Task 38612318

Name MCL1_A34_A29_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND5207_0
Workunit 31564941
Created 16 Apr 2026, 5:40:06 UTC
Sent 16 Apr 2026, 5:40:30 UTC
Report deadline 21 Apr 2026, 5:40:30 UTC
Received 16 Apr 2026, 19:47:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 2 hours 31 min 49 sec
CPU time 2 hours 31 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.91 MB
Peak swap size 9.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:03:42 (39352): wrapper (7.9.26016): starting
19:03:42 (39352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
19:03:43 (39352): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:03:43 (39352): 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
21:45:58 (39352): C:/Windows/system32/cmd.exe exited; CPU time 9109.093750
21:45:58 (39352): 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: 172106527 bytes.
Dumping objects ->
{3835196} normal block at 0x0000017F953DDA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000017F953DE0A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000017F937352C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000017F93735250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000017F93735720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x0000017F9542C3B0, 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) : {3835108} normal block at 0x0000017F9372D610, 8 bytes long.
 Data: <  &#177;&#147;    > 00 00 B1 93 7F 01 00 00 
{3833961} normal block at 0x0000017F9372DE80, 8 bytes long.
 Data: <&#208;&#211;q&#147;    > D0 D3 71 93 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017F93722950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017F937214E0, 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 0x0000017F937365A0, 16 bytes long.
 Data: <hps&#147;            > 68 70 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017F93736550, 16 bytes long.
 Data: <@ps&#147;            > 40 70 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017F9372FB60, 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 0x0000017F93736640, 16 bytes long.
 Data: < ps&#147;            > 18 70 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F93736CD0, 16 bytes long.
 Data: <&#240;os&#147;            > F0 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017F93736500, 16 bytes long.
 Data: <&#200;os&#147;            > C8 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017F937360F0, 16 bytes long.
 Data: <&#160;os&#147;            > A0 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017F93735870, 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 0x0000017F937365F0, 16 bytes long.
 Data: <  s&#147;            > 98 12 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017F9372FB00, 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 0x0000017F93736960, 16 bytes long.
 Data: <p s&#147;            > 70 12 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F93736820, 16 bytes long.
 Data: <H s&#147;            > 48 12 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017F93736A00, 16 bytes long.
 Data: <  s&#147;            > 20 12 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017F93736370, 16 bytes long.
 Data: <&#248; s&#147;            > F8 11 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017F93736730, 16 bytes long.
 Data: <&#208; s&#147;            > D0 11 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017F93736690, 16 bytes long.
 Data: <&#168; s&#147;            > A8 11 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017F937300A0, 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 0x0000017F937362D0, 16 bytes long.
 Data: <  s&#147;            > 80 11 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017F93731180, 320 bytes long.
 Data: <&#208;bs&#147;    &#160; s&#147;    > D0 62 73 93 7F 01 00 00 A0 00 73 93 7F 01 00 00 
{276} normal block at 0x0000017F937360A0, 16 bytes long.
 Data: < os&#147;            > 80 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017F93735E70, 16 bytes long.
 Data: <Xos&#147;            > 58 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017F9372FEC0, 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 0x0000017F937364B0, 16 bytes long.
 Data: <0os&#147;            > 30 6F 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017F93730760, 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 0x0000017F93736280, 16 bytes long.
 Data: <xns&#147;            > 78 6E 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017F93736050, 16 bytes long.
 Data: <Pns&#147;            > 50 6E 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F93736780, 16 bytes long.
 Data: <(ns&#147;            > 28 6E 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017F93736460, 16 bytes long.
 Data: < ns&#147;            > 00 6E 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F93736410, 16 bytes long.
 Data: <&#216;ms&#147;            > D8 6D 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017F93735F10, 16 bytes long.
 Data: <&#176;ms&#147;            > B0 6D 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F937366E0, 16 bytes long.
 Data: <&#160;Ss&#147;            > A0 53 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017F937353A0, 40 bytes long.
 Data: <&#224;fs&#147;    &#176;&#195;B&#149;    > E0 66 73 93 7F 01 00 00 B0 C3 42 95 7F 01 00 00 
{262} normal block at 0x0000017F93735EC0, 16 bytes long.
 Data: < ms&#147;            > 90 6D 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F93736320, 16 bytes long.
 Data: <hms&#147;            > 68 6D 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017F93730520, 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 0x0000017F93736000, 16 bytes long.
 Data: <@ms&#147;            > 40 6D 73 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017F93736D40, 992 bytes long.
 Data: < `s&#147;      s&#147;    > 00 60 73 93 7F 01 00 00 20 05 73 93 7F 01 00 00 
{94} normal block at 0x0000017F9372FF20, 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 0x0000017F9372DA20, 16 bytes long.
 Data: < &#232;q&#147;            > 00 E8 71 93 7F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017F9371E800, 40 bytes long.
 Data: < &#218;r&#147;     &#255;r&#147;    > 20 DA 72 93 7F 01 00 00 20 FF 72 93 7F 01 00 00 
{71} normal block at 0x0000017F9372DA70, 16 bytes long.
 Data: < &#234;&#195;{&#246;           > 80 EA C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017F9372D890, 16 bytes long.
 Data: <@&#233;&#195;{&#246;           > 40 E9 C3 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017F9372E240, 16 bytes long.
 Data: <&#248;W&#192;{&#246;           > F8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017F9372E470, 16 bytes long.
 Data: <&#216;W&#192;{&#246;           > D8 57 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017F9372E290, 16 bytes long.
 Data: <P &#192;{&#246;           > 50 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017F9372DD40, 16 bytes long.
 Data: <0 &#192;{&#246;           > 30 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F9372DCF0, 16 bytes long.
 Data: <&#224; &#192;{&#246;           > E0 02 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017F9372D700, 16 bytes long.
 Data: <  &#192;{&#246;           > 10 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017F9372E0B0, 16 bytes long.
 Data: <p &#192;{&#246;           > 70 04 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017F9372DFC0, 16 bytes long.
 Data: < &#192;&#190;{&#246;           > 18 C0 BE 7B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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