Task 38627087

Name MCL1_RE_A06_A05_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND6806_0
Workunit 31577127
Created 24 Apr 2026, 10:44:30 UTC
Sent 24 Apr 2026, 10:54:35 UTC
Report deadline 29 Apr 2026, 10:54:35 UTC
Received 24 Apr 2026, 16:56:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621622
Run time 5 hours 34 min 4 sec
CPU time 4 hours 49 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,176.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.18 MB
Peak swap size 6.50 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:23:02 (11496): wrapper (7.9.26016): starting
14:23:02 (11496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
14:23:05 (11496): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:23:05 (11496): 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
19:55:38 (11496): C:/Windows/system32/cmd.exe exited; CPU time 17351.218750
19:55:38 (11496): 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: 284968063 bytes.
Dumping objects ->
{3835300} normal block at 0x0000023F082A0840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000023F082A03E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000023F0829F960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x0000023F06670600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000023F06670590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x0000023F0831AA00, 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) : {3835212} normal block at 0x0000023F0666D990, 8 bytes long.
 Data: <  d ?   > 00 00 64 06 3F 02 00 00 
{3833965} normal block at 0x0000023F0666DA80, 8 bytes long.
 Data: <&#192;X: ?   > C0 58 3A 08 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023F0665FB80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023F06662820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000023F06675DB0, 16 bytes long.
 Data: <8gg ?           > 38 67 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023F06675590, 16 bytes long.
 Data: < gg ?           > 10 67 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023F06670DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000023F06675D60, 16 bytes long.
 Data: <&#232;fg ?           > E8 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023F06675D10, 16 bytes long.
 Data: <&#192;fg ?           > C0 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023F06675900, 16 bytes long.
 Data: < fg ?           > 98 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023F06676260, 16 bytes long.
 Data: <pfg ?           > 70 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F066708A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000023F066763A0, 16 bytes long.
 Data: <&#232; f ?           > E8 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F066718A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000023F06675680, 16 bytes long.
 Data: <&#192; f ?           > C0 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F06675BD0, 16 bytes long.
 Data: <  f ?           > 98 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023F06675C70, 16 bytes long.
 Data: <p f ?           > 70 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F06675B80, 16 bytes long.
 Data: <H f ?           > 48 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023F066758B0, 16 bytes long.
 Data: <  f ?           > 20 0C 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023F06675E00, 16 bytes long.
 Data: <&#248; f ?           > F8 0B 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F06671960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000023F06675B30, 16 bytes long.
 Data: <&#208; f ?           > D0 0B 66 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F06660BD0, 320 bytes long.
 Data: <0[g ?   ` g ?   > 30 5B 67 06 3F 02 00 00 60 19 67 06 3F 02 00 00 
{278} normal block at 0x0000023F066754A0, 16 bytes long.
 Data: <Pfg ?           > 50 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F06675AE0, 16 bytes long.
 Data: <(fg ?           > 28 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F06671780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000023F066756D0, 16 bytes long.
 Data: < fg ?           > 00 66 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F066711E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000023F06676350, 16 bytes long.
 Data: <Heg ?           > 48 65 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F06675A90, 16 bytes long.
 Data: < eg ?           > 20 65 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023F06675450, 16 bytes long.
 Data: <&#248;dg ?           > F8 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023F06675810, 16 bytes long.
 Data: <&#208;dg ?           > D0 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F066759A0, 16 bytes long.
 Data: <&#168;dg ?           > A8 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023F06675E50, 16 bytes long.
 Data: < dg ?           > 80 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F06675630, 16 bytes long.
 Data: <P g ?           > 50 07 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F06670750, 40 bytes long.
 Data: <0Vg ?    &#170;1 ?   > 30 56 67 06 3F 02 00 00 00 AA 31 08 3F 02 00 00 
{264} normal block at 0x0000023F06675CC0, 16 bytes long.
 Data: <`dg ?           > 60 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F06675C20, 16 bytes long.
 Data: <8dg ?           > 38 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023F06671720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000023F066761C0, 16 bytes long.
 Data: < dg ?           > 10 64 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F06676410, 992 bytes long.
 Data: <&#192;ag ?     g ?   > C0 61 67 06 3F 02 00 00 20 17 67 06 3F 02 00 00 
{96} normal block at 0x0000023F06671600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000023F0666D4E0, 16 bytes long.
 Data: <p g ?           > 70 06 67 06 3F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023F06670670, 40 bytes long.
 Data: <&#224;&#212;f ?     g ?   > E0 D4 66 06 3F 02 00 00 00 16 67 06 3F 02 00 00 
{73} normal block at 0x0000023F0666D350, 16 bytes long.
 Data: < &#234;&#235;&#217;&#247;           > 80 EA EB D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023F0666DEE0, 16 bytes long.
 Data: <@&#233;&#235;&#217;&#247;           > 40 E9 EB D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023F0666D940, 16 bytes long.
 Data: <&#248;W&#232;&#217;&#247;           > F8 57 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023F0666DDA0, 16 bytes long.
 Data: <&#216;W&#232;&#217;&#247;           > D8 57 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023F0666D2B0, 16 bytes long.
 Data: <P &#232;&#217;&#247;           > 50 04 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023F0666DE40, 16 bytes long.
 Data: <0 &#232;&#217;&#247;           > 30 04 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023F0666D440, 16 bytes long.
 Data: <&#224; &#232;&#217;&#247;           > E0 02 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F0666D3F0, 16 bytes long.
 Data: <  &#232;&#217;&#247;           > 10 04 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F0666D670, 16 bytes long.
 Data: <p &#232;&#217;&#247;           > 70 04 E8 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F0666E0C0, 16 bytes long.
 Data: < &#192;&#230;&#217;&#247;           > 18 C0 E6 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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