Task 38627815

Name MCL1_RE_A25_A34_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND0841_0
Workunit 31577610
Created 24 Apr 2026, 13:29:11 UTC
Sent 24 Apr 2026, 13:29:30 UTC
Report deadline 29 Apr 2026, 13:29:30 UTC
Received 24 Apr 2026, 20:24:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 54 min 36 sec
CPU time 1 hours 54 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.72 MB
Peak swap size 12.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:31:21 (16360): wrapper (7.9.26016): starting
13:31:21 (16360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A34_0.pdb
QB_A25_A34_0.xml
QB_A25_A34.inpcrd
QB_A25_A34_input.yaml
QB_A25_A34.pdb
QB_A25_A34.prmtop
QB_A25_A34_sys.xml
run.bat
run.sh
13:31:22 (16360): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:31:22 (16360): 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
15:20:44 (16360): C:/Windows/system32/cmd.exe exited; CPU time 6876.750000
15:20:44 (16360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 76507269 bytes.
Dumping objects ->
{3835567} normal block at 0x000001599A623960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001599A6237A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001599A623A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001599A623C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001599A6239D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001599C298580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001599A6241F0, 235 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) : {3835478} normal block at 0x000001599A61DA80, 8 bytes long.
 Data: <  ;&#156;Y   > 00 00 3B 9C 59 01 00 00 
{3834701} normal block at 0x000001599A624320, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001599A61CEA0, 8 bytes long.
 Data: < &#213;`&#154;Y   > 20 D5 60 9A 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001599A611790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001599A60EC70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001599A6252B0, 16 bytes long.
 Data: < [b&#154;Y           > 88 5B 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001599A625170, 16 bytes long.
 Data: <`[b&#154;Y           > 60 5B 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001599A620220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001599A625300, 16 bytes long.
 Data: <8[b&#154;Y           > 38 5B 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001599A624950, 16 bytes long.
 Data: < [b&#154;Y           > 10 5B 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001599A624C70, 16 bytes long.
 Data: <&#232;Zb&#154;Y           > E8 5A 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001599A624B80, 16 bytes long.
 Data: <&#192;Zb&#154;Y           > C0 5A 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001599A60C490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001599A625120, 16 bytes long.
 Data: <  a&#154;Y           > 98 0A 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001599A6206A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001599A624860, 16 bytes long.
 Data: <p a&#154;Y           > 70 0A 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001599A624810, 16 bytes long.
 Data: <H a&#154;Y           > 48 0A 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001599A6249F0, 16 bytes long.
 Data: <  a&#154;Y           > 20 0A 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001599A624FE0, 16 bytes long.
 Data: <&#248;	a&#154;Y           > F8 09 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001599A6247C0, 16 bytes long.
 Data: <&#208;	a&#154;Y           > D0 09 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001599A6250D0, 16 bytes long.
 Data: <&#168;	a&#154;Y           > A8 09 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001599A620520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001599A624F90, 16 bytes long.
 Data: < 	a&#154;Y           > 80 09 61 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001599A610980, 320 bytes long.
 Data: < Ob&#154;Y     b&#154;Y   > 90 4F 62 9A 59 01 00 00 20 05 62 9A 59 01 00 00 
{272} normal block at 0x000001599A6246D0, 16 bytes long.
 Data: <&#160;Zb&#154;Y           > A0 5A 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001599A625260, 16 bytes long.
 Data: <xZb&#154;Y           > 78 5A 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001599A6201C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001599A625080, 16 bytes long.
 Data: <PZb&#154;Y           > 50 5A 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001599A6205E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001599A624A40, 16 bytes long.
 Data: < Yb&#154;Y           > 98 59 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001599A624680, 16 bytes long.
 Data: <pYb&#154;Y           > 70 59 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001599A624900, 16 bytes long.
 Data: <HYb&#154;Y           > 48 59 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001599A624E00, 16 bytes long.
 Data: < Yb&#154;Y           > 20 59 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001599A624C20, 16 bytes long.
 Data: <&#248;Xb&#154;Y           > F8 58 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001599A624590, 16 bytes long.
 Data: <&#208;Xb&#154;Y           > D0 58 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001599A625030, 16 bytes long.
 Data: <@&#225;`&#154;Y           > 40 E1 60 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001599A60E140, 40 bytes long.
 Data: <0Pb&#154;Y    &#133;)&#156;Y   > 30 50 62 9A 59 01 00 00 80 85 29 9C 59 01 00 00 
{258} normal block at 0x000001599A624630, 16 bytes long.
 Data: <&#176;Xb&#154;Y           > B0 58 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001599A625210, 16 bytes long.
 Data: < Xb&#154;Y           > 88 58 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001599A620880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001599A6251C0, 16 bytes long.
 Data: <`Xb&#154;Y           > 60 58 62 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001599A625860, 992 bytes long.
 Data: <&#192;Qb&#154;Y     b&#154;Y   > C0 51 62 9A 59 01 00 00 80 08 62 9A 59 01 00 00 
{90} normal block at 0x000001599A6204C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001599A61CF90, 16 bytes long.
 Data: <P&#218;`&#154;Y           > 50 DA 60 9A 59 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001599A60DA50, 40 bytes long.
 Data: < &#207;a&#154;Y   &#192; b&#154;Y   > 90 CF 61 9A 59 01 00 00 C0 04 62 9A 59 01 00 00 
{67} normal block at 0x000001599A61D6C0, 16 bytes long.
 Data: < &#234;&#242;P&#246;           > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001599A61CC70, 16 bytes long.
 Data: <@&#233;&#242;P&#246;           > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001599A61CEF0, 16 bytes long.
 Data: <&#248;W&#239;P&#246;           > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001599A61D5D0, 16 bytes long.
 Data: <&#216;W&#239;P&#246;           > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001599A61CB80, 16 bytes long.
 Data: <P &#239;P&#246;           > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001599A61CFE0, 16 bytes long.
 Data: <0 &#239;P&#246;           > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001599A61D300, 16 bytes long.
 Data: <&#224; &#239;P&#246;           > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001599A61D670, 16 bytes long.
 Data: <  &#239;P&#246;           > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001599A61D4E0, 16 bytes long.
 Data: <p &#239;P&#246;           > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001599A61D210, 16 bytes long.
 Data: < &#192;&#237;P&#246;           > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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