Task 38611701

Name MCL1_A08_A06_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND3287_2
Workunit 31563112
Created 15 Apr 2026, 22:28:24 UTC
Sent 15 Apr 2026, 22:28:30 UTC
Report deadline 20 Apr 2026, 22:28:30 UTC
Received 16 Apr 2026, 3:46:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597152
Run time 4 hours 37 min 40 sec
CPU time 3 hours 29 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,454.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.25 MB
Peak swap size 4.97 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:06:23 (25316): wrapper (7.9.26016): starting
19:06:23 (25316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
19:06:24 (25316): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:24 (25316): 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 'G:\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 'G:\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
23:42:15 (25316): C:/Windows/system32/cmd.exe exited; CPU time 12572.187500
23:42:15 (25316): 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: 247086395 bytes.
Dumping objects ->
{3835267} normal block at 0x0000017F69685F50, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000017F67A124A0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000017F67A12430, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x0000017F67A12B30, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000017F67A12970, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x0000017F695EE310, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000017F6964D2E0, 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) : {3835178} normal block at 0x0000017F67A0AC40, 8 bytes long.
 Data: <  ui    > 00 00 75 69 7F 01 00 00 
{3834557} normal block at 0x0000017F6964CC00, 102 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 0x0000017F67A0B320, 8 bytes long.
 Data: < &#195;&#159;g    > 20 C3 9F 67 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017F679FF9C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017F679FBF20, 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 0x0000017F67A12C40, 16 bytes long.
 Data: <(C&#161;g            > 28 43 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F67A13870, 16 bytes long.
 Data: < C&#161;g            > 00 43 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017F67A0CD50, 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 0x0000017F67A137D0, 16 bytes long.
 Data: <&#216;B&#161;g            > D8 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017F67A13730, 16 bytes long.
 Data: <&#176;B&#161;g            > B0 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017F67A13A50, 16 bytes long.
 Data: < B&#161;g            > 88 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017F67A12F60, 16 bytes long.
 Data: <`B&#161;g            > 60 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017F67A125F0, 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 0x0000017F67A13460, 16 bytes long.
 Data: <&#232;&#222;&#159;g            > E8 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F67A0D350, 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 0x0000017F67A13500, 16 bytes long.
 Data: <&#192;&#222;&#159;g            > C0 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017F67A12D80, 16 bytes long.
 Data: < &#222;&#159;g            > 98 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017F67A13550, 16 bytes long.
 Data: <p&#222;&#159;g            > 70 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017F67A139B0, 16 bytes long.
 Data: <H&#222;&#159;g            > 48 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017F67A136E0, 16 bytes long.
 Data: < &#222;&#159;g            > 20 DE 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017F67A13410, 16 bytes long.
 Data: <&#248;&#221;&#159;g            > F8 DD 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017F67A0D6B0, 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 0x0000017F67A13820, 16 bytes long.
 Data: <&#208;&#221;&#159;g            > D0 DD 9F 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017F679FDDD0, 320 bytes long.
 Data: < 8&#161;g    &#176;&#214;&#160;g    > 20 38 A1 67 7F 01 00 00 B0 D6 A0 67 7F 01 00 00 
{273} normal block at 0x0000017F67A13370, 16 bytes long.
 Data: <@B&#161;g            > 40 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017F67A13A00, 16 bytes long.
 Data: < B&#161;g            > 18 42 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017F67A0D8F0, 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 0x0000017F67A13190, 16 bytes long.
 Data: <&#240;A&#161;g            > F0 41 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F67A0D3B0, 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 0x0000017F67A13690, 16 bytes long.
 Data: <8A&#161;g            > 38 41 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F67A12FB0, 16 bytes long.
 Data: < A&#161;g            > 10 41 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017F67A135F0, 16 bytes long.
 Data: <&#232;@&#161;g            > E8 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017F67A13320, 16 bytes long.
 Data: <&#192;@&#161;g            > C0 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F67A132D0, 16 bytes long.
 Data: < @&#161;g            > 98 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017F67A135A0, 16 bytes long.
 Data: <p@&#161;g            > 70 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F67A13280, 16 bytes long.
 Data: < (&#161;g            > 90 28 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017F67A12890, 40 bytes long.
 Data: < 2&#161;g     &#227;^i    > 80 32 A1 67 7F 01 00 00 10 E3 5E 69 7F 01 00 00 
{259} normal block at 0x0000017F67A12DD0, 16 bytes long.
 Data: <P@&#161;g            > 50 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017F67A13230, 16 bytes long.
 Data: <(@&#161;g            > 28 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017F67A0CE10, 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 0x0000017F67A13910, 16 bytes long.
 Data: < @&#161;g            > 00 40 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017F67A14000, 992 bytes long.
 Data: < 9&#161;g     &#206;&#160;g    > 10 39 A1 67 7F 01 00 00 10 CE A0 67 7F 01 00 00 
{91} normal block at 0x0000017F67A0D1D0, 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 0x0000017F67A0B5A0, 16 bytes long.
 Data: <&#208;&&#161;g            > D0 26 A1 67 7F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017F67A126D0, 40 bytes long.
 Data: <&#160;&#181;&#160;g    &#208;&#209;&#160;g    > A0 B5 A0 67 7F 01 00 00 D0 D1 A0 67 7F 01 00 00 
{68} normal block at 0x0000017F67A0B2D0, 16 bytes long.
 Data: < &#234;z&#171;&#247;           > 80 EA 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017F67A0B280, 16 bytes long.
 Data: <@&#233;z&#171;&#247;           > 40 E9 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017F67A0B0F0, 16 bytes long.
 Data: <&#248;Ww&#171;&#247;           > F8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F67A0AD30, 16 bytes long.
 Data: <&#216;Ww&#171;&#247;           > D8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017F67A0B780, 16 bytes long.
 Data: <P w&#171;&#247;           > 50 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017F67A0B460, 16 bytes long.
 Data: <0 w&#171;&#247;           > 30 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017F67A0B410, 16 bytes long.
 Data: <&#224; w&#171;&#247;           > E0 02 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017F67A0B550, 16 bytes long.
 Data: <  w&#171;&#247;           > 10 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017F67A0B8C0, 16 bytes long.
 Data: <p w&#171;&#247;           > 70 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017F67A0AC90, 16 bytes long.
 Data: < &#192;u&#171;&#247;           > 18 C0 75 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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