Task 38603755

Name PTP1B_A10_A11_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND4243_0
Workunit 31557975
Created 11 Apr 2026, 2:27:18 UTC
Sent 11 Apr 2026, 2:27:25 UTC
Report deadline 16 Apr 2026, 2:27:25 UTC
Received 11 Apr 2026, 6:07:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 3 hours 40 min 2 sec
CPU time 3 hours 40 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.66 MB
Peak swap size 12.85 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:32:15 (33740): wrapper (7.9.26016): starting
04:32:15 (33740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A11_0.pdb
QB_A10_A11_0.xml
QB_A10_A11.inpcrd
QB_A10_A11_input.yaml
QB_A10_A11.pdb
QB_A10_A11.prmtop
QB_A10_A11_sys.xml
run.bat
run.sh
04:32:16 (33740): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:32:16 (33740): 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\5\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\5\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:07:02 (33740): C:/Windows/system32/cmd.exe exited; CPU time 13241.187500
08:07:02 (33740): 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: 219520907 bytes.
Dumping objects ->
{3835318} normal block at 0x0000022A0D76D850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000022A0D76DF50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000022A0D76DE00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x0000022A0D76E260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000022A0B094F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x0000022A0D7BA430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000022A0D7CF660, 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) : {3835229} normal block at 0x0000022A0B089AB0, 8 bytes long.
 Data: <    *   > 00 00 02 0B 2A 02 00 00 
{3834583} normal block at 0x0000022A0D7CF3A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000022A0B089560, 8 bytes long.
 Data: <&#176;&#159;  *   > B0 9F 0B 0B 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022A0B081500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022A0B08AA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022A0B096270, 16 bytes long.
 Data: <Xu	 *           > 58 75 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022A0B096A40, 16 bytes long.
 Data: <0u	 *           > 30 75 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022A0B092260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022A0B096EF0, 16 bytes long.
 Data: < u	 *           > 08 75 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022A0B096FE0, 16 bytes long.
 Data: <&#224;t	 *           > E0 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A0B0969A0, 16 bytes long.
 Data: <&#184;t	 *           > B8 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A0B096B80, 16 bytes long.
 Data: < t	 *           > 90 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022A0B095120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022A0B096CC0, 16 bytes long.
 Data: <x   *           > 78 07 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022A0B0928C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022A0B0968B0, 16 bytes long.
 Data: <P   *           > 50 07 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A0B097170, 16 bytes long.
 Data: <(   *           > 28 07 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A0B096E50, 16 bytes long.
 Data: <    *           > 00 07 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A0B096950, 16 bytes long.
 Data: <&#216;   *           > D8 06 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A0B096F90, 16 bytes long.
 Data: <&#176;   *           > B0 06 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A0B096860, 16 bytes long.
 Data: <    *           > 88 06 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A0B092C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022A0B097080, 16 bytes long.
 Data: <`   *           > 60 06 08 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A0B080660, 320 bytes long.
 Data: < p	 *    ,	 *   > 80 70 09 0B 2A 02 00 00 80 2C 09 0B 2A 02 00 00 
{280} normal block at 0x0000022A0B0967C0, 16 bytes long.
 Data: <pt	 *           > 70 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A0B0969F0, 16 bytes long.
 Data: <Ht	 *           > 48 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A0B092320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022A0B096770, 16 bytes long.
 Data: < t	 *           > 20 74 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A0B091FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022A0B097120, 16 bytes long.
 Data: <hs	 *           > 68 73 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A0B096720, 16 bytes long.
 Data: <@s	 *           > 40 73 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A0B096F40, 16 bytes long.
 Data: < s	 *           > 18 73 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A0B096810, 16 bytes long.
 Data: <&#240;r	 *           > F0 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A0B0966D0, 16 bytes long.
 Data: <&#200;r	 *           > C8 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A0B096900, 16 bytes long.
 Data: <&#160;r	 *           > A0 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A0B0962C0, 16 bytes long.
 Data: < J	 *           > 90 4A 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A0B094A90, 40 bytes long.
 Data: <&#192;b	 *   0&#164;{ *   > C0 62 09 0B 2A 02 00 00 30 A4 7B 0D 2A 02 00 00 
{266} normal block at 0x0000022A0B096EA0, 16 bytes long.
 Data: < r	 *           > 80 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A0B0971C0, 16 bytes long.
 Data: <Xr	 *           > 58 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A0B0921A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022A0B096BD0, 16 bytes long.
 Data: <0r	 *           > 30 72 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A0B097230, 992 bytes long.
 Data: <&#208;k	 *   &#160;!	 *   > D0 6B 09 0B 2A 02 00 00 A0 21 09 0B 2A 02 00 00 
{98} normal block at 0x0000022A0B0920E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022A0B089C90, 16 bytes long.
 Data: <&#208;O	 *           > D0 4F 09 0B 2A 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022A0B094FD0, 40 bytes long.
 Data: < &#156;  *   &#224; 	 *   > 90 9C 08 0B 2A 02 00 00 E0 20 09 0B 2A 02 00 00 
{75} normal block at 0x0000022A0B089880, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022A0B089060, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022A0B0892E0, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022A0B089C40, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022A0B0896A0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022A0B089290, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022A0B0893D0, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A0B088E80, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A0B0894C0, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A0B089380, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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