 03 82 1F 02 00 00 C0 02 04 82 1F 02 00 00 
{71} normal block at 0x0000021F8203DD60, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F8203E1C0, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F8203DEF0, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F8203E080, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F8203DBD0, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F8203E030, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F8203E120, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F8203D810, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F8203DC70, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F8203DA40, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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