Task 38634506

Name MCL1_RE_A23_A40_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND7214_0
Workunit 31583058
Created 28 Apr 2026, 4:11:58 UTC
Sent 28 Apr 2026, 4:11:59 UTC
Report deadline 3 May 2026, 4:11:59 UTC
Received 28 Apr 2026, 21:50:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 45 min 23 sec
CPU time 3 hours 16 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.97 MB
Peak swap size 12.73 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:01:10 (43168): wrapper (7.9.26016): starting
20:01:10 (43168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
20:01:11 (43168): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:11 (43168): 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:\Boinc\005\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:\Boinc\005\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
23:50:10 (43168): C:/Windows/system32/cmd.exe exited; CPU time 11787.125000
23:50:10 (43168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 422351759 bytes.
Dumping objects ->
{3835543} normal block at 0x000001D568BE4650, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001D56AA01B10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000001D56AA01B70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000001D56AA01630, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000001D56AA00A90, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000001D568BE45E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000001D568C314C0, 140 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) : {3835453} normal block at 0x000001D568BDD2D0, 8 bytes long.
 Data: <  &#186;h&#213;   > 00 00 BA 68 D5 01 00 00 
{3834677} normal block at 0x000001D568C30B00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D568BDCF10, 8 bytes long.
 Data: <P<&#161;j&#213;   > 50 3C A1 6A D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D568BD1BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D568BCE7F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D568BE5A70, 16 bytes long.
 Data: <&#200;a&#190;h&#213;           > C8 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D568BE50C0, 16 bytes long.
 Data: <&#160;a&#190;h&#213;           > A0 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D568BE0B10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D568BE54D0, 16 bytes long.
 Data: <xa&#190;h&#213;           > 78 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D568BE5250, 16 bytes long.
 Data: <Pa&#190;h&#213;           > 50 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D568BE5D90, 16 bytes long.
 Data: <(a&#190;h&#213;           > 28 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D568BE5840, 16 bytes long.
 Data: < a&#190;h&#213;           > 00 61 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D568BE4880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D568BE5930, 16 bytes long.
 Data: <  &#189;h&#213;           > 08 13 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D568BE0AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D568BE5480, 16 bytes long.
 Data: <&#224; &#189;h&#213;           > E0 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D568BE5C50, 16 bytes long.
 Data: <&#184; &#189;h&#213;           > B8 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D568BE5CF0, 16 bytes long.
 Data: <  &#189;h&#213;           > 90 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D568BE55C0, 16 bytes long.
 Data: <h &#189;h&#213;           > 68 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D568BE59D0, 16 bytes long.
 Data: <@ &#189;h&#213;           > 40 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D568BE57F0, 16 bytes long.
 Data: <  &#189;h&#213;           > 18 12 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D568BE0ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D568BE58E0, 16 bytes long.
 Data: <&#240; &#189;h&#213;           > F0 11 BD 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D568BD11F0, 320 bytes long.
 Data: <&#224;X&#190;h&#213;   &#208; &#190;h&#213;   > E0 58 BE 68 D5 01 00 00 D0 0E BE 68 D5 01 00 00 
{270} normal block at 0x000001D568BE51B0, 16 bytes long.
 Data: <&#224;`&#190;h&#213;           > E0 60 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D568BE5160, 16 bytes long.
 Data: <&#184;`&#190;h&#213;           > B8 60 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D568BE0CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D568BE5570, 16 bytes long.
 Data: < `&#190;h&#213;           > 90 60 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D568BE1110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D568BE5890, 16 bytes long.
 Data: <&#216;_&#190;h&#213;           > D8 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D568BE4FD0, 16 bytes long.
 Data: <&#176;_&#190;h&#213;           > B0 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D568BE5A20, 16 bytes long.
 Data: < _&#190;h&#213;           > 88 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D568BE5070, 16 bytes long.
 Data: <`_&#190;h&#213;           > 60 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D568BE5C00, 16 bytes long.
 Data: <8_&#190;h&#213;           > 38 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D568BE5200, 16 bytes long.
 Data: < _&#190;h&#213;           > 10 5F BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D568BE5700, 16 bytes long.
 Data: <0G&#190;h&#213;           > 30 47 BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D568BE4730, 40 bytes long.
 Data: < W&#190;h&#213;   &#224;E&#190;h&#213;   > 00 57 BE 68 D5 01 00 00 E0 45 BE 68 D5 01 00 00 
{256} normal block at 0x000001D568BE5520, 16 bytes long.
 Data: <&#240;^&#190;h&#213;           > F0 5E BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D568BE4EE0, 16 bytes long.
 Data: <&#200;^&#190;h&#213;           > C8 5E BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D568BE0B70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D568BE57A0, 16 bytes long.
 Data: <&#160;^&#190;h&#213;           > A0 5E BE 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D568BE5EA0, 992 bytes long.
 Data: <&#160;W&#190;h&#213;   p &#190;h&#213;   > A0 57 BE 68 D5 01 00 00 70 0B BE 68 D5 01 00 00 
{88} normal block at 0x000001D568BE0750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D568BDDAA0, 16 bytes long.
 Data: <&#224;&#251;&#188;h&#213;           > E0 FB BC 68 D5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D568BCFBE0, 40 bytes long.
 Data: <&#160;&#218;&#189;h&#213;   P &#190;h&#213;   > A0 DA BD 68 D5 01 00 00 50 07 BE 68 D5 01 00 00 
{65} normal block at 0x000001D568BDD6E0, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D568BDCEC0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D568BDDA00, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D568BDD0F0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D568BDCE20, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D568BDD7D0, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D568BDD690, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D568BDD5F0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D568BDD9B0, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D568BDD230, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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