Task 38582668

Name HIF2A_A17_A16_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7847_0
Workunit 31546945
Created 13 Dec 2025, 9:20:48 UTC
Sent 13 Dec 2025, 9:20:51 UTC
Report deadline 18 Dec 2025, 9:20:51 UTC
Received 13 Dec 2025, 12:53:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 2 hours 14 min 36 sec
CPU time 1 hours 45 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.49 MB
Peak swap size 6.90 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:38:48 (17328): wrapper (7.9.26016): starting
02:38:48 (17328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
02:38:49 (17328): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:38:49 (17328): 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\10\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\10\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
04:52:46 (17328): C:/Windows/system32/cmd.exe exited; CPU time 6316.765625
04:52:46 (17328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 125253567 bytes.
Dumping objects ->
{3835662} normal block at 0x000001798193C9E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835651} normal block at 0x00000179FFC94D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835640} normal block at 0x00000179FFC94B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835629} normal block at 0x00000179FFC94A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000179FFC94E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835587} normal block at 0x000001798198AA20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x0000017981933FC0, 235 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) : {3835573} normal block at 0x00000179FFC8DEF0, 8 bytes long.
 Data: <  &#238;&#255;y   > 00 00 EE FF 79 01 00 00 
{3834747} normal block at 0x0000017981933E90, 235 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 0x00000179FFC8DEA0, 8 bytes long.
 Data: <&#160;&#215;&#199;&#255;y   > A0 D7 C7 FF 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000179FFC81310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000179FFC81DA0, 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 0x00000179FFC96630, 16 bytes long.
 Data: <&#168;k&#201;&#255;y           > A8 6B C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000179FFC95F00, 16 bytes long.
 Data: < k&#201;&#255;y           > 80 6B C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000179FFC90060, 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 0x00000179FFC95E60, 16 bytes long.
 Data: <Xk&#201;&#255;y           > 58 6B C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000179FFC95C80, 16 bytes long.
 Data: <0k&#201;&#255;y           > 30 6B C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000179FFC95AF0, 16 bytes long.
 Data: < k&#201;&#255;y           > 08 6B C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000179FFC964F0, 16 bytes long.
 Data: <&#224;j&#201;&#255;y           > E0 6A C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179FFC94F50, 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 0x00000179FFC964A0, 16 bytes long.
 Data: <&#248;&#242;&#199;&#255;y           > F8 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000179FFC90360, 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 0x00000179FFC96180, 16 bytes long.
 Data: <&#208;&#242;&#199;&#255;y           > D0 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000179FFC95A50, 16 bytes long.
 Data: <&#168;&#242;&#199;&#255;y           > A8 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000179FFC95960, 16 bytes long.
 Data: < &#242;&#199;&#255;y           > 80 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000179FFC96810, 16 bytes long.
 Data: <X&#242;&#199;&#255;y           > 58 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179FFC95C30, 16 bytes long.
 Data: <0&#242;&#199;&#255;y           > 30 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179FFC95BE0, 16 bytes long.
 Data: < &#242;&#199;&#255;y           > 08 F2 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179FFC8F9A0, 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 0x00000179FFC966D0, 16 bytes long.
 Data: <&#224;&#241;&#199;&#255;y           > E0 F1 C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000179FFC7F1E0, 320 bytes long.
 Data: <&#208;f&#201;&#255;y   &#160;&#249;&#200;&#255;y   > D0 66 C9 FF 79 01 00 00 A0 F9 C8 FF 79 01 00 00 
{277} normal block at 0x00000179FFC959B0, 16 bytes long.
 Data: <&#192;j&#201;&#255;y           > C0 6A C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000179FFC95A00, 16 bytes long.
 Data: < j&#201;&#255;y           > 98 6A C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000179FFC8FB20, 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 0x00000179FFC967C0, 16 bytes long.
 Data: <pj&#201;&#255;y           > 70 6A C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000179FFC8F520, 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 0x00000179FFC95E10, 16 bytes long.
 Data: <&#184;i&#201;&#255;y           > B8 69 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000179FFC96130, 16 bytes long.
 Data: < i&#201;&#255;y           > 90 69 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000179FFC95AA0, 16 bytes long.
 Data: <hi&#201;&#255;y           > 68 69 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000179FFC95DC0, 16 bytes long.
 Data: <@i&#201;&#255;y           > 40 69 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000179FFC961D0, 16 bytes long.
 Data: < i&#201;&#255;y           > 18 69 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000179FFC96770, 16 bytes long.
 Data: <&#240;h&#201;&#255;y           > F0 68 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000179FFC96450, 16 bytes long.
 Data: <&#224;N&#201;&#255;y           > E0 4E C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000179FFC94EE0, 40 bytes long.
 Data: <Pd&#201;&#255;y    &#170;  y   > 50 64 C9 FF 79 01 00 00 20 AA 98 81 79 01 00 00 
{263} normal block at 0x00000179FFC95FF0, 16 bytes long.
 Data: <&#208;h&#201;&#255;y           > D0 68 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000179FFC96270, 16 bytes long.
 Data: <&#168;h&#201;&#255;y           > A8 68 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000179FFC902A0, 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 0x00000179FFC95EB0, 16 bytes long.
 Data: < h&#201;&#255;y           > 80 68 C9 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000179FFC96880, 992 bytes long.
 Data: <&#176;^&#201;&#255;y   &#160; &#201;&#255;y   > B0 5E C9 FF 79 01 00 00 A0 02 C9 FF 79 01 00 00 
{95} normal block at 0x00000179FFC8FBE0, 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 0x00000179FFC8D7C0, 16 bytes long.
 Data: <&#224;&#238;&#199;&#255;y           > E0 EE C7 FF 79 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000179FFC7EEE0, 40 bytes long.
 Data: <&#192;&#215;&#200;&#255;y   &#224;&#251;&#200;&#255;y   > C0 D7 C8 FF 79 01 00 00 E0 FB C8 FF 79 01 00 00 
{72} normal block at 0x00000179FFC8DA90, 16 bytes long.
 Data: < &#234; &#146;&#246;           > 80 EA 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000179FFC8D4F0, 16 bytes long.
 Data: <@&#233; &#146;&#246;           > 40 E9 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000179FFC8D220, 16 bytes long.
 Data: <&#248;W &#146;&#246;           > F8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000179FFC8DBD0, 16 bytes long.
 Data: <&#216;W &#146;&#246;           > D8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000179FFC8D810, 16 bytes long.
 Data: <P  &#146;&#246;           > 50 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000179FFC8DE00, 16 bytes long.
 Data: <0  &#146;&#246;           > 30 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000179FFC8D770, 16 bytes long.
 Data: <&#224;  &#146;&#246;           > E0 02 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000179FFC8D6D0, 16 bytes long.
 Data: <   &#146;&#246;           > 10 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000179FFC8D630, 16 bytes long.
 Data: <p  &#146;&#246;           > 70 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000179FFC8D5E0, 16 bytes long.
 Data: < &#192; &#146;&#246;           > 18 C0 00 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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