Task 38584351

Name HIF2A_A32_A23_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5573_1
Workunit 31546020
Created 17 Dec 2025, 10:50:49 UTC
Sent 17 Dec 2025, 10:50:58 UTC
Report deadline 22 Dec 2025, 10:50:58 UTC
Received 17 Dec 2025, 17:10:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 352477
Run time 6 hours 16 min 59 sec
CPU time 5 hours 56 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,856.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.88 MB
Peak swap size 3.38 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:56:27 (20432): wrapper (7.9.26016): starting
13:56:27 (20432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
13:56:29 (20432): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:29 (20432): 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 'E:\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 'E:\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
20:09:45 (20432): C:/Windows/system32/cmd.exe exited; CPU time 21391.250000
20:09:45 (20432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 613162613 bytes.
Dumping objects ->
{3835483} normal block at 0x00000000024BDB30, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000000024BDAC0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000000024BDDD0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x00000000024BD510, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x00000000024BD5F0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x00000000006159E0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x000000000067E9B0, 141 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) : {3835394} normal block at 0x0000000000611040, 8 bytes long.
 Data: <  ]     > 00 00 5D 00 00 00 00 00 
{3834724} normal block at 0x000000000067E0C0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834075} normal block at 0x0000000000610460, 8 bytes long.
 Data: < &#176;m     > 10 B0 6D 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {369} normal block at 0x00000000006013A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{354} normal block at 0x0000000000618270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{353} normal block at 0x000000000061ADC0, 16 bytes long.
 Data: < Oa             > 88 4F 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{352} normal block at 0x000000000061AD20, 16 bytes long.
 Data: <`Oa             > 60 4F 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{351} normal block at 0x000000000061BAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{350} normal block at 0x000000000061A460, 16 bytes long.
 Data: <8Oa             > 38 4F 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{349} normal block at 0x000000000061A320, 16 bytes long.
 Data: < Oa             > 10 4F 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{348} normal block at 0x000000000061A5A0, 16 bytes long.
 Data: <&#232;Na             > E8 4E 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{347} normal block at 0x000000000061AE10, 16 bytes long.
 Data: <&#192;Na             > C0 4E 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{346} normal block at 0x0000000000611DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{345} normal block at 0x000000000061A3C0, 16 bytes long.
 Data: <&#248;&#181;`             > F8 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{344} normal block at 0x000000000061AFC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{343} normal block at 0x000000000061AE60, 16 bytes long.
 Data: <&#208;&#181;`             > D0 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{341} normal block at 0x000000000061A190, 16 bytes long.
 Data: <&#168;&#181;`             > A8 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{340} normal block at 0x000000000061A2D0, 16 bytes long.
 Data: <&#128;&#181;`             > 80 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{339} normal block at 0x000000000061ACD0, 16 bytes long.
 Data: <X&#181;`             > 58 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{338} normal block at 0x000000000061A230, 16 bytes long.
 Data: <0&#181;`             > 30 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{337} normal block at 0x000000000061A140, 16 bytes long.
 Data: < &#181;`             > 08 B5 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{336} normal block at 0x000000000060E1D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{335} normal block at 0x000000000061A410, 16 bytes long.
 Data: <&#224;&#180;`             > E0 B4 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000000000060B4E0, 320 bytes long.
 Data: < &#164;a     &#208;&#225;`     > 10 A4 61 00 00 00 00 00 D0 E1 60 00 00 00 00 00 
{333} normal block at 0x000000000061A1E0, 16 bytes long.
 Data: <&#160;Na             > A0 4E 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000000000061AC80, 16 bytes long.
 Data: <xNa             > 78 4E 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000000000060E770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{330} normal block at 0x000000000061AEB0, 16 bytes long.
 Data: <PNa             > 50 4E 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000000000060E2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{328} normal block at 0x000000000061A550, 16 bytes long.
 Data: < Ma             > 98 4D 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000000000061AC30, 16 bytes long.
 Data: <pMa             > 70 4D 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x0000000000610780, 16 bytes long.
 Data: <HMa             > 48 4D 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x00000000006105A0, 16 bytes long.
 Data: < Ma             > 20 4D 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x00000000006104B0, 16 bytes long.
 Data: <&#248;La             > F8 4C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{323} normal block at 0x0000000000610320, 16 bytes long.
 Data: <&#208;La             > D0 4C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x0000000000610FA0, 16 bytes long.
 Data: <&#208; a             > D0 1C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x0000000000611CD0, 40 bytes long.
 Data: <&#160; a     &#224;Ya     > A0 0F 61 00 00 00 00 00 E0 59 61 00 00 00 00 00 
{319} normal block at 0x00000000006107D0, 16 bytes long.
 Data: <&#176;La             > B0 4C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x0000000000610BE0, 16 bytes long.
 Data: < La             > 88 4C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000000000060EC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{316} normal block at 0x0000000000610690, 16 bytes long.
 Data: <`La             > 60 4C 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000000000614C60, 992 bytes long.
 Data: <&#144; a     P&#236;`     > 90 06 61 00 00 00 00 00 50 EC 60 00 00 00 00 00 
{151} normal block at 0x000000000060EBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{150} normal block at 0x0000000000610CD0, 16 bytes long.
 Data: <&#160; a             > A0 1A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{149} normal block at 0x0000000000611AA0, 40 bytes long.
 Data: <&#208; a     &#240;&#235;`     > D0 0C 61 00 00 00 00 00 F0 EB 60 00 00 00 00 00 
{128} normal block at 0x00000000006103C0, 16 bytes long.
 Data: <&#128;&#234;&#241; &#247;           > 80 EA F1 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{127} normal block at 0x0000000000610370, 16 bytes long.
 Data: <@&#233;&#241; &#247;           > 40 E9 F1 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{126} normal block at 0x0000000000610F50, 16 bytes long.
 Data: <&#248;W&#238; &#247;           > F8 57 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{125} normal block at 0x00000000006109B0, 16 bytes long.
 Data: <&#216;W&#238; &#247;           > D8 57 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{124} normal block at 0x0000000000610D20, 16 bytes long.
 Data: <P &#238; &#247;           > 50 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{123} normal block at 0x0000000000610E60, 16 bytes long.
 Data: <0 &#238; &#247;           > 30 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{122} normal block at 0x0000000000610AA0, 16 bytes long.
 Data: <&#224; &#238; &#247;           > E0 02 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{121} normal block at 0x0000000000610FF0, 16 bytes long.
 Data: <  &#238; &#247;           > 10 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{120} normal block at 0x0000000000611180, 16 bytes long.
 Data: <p &#238; &#247;           > 70 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{119} normal block at 0x0000000000610410, 16 bytes long.
 Data: < &#192;&#236; &#247;           > 18 C0 EC 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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