Task 38629835

Name MCL1_RE_A06_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND5270_0
Workunit 31579241
Created 25 Apr 2026, 7:58:02 UTC
Sent 25 Apr 2026, 7:58:18 UTC
Report deadline 30 Apr 2026, 7:58:18 UTC
Received 25 Apr 2026, 18:35:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 16 min 49 sec
CPU time 2 hours 56 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.50 MB
Peak swap size 6.92 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:19:42 (27428): wrapper (7.9.26016): starting
08:19:42 (27428): 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
08:19:43 (27428): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:19:43 (27428): 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
11:35:37 (27428): C:/Windows/system32/cmd.exe exited; CPU time 10565.328125
11:35:37 (27428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 174188397 bytes.
Dumping objects ->
{3835649} normal block at 0x000001CF6C13ECE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000001CF6A4570A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001CF6A456E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000001CF6A456E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001CF6A456D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000001CF6C18A330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000001CF6C1E7560, 155 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) : {3835560} normal block at 0x000001CF6A44DAC0, 8 bytes long.
 Data: <  >j&#207;   > 00 00 3E 6A CF 01 00 00 
{3834734} normal block at 0x000001CF6C1E73A0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001CF6A44D3E0, 8 bytes long.
 Data: < &#217;Cj&#207;   > 20 D9 43 6A CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CF6A441360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF6A4427A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CF6A4577B0, 16 bytes long.
 Data: <&#232;&#133;Ej&#207;           > E8 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF6A457DA0, 16 bytes long.
 Data: <&#192;&#133;Ej&#207;           > C0 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF6A44F810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CF6A4579E0, 16 bytes long.
 Data: < &#133;Ej&#207;           > 98 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF6A457760, 16 bytes long.
 Data: <p&#133;Ej&#207;           > 70 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF6A457C60, 16 bytes long.
 Data: <H&#133;Ej&#207;           > 48 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF6A457580, 16 bytes long.
 Data: < &#133;Ej&#207;           > 20 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF6A456B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CF6A457D50, 16 bytes long.
 Data: < +Dj&#207;           > 88 2B 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF6A44FA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CF6A457710, 16 bytes long.
 Data: <`+Dj&#207;           > 60 2B 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF6A457530, 16 bytes long.
 Data: <8+Dj&#207;           > 38 2B 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF6A457C10, 16 bytes long.
 Data: < +Dj&#207;           > 10 2B 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF6A457490, 16 bytes long.
 Data: <&#232;*Dj&#207;           > E8 2A 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF6A457670, 16 bytes long.
 Data: <&#192;*Dj&#207;           > C0 2A 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF6A457A30, 16 bytes long.
 Data: < *Dj&#207;           > 98 2A 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF6A44F750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CF6A4581B0, 16 bytes long.
 Data: <p*Dj&#207;           > 70 2A 44 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF6A442A70, 320 bytes long.
 Data: <&#176; Ej&#207;   P&#247;Dj&#207;   > B0 81 45 6A CF 01 00 00 50 F7 44 6A CF 01 00 00 
{277} normal block at 0x000001CF6A457EE0, 16 bytes long.
 Data: < &#133;Ej&#207;           > 00 85 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF6A457BC0, 16 bytes long.
 Data: <&#216;&#132;Ej&#207;           > D8 84 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF6A450110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CF6A457CB0, 16 bytes long.
 Data: <&#176;&#132;Ej&#207;           > B0 84 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF6A450530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CF6A457DF0, 16 bytes long.
 Data: <&#248;&#131;Ej&#207;           > F8 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF6A4578F0, 16 bytes long.
 Data: <&#208;&#131;Ej&#207;           > D0 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF6A457AD0, 16 bytes long.
 Data: <&#168;&#131;Ej&#207;           > A8 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF6A457620, 16 bytes long.
 Data: < &#131;Ej&#207;           > 80 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF6A457440, 16 bytes long.
 Data: <X&#131;Ej&#207;           > 58 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF6A4574E0, 16 bytes long.
 Data: <0&#131;Ej&#207;           > 30 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF6A4573F0, 16 bytes long.
 Data: <0pEj&#207;           > 30 70 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF6A457030, 40 bytes long.
 Data: <&#240;sEj&#207;   0&#163; l&#207;   > F0 73 45 6A CF 01 00 00 30 A3 18 6C CF 01 00 00 
{263} normal block at 0x000001CF6A458160, 16 bytes long.
 Data: < &#131;Ej&#207;           > 10 83 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF6A457350, 16 bytes long.
 Data: <&#232;&#130;Ej&#207;           > E8 82 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF6A44FCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CF6A4573A0, 16 bytes long.
 Data: <&#192;&#130;Ej&#207;           > C0 82 45 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF6A4582C0, 992 bytes long.
 Data: <&#160;sEj&#207;   &#240;&#252;Dj&#207;   > A0 73 45 6A CF 01 00 00 F0 FC 44 6A CF 01 00 00 
{95} normal block at 0x000001CF6A450290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CF6A44D570, 16 bytes long.
 Data: <&#240;&#212;Cj&#207;           > F0 D4 43 6A CF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CF6A43D4F0, 40 bytes long.
 Data: <p&#213;Dj&#207;     Ej&#207;   > 70 D5 44 6A CF 01 00 00 90 02 45 6A CF 01 00 00 
{72} normal block at 0x000001CF6A44D520, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF6A44D980, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF6A44D4D0, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF6A44DE30, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF6A44E240, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF6A44DC50, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF6A44DDE0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF6A44DCA0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF6A44DBB0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF6A44E1F0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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