Task 38583211

Name HIF2A_A21_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1266_0
Workunit 31547382
Created 13 Dec 2025, 22:36:12 UTC
Sent 13 Dec 2025, 22:36:30 UTC
Report deadline 18 Dec 2025, 22:36:30 UTC
Received 14 Dec 2025, 6:36:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 2 min 19 sec
CPU time 4 hours 45 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.39 MB
Peak swap size 12.79 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:32:12 (31496): wrapper (7.9.26016): starting
17:32:12 (31496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
17:32:13 (31496): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:32:13 (31496): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:35:54 (31496): C:/Windows/system32/cmd.exe exited; CPU time 17115.421875
22:35:54 (31496): 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: 303021833 bytes.
Dumping objects ->
{3835312} normal block at 0x0000025FE221C260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000025FE221D0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000025FE221CB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000025FE04A4C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000025FE04A4BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000025FE2266A70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000025FE227E680, 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) : {3835223} normal block at 0x0000025FE049D020, 8 bytes long.
 Data: <  &#155;&#224;_   > 00 00 9B E0 5F 02 00 00 
{3834575} normal block at 0x0000025FE227E7E0, 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 0x0000025FE049D1B0, 8 bytes long.
 Data: < &#214;H&#224;_   > 00 D6 48 E0 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025FE0490DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025FE04919C0, 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 0x0000025FE04A5750, 16 bytes long.
 Data: < gJ&#224;_           > 18 67 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025FE04A6010, 16 bytes long.
 Data: <&#240;fJ&#224;_           > F0 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025FE04A0900, 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 0x0000025FE04A61A0, 16 bytes long.
 Data: <&#200;fJ&#224;_           > C8 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025FE04A5F70, 16 bytes long.
 Data: <&#160;fJ&#224;_           > A0 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FE04A5F20, 16 bytes long.
 Data: <xfJ&#224;_           > 78 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FE04A59D0, 16 bytes long.
 Data: <PfJ&#224;_           > 50 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FE04A4820, 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 0x0000025FE04A55C0, 16 bytes long.
 Data: <8 I&#224;_           > 38 06 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FE04A1740, 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 0x0000025FE04A5430, 16 bytes long.
 Data: <  I&#224;_           > 10 06 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FE04A6290, 16 bytes long.
 Data: <&#232; I&#224;_           > E8 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FE04A5DE0, 16 bytes long.
 Data: <&#192; I&#224;_           > C0 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FE04A5570, 16 bytes long.
 Data: <  I&#224;_           > 98 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FE04A5B10, 16 bytes long.
 Data: <p I&#224;_           > 70 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FE04A5D90, 16 bytes long.
 Data: <H I&#224;_           > 48 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FE04A1440, 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 0x0000025FE04A5D40, 16 bytes long.
 Data: <  I&#224;_           > 20 05 49 E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FE0490520, 320 bytes long.
 Data: <@]J&#224;_   @ J&#224;_   > 40 5D 4A E0 5F 02 00 00 40 14 4A E0 5F 02 00 00 
{276} normal block at 0x0000025FE04A5840, 16 bytes long.
 Data: <0fJ&#224;_           > 30 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FE04A5520, 16 bytes long.
 Data: < fJ&#224;_           > 08 66 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FE04A0D20, 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 0x0000025FE04A5BB0, 16 bytes long.
 Data: <&#224;eJ&#224;_           > E0 65 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FE04A0D80, 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 0x0000025FE04A5700, 16 bytes long.
 Data: <(eJ&#224;_           > 28 65 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FE04A5C00, 16 bytes long.
 Data: < eJ&#224;_           > 00 65 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FE04A57F0, 16 bytes long.
 Data: <&#216;dJ&#224;_           > D8 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FE04A62E0, 16 bytes long.
 Data: <&#176;dJ&#224;_           > B0 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FE04A5ED0, 16 bytes long.
 Data: < dJ&#224;_           > 88 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FE04A57A0, 16 bytes long.
 Data: <`dJ&#224;_           > 60 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FE04A6380, 16 bytes long.
 Data: < LJ&#224;_           > 80 4C 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FE04A4C80, 40 bytes long.
 Data: < cJ&#224;_   pj&&#226;_   > 80 63 4A E0 5F 02 00 00 70 6A 26 E2 5F 02 00 00 
{262} normal block at 0x0000025FE04A54D0, 16 bytes long.
 Data: <@dJ&#224;_           > 40 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FE04A5E80, 16 bytes long.
 Data: < dJ&#224;_           > 18 64 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FE04A1080, 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 0x0000025FE04A5480, 16 bytes long.
 Data: <&#240;cJ&#224;_           > F0 63 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025FE04A63F0, 992 bytes long.
 Data: < TJ&#224;_     J&#224;_   > 80 54 4A E0 5F 02 00 00 80 10 4A E0 5F 02 00 00 
{94} normal block at 0x0000025FE04A1800, 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 0x0000025FE049D660, 16 bytes long.
 Data: < OJ&#224;_           > 20 4F 4A E0 5F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025FE04A4F20, 40 bytes long.
 Data: <`&#214;I&#224;_     J&#224;_   > 60 D6 49 E0 5F 02 00 00 00 18 4A E0 5F 02 00 00 
{71} normal block at 0x0000025FE049DBB0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025FE049D3E0, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025FE049DA70, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025FE049D7F0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025FE049D160, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FE049CFD0, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FE049D480, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FE049D980, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FE049DB10, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FE049DED0, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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