Task 38584350

Name HIF2A_A32_A23_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1493_1
Workunit 31546018
Created 17 Dec 2025, 10:50:24 UTC
Sent 17 Dec 2025, 10:50:48 UTC
Report deadline 22 Dec 2025, 10:50:48 UTC
Received 17 Dec 2025, 18:34:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629249
Run time 7 hours 42 min 46 sec
CPU time 6 hours 28 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,189.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.06 MB
Peak swap size 4.93 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:53:21 (8900): wrapper (7.9.26016): starting
02:53:21 (8900): 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
02:53:23 (8900): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:53:23 (8900): 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\12\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\12\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
10:33:47 (8900): C:/Windows/system32/cmd.exe exited; CPU time 23304.625000
10:33:47 (8900): 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: 341584297 bytes.
Dumping objects ->
{3835306} normal block at 0x000002AB555DC940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000002AB539B4860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000002AB539B4940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000002AB539B47F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000002AB539B4710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000002AB556249B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002AB53A0CFD0, 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) : {3835217} normal block at 0x000002AB539AD030, 8 bytes long.
 Data: <  &#150;S&#171;   > 00 00 96 53 AB 02 00 00 
{3834572} normal block at 0x000002AB53A0D170, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002AB539ACC70, 8 bytes long.
 Data: < &#213; S&#171;   > 00 D5 99 53 AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AB539A2210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AB5399F390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002AB539B5450, 16 bytes long.
 Data: < b&#155;S&#171;           > 88 62 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB539B57C0, 16 bytes long.
 Data: <`b&#155;S&#171;           > 60 62 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AB539B0830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002AB539B5590, 16 bytes long.
 Data: <8b&#155;S&#171;           > 38 62 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB539B54F0, 16 bytes long.
 Data: < b&#155;S&#171;           > 10 62 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AB539B53B0, 16 bytes long.
 Data: <&#232;a&#155;S&#171;           > E8 61 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB539B5EF0, 16 bytes long.
 Data: <&#192;a&#155;S&#171;           > C0 61 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AB539B4A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002AB539B50E0, 16 bytes long.
 Data: <&#184;&#178; S&#171;           > B8 B2 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AB539B10D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002AB539B5090, 16 bytes long.
 Data: < &#178; S&#171;           > 90 B2 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB539B5B80, 16 bytes long.
 Data: <h&#178; S&#171;           > 68 B2 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB539B5AE0, 16 bytes long.
 Data: <@&#178; S&#171;           > 40 B2 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB539B5360, 16 bytes long.
 Data: < &#178; S&#171;           > 18 B2 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AB539B5A40, 16 bytes long.
 Data: <&#240;&#177; S&#171;           > F0 B1 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB539B5400, 16 bytes long.
 Data: <&#200;&#177; S&#171;           > C8 B1 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AB539B07D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002AB539B5950, 16 bytes long.
 Data: <&#160;&#177; S&#171;           > A0 B1 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AB5399B1A0, 320 bytes long.
 Data: <PY&#155;S&#171;   &#208; &#155;S&#171;   > 50 59 9B 53 AB 02 00 00 D0 07 9B 53 AB 02 00 00 
{274} normal block at 0x000002AB539B5310, 16 bytes long.
 Data: <&#160;a&#155;S&#171;           > A0 61 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB539B5DB0, 16 bytes long.
 Data: <xa&#155;S&#171;           > 78 61 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AB539B0D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002AB539B5EA0, 16 bytes long.
 Data: <Pa&#155;S&#171;           > 50 61 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AB539B0650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002AB539B52C0, 16 bytes long.
 Data: < `&#155;S&#171;           > 98 60 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB539B5E00, 16 bytes long.
 Data: <p`&#155;S&#171;           > 70 60 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB539B5720, 16 bytes long.
 Data: <H`&#155;S&#171;           > 48 60 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB539B56D0, 16 bytes long.
 Data: < `&#155;S&#171;           > 20 60 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AB539B5040, 16 bytes long.
 Data: <&#248;_&#155;S&#171;           > F8 5F 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AB539B5810, 16 bytes long.
 Data: <&#208;_&#155;S&#171;           > D0 5F 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB539B5D60, 16 bytes long.
 Data: <&#192;E&#155;S&#171;           > C0 45 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AB539B45C0, 40 bytes long.
 Data: <`]&#155;S&#171;   &#176;IbU&#171;   > 60 5D 9B 53 AB 02 00 00 B0 49 62 55 AB 02 00 00 
{260} normal block at 0x000002AB539B5270, 16 bytes long.
 Data: <&#176;_&#155;S&#171;           > B0 5F 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AB539B5A90, 16 bytes long.
 Data: < _&#155;S&#171;           > 88 5F 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AB539B05F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002AB539B4FA0, 16 bytes long.
 Data: <`_&#155;S&#171;           > 60 5F 9B 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AB539B5F60, 992 bytes long.
 Data: <&#160;O&#155;S&#171;   &#240; &#155;S&#171;   > A0 4F 9B 53 AB 02 00 00 F0 05 9B 53 AB 02 00 00 
{92} normal block at 0x000002AB539B0A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002AB539AD760, 16 bytes long.
 Data: < &#196; S&#171;           > 00 C4 99 53 AB 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002AB5399C400, 40 bytes long.
 Data: <`&#215;&#154;S&#171;   p &#155;S&#171;   > 60 D7 9A 53 AB 02 00 00 70 0A 9B 53 AB 02 00 00 
{69} normal block at 0x000002AB539AD710, 16 bytes long.
 Data: < &#234;m&#224;&#247;           > 80 EA 6D E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB539ADBC0, 16 bytes long.
 Data: <@&#233;m&#224;&#247;           > 40 E9 6D E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB539AD990, 16 bytes long.
 Data: <&#248;Wj&#224;&#247;           > F8 57 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB539AD6C0, 16 bytes long.
 Data: <&#216;Wj&#224;&#247;           > D8 57 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB539AD670, 16 bytes long.
 Data: <P j&#224;&#247;           > 50 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB539ACE00, 16 bytes long.
 Data: <0 j&#224;&#247;           > 30 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB539AD620, 16 bytes long.
 Data: <&#224; j&#224;&#247;           > E0 02 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AB539ACFE0, 16 bytes long.
 Data: <  j&#224;&#247;           > 10 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AB539ACD60, 16 bytes long.
 Data: <p j&#224;&#247;           > 70 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AB539AD530, 16 bytes long.
 Data: < &#192;h&#224;&#247;           > 18 C0 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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