Task 38629031

Name cdk8_A22_A11_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND9310_0
Workunit 31578585
Created 25 Apr 2026, 0:30:18 UTC
Sent 25 Apr 2026, 0:30:22 UTC
Report deadline 30 Apr 2026, 0:30:22 UTC
Received 25 Apr 2026, 12:39:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 6 hours 26 min 24 sec
CPU time 6 hours 22 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.01 GB
Peak swap size 25.52 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:13:09 (181176): wrapper (7.9.26016): starting
01:13:09 (181176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A11_0.pdb
QB_A22_A11_0.xml
QB_A22_A11.inpcrd
QB_A22_A11_input.yaml
QB_A22_A11.pdb
QB_A22_A11.prmtop
QB_A22_A11_sys.xml
run.bat
run.sh
01:13:10 (181176): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:13:10 (181176): 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
07:38:59 (181176): C:/Windows/system32/cmd.exe exited; CPU time 22966.578125
07:38:59 (181176): 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: 450246365 bytes.
Dumping objects ->
{3835319} normal block at 0x00000184790E5980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x00000184790E5C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x00000184790E5DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x00000184790E58A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000184790E5360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000001847900EDB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000018479070950, 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) : {3835230} normal block at 0x0000018476FBD4E0, 8 bytes long.
 Data: <  jw&#132;   > 00 00 6A 77 84 01 00 00 
{3834578} normal block at 0x0000018479070C10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000018476FBE110, 8 bytes long.
 Data: <p&#185;&#254;v&#132;   > 70 B9 FE 76 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018476FB0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018476FB22F0, 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 0x0000018476FC7BD0, 16 bytes long.
 Data: <&#168; &#252;v&#132;           > A8 08 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018476FC82B0, 16 bytes long.
 Data: <  &#252;v&#132;           > 80 08 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018476FC0FC0, 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 0x0000018476FC7E50, 16 bytes long.
 Data: <X &#252;v&#132;           > 58 08 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018476FC8120, 16 bytes long.
 Data: <0 &#252;v&#132;           > 30 08 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018476FC7D60, 16 bytes long.
 Data: <  &#252;v&#132;           > 08 08 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018476FC8530, 16 bytes long.
 Data: <&#224; &#252;v&#132;           > E0 07 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018476FC6370, 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 0x0000018476FC8800, 16 bytes long.
 Data: <&#200;*&#251;v&#132;           > C8 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018476FC1320, 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 0x0000018476FC79A0, 16 bytes long.
 Data: <&#160;*&#251;v&#132;           > A0 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018476FC7D10, 16 bytes long.
 Data: <x*&#251;v&#132;           > 78 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018476FC84E0, 16 bytes long.
 Data: <P*&#251;v&#132;           > 50 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018476FC7F40, 16 bytes long.
 Data: <(*&#251;v&#132;           > 28 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018476FC7B30, 16 bytes long.
 Data: < *&#251;v&#132;           > 00 2A FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018476FC8490, 16 bytes long.
 Data: <&#216;)&#251;v&#132;           > D8 29 FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018476FC1380, 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 0x0000018476FC7E00, 16 bytes long.
 Data: <&#176;)&#251;v&#132;           > B0 29 FB 76 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018476FB29B0, 320 bytes long.
 Data: < ~&#252;v&#132;     &#252;v&#132;   > 00 7E FC 76 84 01 00 00 80 13 FC 76 84 01 00 00 
{276} normal block at 0x0000018476FC7A90, 16 bytes long.
 Data: <&#192; &#252;v&#132;           > C0 07 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018476FC7CC0, 16 bytes long.
 Data: <  &#252;v&#132;           > 98 07 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018476FC16E0, 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 0x0000018476FC7DB0, 16 bytes long.
 Data: <p &#252;v&#132;           > 70 07 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018476FC1080, 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 0x0000018476FC87B0, 16 bytes long.
 Data: <&#184; &#252;v&#132;           > B8 06 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018476FC86C0, 16 bytes long.
 Data: <  &#252;v&#132;           > 90 06 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018476FC8760, 16 bytes long.
 Data: <h &#252;v&#132;           > 68 06 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018476FC8440, 16 bytes long.
 Data: <@ &#252;v&#132;           > 40 06 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018476FC8210, 16 bytes long.
 Data: <  &#252;v&#132;           > 18 06 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018476FC7A40, 16 bytes long.
 Data: <&#240; &#252;v&#132;           > F0 05 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018476FC7FE0, 16 bytes long.
 Data: < c&#252;v&#132;           > 00 63 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018476FC6300, 40 bytes long.
 Data: <&#224; &#252;v&#132;   &#176;&#237; y&#132;   > E0 7F FC 76 84 01 00 00 B0 ED 00 79 84 01 00 00 
{262} normal block at 0x0000018476FC7EF0, 16 bytes long.
 Data: <&#208; &#252;v&#132;           > D0 05 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018476FC8710, 16 bytes long.
 Data: <&#168; &#252;v&#132;           > A8 05 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018476FC0CC0, 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 0x0000018476FC85D0, 16 bytes long.
 Data: <  &#252;v&#132;           > 80 05 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018476FC0580, 992 bytes long.
 Data: <&#208;&#133;&#252;v&#132;   &#192; &#252;v&#132;   > D0 85 FC 76 84 01 00 00 C0 0C FC 76 84 01 00 00 
{94} normal block at 0x0000018476FC1560, 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 0x0000018476FBD670, 16 bytes long.
 Data: < b&#252;v&#132;           > 90 62 FC 76 84 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018476FC6290, 40 bytes long.
 Data: <p&#214;&#251;v&#132;   ` &#252;v&#132;   > 70 D6 FB 76 84 01 00 00 60 15 FC 76 84 01 00 00 
{71} normal block at 0x0000018476FBDFD0, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018476FBDCB0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018476FBDAD0, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018476FBD8F0, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018476FBD210, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018476FBDA80, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018476FBDE40, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018476FBDDF0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018476FBDF30, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018476FBD850, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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