Task 38616125

Name HIF2A_2_A33_A12_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND6730_1
Workunit 31568132
Created 17 Apr 2026, 18:33:27 UTC
Sent 17 Apr 2026, 18:33:58 UTC
Report deadline 22 Apr 2026, 18:33:58 UTC
Received 17 Apr 2026, 21:39:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645981
Run time 1 hours 50 min 38 sec
CPU time 1 hours 31 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,639.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.53 MB
Peak swap size 9.62 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:36:42 (32844): wrapper (7.9.26016): starting
14:36:42 (32844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
14:36:43 (32844): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:36:43 (32844): 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\2\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\2\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
16:26:56 (32844): C:/Windows/system32/cmd.exe exited; CPU time 5501.203125
16:26:56 (32844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 128129757 bytes.
Dumping objects ->
{3835485} normal block at 0x0000021619D867B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x00000216180338C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x00000216180337E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835452} normal block at 0x0000021618033AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000021618033A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835410} normal block at 0x0000021619D94720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835397} normal block at 0x000002161802CDD0, 8 bytes long.
 Data: <  &#251;     > 00 00 FB 17 16 02 00 00 
{3833961} normal block at 0x000002161802D9B0, 8 bytes long.
 Data: < &#214;      > 90 D6 01 18 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021618021CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002161801F380, 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 0x0000021618034320, 16 bytes long.
 Data: < U              > 18 55 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021618034280, 16 bytes long.
 Data: <&#240;T              > F0 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021618030E30, 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 0x0000021618034230, 16 bytes long.
 Data: <&#200;T              > C8 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021618035130, 16 bytes long.
 Data: <&#160;T              > A0 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021618034FA0, 16 bytes long.
 Data: <xT              > 78 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021618034F50, 16 bytes long.
 Data: <PT              > 50 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021618033BD0, 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 0x00000216180343C0, 16 bytes long.
 Data: <                > 08 14 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021618030A10, 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 0x0000021618034F00, 16 bytes long.
 Data: <&#224;               > E0 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021618034EB0, 16 bytes long.
 Data: <&#184;               > B8 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021618034D70, 16 bytes long.
 Data: <                > 90 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021618034D20, 16 bytes long.
 Data: <h               > 68 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021618034BE0, 16 bytes long.
 Data: <@               > 40 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021618035090, 16 bytes long.
 Data: <                > 18 13 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021618030B30, 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 0x0000021618034690, 16 bytes long.
 Data: <&#240;               > F0 12 02 18 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216180212F0, 320 bytes long.
 Data: < F      0       > 90 46 03 18 16 02 00 00 30 0B 03 18 16 02 00 00 
{276} normal block at 0x0000021618034640, 16 bytes long.
 Data: <0T              > 30 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021618034E10, 16 bytes long.
 Data: < T              > 08 54 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216180305F0, 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 0x0000021618034AF0, 16 bytes long.
 Data: <&#224;S              > E0 53 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021618030DD0, 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 0x0000021618034AA0, 16 bytes long.
 Data: <(S              > 28 53 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021618034DC0, 16 bytes long.
 Data: < S              > 00 53 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021618034B90, 16 bytes long.
 Data: <&#216;R              > D8 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021618034CD0, 16 bytes long.
 Data: <&#176;R              > B0 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021618034E60, 16 bytes long.
 Data: < R              > 88 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021618034370, 16 bytes long.
 Data: <`R              > 60 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021618034C30, 16 bytes long.
 Data: <@<              > 40 3C 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021618033C40, 40 bytes long.
 Data: <0L       G&#217;     > 30 4C 03 18 16 02 00 00 20 47 D9 19 16 02 00 00 
{262} normal block at 0x0000021618034A50, 16 bytes long.
 Data: <@R              > 40 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021618034A00, 16 bytes long.
 Data: < R              > 18 52 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021618031130, 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 0x0000021618034B40, 16 bytes long.
 Data: <&#240;Q              > F0 51 03 18 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000216180351F0, 992 bytes long.
 Data: <@K      0       > 40 4B 03 18 16 02 00 00 30 11 03 18 16 02 00 00 
{94} normal block at 0x0000021618031010, 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 0x000002161802D820, 16 bytes long.
 Data: < &#198;              > 00 C6 01 18 16 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002161801C600, 40 bytes long.
 Data: < &#216;              > 20 D8 02 18 16 02 00 00 10 10 03 18 16 02 00 00 
{71} normal block at 0x000002161802D8C0, 16 bytes long.
 Data: < &#234; &#139;&#247;           > 80 EA 8F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002161802D870, 16 bytes long.
 Data: <@&#233; &#139;&#247;           > 40 E9 8F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002161802D320, 16 bytes long.
 Data: <&#248;W&#140;&#139;&#247;           > F8 57 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002161802DCD0, 16 bytes long.
 Data: <&#216;W&#140;&#139;&#247;           > D8 57 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002161802D050, 16 bytes long.
 Data: <P &#140;&#139;&#247;           > 50 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002161802D0F0, 16 bytes long.
 Data: <0 &#140;&#139;&#247;           > 30 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002161802DB90, 16 bytes long.
 Data: <&#224; &#140;&#139;&#247;           > E0 02 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002161802D910, 16 bytes long.
 Data: <  &#140;&#139;&#247;           > 10 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002161802CD80, 16 bytes long.
 Data: <p &#140;&#139;&#247;           > 70 04 8C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002161802D5A0, 16 bytes long.
 Data: < &#192;&#138;&#139;&#247;           > 18 C0 8A 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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