Task 38615207

Name HIF2A_2_A39_A13_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND9318_0
Workunit 31567509
Created 17 Apr 2026, 16:47:27 UTC
Sent 17 Apr 2026, 16:51:58 UTC
Report deadline 22 Apr 2026, 16:51:58 UTC
Received 17 Apr 2026, 19:23:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 30 min 51 sec
CPU time 2 hours 30 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.22 MB
Peak swap size 3.42 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:53:08 (13184): wrapper (7.9.26016): starting
18:53:08 (13184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
18:53:09 (13184): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:53:09 (13184): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
21:22:38 (13184): C:/Windows/system32/cmd.exe exited; CPU time 9051.375000
21:22:38 (13184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 106243139 bytes.
Dumping objects ->
{3835241} normal block at 0x000001A887690B70, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001A887690DA0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001A887691190, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001A8876910B0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001A887691900, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001A8877FD290, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001A8878E75E0, 160 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) : {3835152} normal block at 0x000001A885D17640, 8 bytes long.
 Data: <  &#205;&#133;&#168;   > 00 00 CD 85 A8 01 00 00 
{3834548} normal block at 0x000001A8878E77A0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001A885D17910, 8 bytes long.
 Data: < &#160;&#142;&#135;&#168;   > 80 A0 8E 87 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A885D22150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A885D1D740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001A885D23C30, 16 bytes long.
 Data: < C&#210;&#133;&#168;           > 88 43 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A885D23D20, 16 bytes long.
 Data: <`C&#210;&#133;&#168;           > 60 43 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A885D1BD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001A885D23A00, 16 bytes long.
 Data: <8C&#210;&#133;&#168;           > 38 43 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A885D23F00, 16 bytes long.
 Data: < C&#210;&#133;&#168;           > 10 43 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A885D23C80, 16 bytes long.
 Data: <&#232;B&#210;&#133;&#168;           > E8 42 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A885D235F0, 16 bytes long.
 Data: <&#192;B&#210;&#133;&#168;           > C0 42 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A885D1E430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001A885D23BE0, 16 bytes long.
 Data: <&#216;&#214;&#209;&#133;&#168;           > D8 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A885D1C660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001A885D237D0, 16 bytes long.
 Data: <&#176;&#214;&#209;&#133;&#168;           > B0 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A885D235A0, 16 bytes long.
 Data: < &#214;&#209;&#133;&#168;           > 88 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A885D23E10, 16 bytes long.
 Data: <`&#214;&#209;&#133;&#168;           > 60 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A885D234B0, 16 bytes long.
 Data: <8&#214;&#209;&#133;&#168;           > 38 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A885D23280, 16 bytes long.
 Data: < &#214;&#209;&#133;&#168;           > 10 D6 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A885D23910, 16 bytes long.
 Data: <&#232;&#213;&#209;&#133;&#168;           > E8 D5 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A885D1BEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001A885D232D0, 16 bytes long.
 Data: <&#192;&#213;&#209;&#133;&#168;           > C0 D5 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A885D1D5C0, 320 bytes long.
 Data: <&#208;2&#210;&#133;&#168;   &#224;&#190;&#209;&#133;&#168;   > D0 32 D2 85 A8 01 00 00 E0 BE D1 85 A8 01 00 00 
{271} normal block at 0x000001A885D236E0, 16 bytes long.
 Data: <&#160;B&#210;&#133;&#168;           > A0 42 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A885D23190, 16 bytes long.
 Data: <xB&#210;&#133;&#168;           > 78 42 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A885D1C600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001A885D23DC0, 16 bytes long.
 Data: <PB&#210;&#133;&#168;           > 50 42 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A885D1C180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001A885D23230, 16 bytes long.
 Data: < A&#210;&#133;&#168;           > 98 41 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A885D23410, 16 bytes long.
 Data: <pA&#210;&#133;&#168;           > 70 41 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A885D23EB0, 16 bytes long.
 Data: <HA&#210;&#133;&#168;           > 48 41 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A885D23B90, 16 bytes long.
 Data: < A&#210;&#133;&#168;           > 20 41 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A885D23CD0, 16 bytes long.
 Data: <&#248;@&#210;&#133;&#168;           > F8 40 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A885D23140, 16 bytes long.
 Data: <&#208;@&#210;&#133;&#168;           > D0 40 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A885D238C0, 16 bytes long.
 Data: < &#229;&#209;&#133;&#168;           > 10 E5 D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A885D1E510, 40 bytes long.
 Data: <&#192;8&#210;&#133;&#168;    &#210; &#135;&#168;   > C0 38 D2 85 A8 01 00 00 90 D2 7F 87 A8 01 00 00 
{257} normal block at 0x000001A885D23B40, 16 bytes long.
 Data: <&#176;@&#210;&#133;&#168;           > B0 40 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A885D230A0, 16 bytes long.
 Data: < @&#210;&#133;&#168;           > 88 40 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A885D1C5A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001A885D23FF0, 16 bytes long.
 Data: <`@&#210;&#133;&#168;           > 60 40 D2 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A885D24060, 992 bytes long.
 Data: <&#240;?&#210;&#133;&#168;   &#160;&#197;&#209;&#133;&#168;   > F0 3F D2 85 A8 01 00 00 A0 C5 D1 85 A8 01 00 00 
{89} normal block at 0x000001A885D1C060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001A885D178C0, 16 bytes long.
 Data: <&#208;&#223;&#209;&#133;&#168;           > D0 DF D1 85 A8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001A885D1DFD0, 40 bytes long.
 Data: <&#192;x&#209;&#133;&#168;   `&#192;&#209;&#133;&#168;   > C0 78 D1 85 A8 01 00 00 60 C0 D1 85 A8 01 00 00 
{66} normal block at 0x000001A885D17690, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A885D173C0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A885D17000, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A885D17C80, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A885D16FB0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A885D16F60, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A885D176E0, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A885D17320, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A885D172D0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A885D17370, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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