Task 38630745

Name MCL1_RE_A33_A12_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND6363_1
Workunit 31579923
Created 25 Apr 2026, 15:56:56 UTC
Sent 25 Apr 2026, 15:57:15 UTC
Report deadline 30 Apr 2026, 15:57:15 UTC
Received 25 Apr 2026, 23:01:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638067
Run time 3 hours 41 min 56 sec
CPU time 3 hours 37 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,125.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 551.82 MB
Peak swap size 12.60 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:20:41 (40496): wrapper (7.9.26016): starting
21:20:41 (40496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
21:20:42 (40496): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:42 (40496): 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
01:01:29 (40496): C:/Windows/system32/cmd.exe exited; CPU time 13070.125000
01:01:29 (40496): 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: 409844985 bytes.
Dumping objects ->
{3835630} normal block at 0x0000016BFA86B660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000016BFA86B120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x0000016BFA86BCF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835597} normal block at 0x0000016BFA86B430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x0000016BFA86B4A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835555} normal block at 0x0000016BFC5AA010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000016BFC5C0F60, 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) : {3835541} normal block at 0x0000016BFA83B7F0, 8 bytes long.
 Data: <  &#207;&#250;k   > 00 00 CF FA 6B 01 00 00 
{3834759} normal block at 0x0000016BFC5C07D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x0000016BFA83BED0, 8 bytes long.
 Data: <&#224;dc&#252;k   > E0 64 63 FC 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000016BFA832130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000016BFA832800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x0000016BFA847FA0, 16 bytes long.
 Data: <H&#140;&#132;&#250;k           > 48 8C 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000016BFA848540, 16 bytes long.
 Data: < &#140;&#132;&#250;k           > 20 8C 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000016BFA840720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x0000016BFA848810, 16 bytes long.
 Data: <&#248;&#139;&#132;&#250;k           > F8 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000016BFA848180, 16 bytes long.
 Data: <&#208;&#139;&#132;&#250;k           > D0 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016BFA8484A0, 16 bytes long.
 Data: <&#168;&#139;&#132;&#250;k           > A8 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000016BFA848590, 16 bytes long.
 Data: < &#139;&#132;&#250;k           > 80 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016BFA841880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x0000016BFA847E60, 16 bytes long.
 Data: <h &#131;&#250;k           > 68 03 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016BFA8404E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x0000016BFA848270, 16 bytes long.
 Data: <@ &#131;&#250;k           > 40 03 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016BFA848310, 16 bytes long.
 Data: <  &#131;&#250;k           > 18 03 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016BFA847F00, 16 bytes long.
 Data: <&#240; &#131;&#250;k           > F0 02 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016BFA847B90, 16 bytes long.
 Data: <&#200; &#131;&#250;k           > C8 02 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016BFA847B40, 16 bytes long.
 Data: <&#160; &#131;&#250;k           > A0 02 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016BFA8482C0, 16 bytes long.
 Data: <x &#131;&#250;k           > 78 02 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016BFA840420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x0000016BFA8486D0, 16 bytes long.
 Data: <P &#131;&#250;k           > 50 02 83 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016BFA830250, 320 bytes long.
 Data: <&#208;&#134;&#132;&#250;k     &#132;&#250;k   > D0 86 84 FA 6B 01 00 00 20 04 84 FA 6B 01 00 00 
{288} normal block at 0x0000016BFA847E10, 16 bytes long.
 Data: <`&#139;&#132;&#250;k           > 60 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016BFA848130, 16 bytes long.
 Data: <8&#139;&#132;&#250;k           > 38 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016BFA840D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x0000016BFA8480E0, 16 bytes long.
 Data: < &#139;&#132;&#250;k           > 10 8B 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016BFA840F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x0000016BFA847AF0, 16 bytes long.
 Data: <X&#138;&#132;&#250;k           > 58 8A 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016BFA847BE0, 16 bytes long.
 Data: <0&#138;&#132;&#250;k           > 30 8A 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016BFA847A50, 16 bytes long.
 Data: < &#138;&#132;&#250;k           > 08 8A 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016BFA8484F0, 16 bytes long.
 Data: <&#224;&#137;&#132;&#250;k           > E0 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016BFA847C30, 16 bytes long.
 Data: <&#184;&#137;&#132;&#250;k           > B8 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016BFA847F50, 16 bytes long.
 Data: < &#137;&#132;&#250;k           > 90 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016BFA847DC0, 16 bytes long.
 Data: <&#240; &#132;&#250;k           > F0 11 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016BFA8411F0, 40 bytes long.
 Data: <&#192;}&#132;&#250;k    &#160;Z&#252;k   > C0 7D 84 FA 6B 01 00 00 10 A0 5A FC 6B 01 00 00 
{274} normal block at 0x0000016BFA848450, 16 bytes long.
 Data: <p&#137;&#132;&#250;k           > 70 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016BFA847EB0, 16 bytes long.
 Data: <H&#137;&#132;&#250;k           > 48 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016BFA840780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x0000016BFA847D70, 16 bytes long.
 Data: < &#137;&#132;&#250;k           > 20 89 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016BFA848920, 992 bytes long.
 Data: <p}&#132;&#250;k     &#132;&#250;k   > 70 7D 84 FA 6B 01 00 00 80 07 84 FA 6B 01 00 00 
{106} normal block at 0x0000016BFA8408A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x0000016BFA83B840, 16 bytes long.
 Data: <  &#132;&#250;k           > 90 14 84 FA 6B 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000016BFA841490, 40 bytes long.
 Data: <@&#184;&#131;&#250;k   &#160; &#132;&#250;k   > 40 B8 83 FA 6B 01 00 00 A0 08 84 FA 6B 01 00 00 
{83} normal block at 0x0000016BFA83B340, 16 bytes long.
 Data: < &#234;$7&#246;           > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000016BFA83B660, 16 bytes long.
 Data: <@&#233;$7&#246;           > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000016BFA83BBB0, 16 bytes long.
 Data: <&#248;W!7&#246;           > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000016BFA83BB60, 16 bytes long.
 Data: <&#216;W!7&#246;           > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000016BFA83BB10, 16 bytes long.
 Data: <P !7&#246;           > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000016BFA83B750, 16 bytes long.
 Data: <0 !7&#246;           > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000016BFA83B520, 16 bytes long.
 Data: <&#224; !7&#246;           > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000016BFA83B700, 16 bytes long.
 Data: <  !7&#246;           > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000016BFA83B610, 16 bytes long.
 Data: <p !7&#246;           > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000016BFA83BAC0, 16 bytes long.
 Data: < &#192; 7&#246;           > 18 C0 1F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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