Task 38585161

Name HIF2A_A33_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1907_2
Workunit 31547506
Created 19 Dec 2025, 2:50:46 UTC
Sent 19 Dec 2025, 2:50:49 UTC
Report deadline 24 Dec 2025, 2:50:49 UTC
Received 19 Dec 2025, 14:51:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630979
Run time 11 hours 44 min 27 sec
CPU time 10 hours 58 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 424.87 MB
Peak swap size 3.43 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:52:58 (10656): wrapper (7.9.26016): starting
19:52:58 (10656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02_equil.pdb
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02_mdlambda.pdb
QB_A33_A02_min.pdb
QB_A33_A02_npt.pdb
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
QB_A33_A02_therm.pdb
run.bat
run.sh
19:53:18 (10656): Library/usr/bin/tar.exe exited; CPU time 0.093750
19:53:18 (10656): 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
07:41:40 (10656): C:/Windows/system32/cmd.exe exited; CPU time 39536.250000
07:41:40 (10656): 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: 328931527 bytes.
Dumping objects ->
{3835495} normal block at 0x0000029566990E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000029566990CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x00000295669916B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x0000029566990D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x0000029566990F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000029566A3B900, 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) : {3835407} normal block at 0x0000029564E67A50, 8 bytes long.
 Data: <  &#133;f&#149;   > 00 00 85 66 95 02 00 00 
{3833949} normal block at 0x0000029564E676E0, 8 bytes long.
 Data: < E&#182;f&#149;   > 00 45 B6 66 95 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029564E70ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029564E55C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029564E72500, 16 bytes long.
 Data: < 5&#231;d&#149;           > 08 35 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029564E71FB0, 16 bytes long.
 Data: <&#224;4&#231;d&#149;           > E0 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029564E6E1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029564E721E0, 16 bytes long.
 Data: <&#184;4&#231;d&#149;           > B8 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029564E724B0, 16 bytes long.
 Data: < 4&#231;d&#149;           > 90 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029564E72280, 16 bytes long.
 Data: <h4&#231;d&#149;           > 68 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029564E72000, 16 bytes long.
 Data: <@4&#231;d&#149;           > 40 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029564E6C570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000029564E720F0, 16 bytes long.
 Data: <&#248;[&#229;d&#149;           > F8 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029564E6DB80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029564E72B40, 16 bytes long.
 Data: <&#208;[&#229;d&#149;           > D0 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029564E72CD0, 16 bytes long.
 Data: <&#168;[&#229;d&#149;           > A8 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029564E728C0, 16 bytes long.
 Data: < [&#229;d&#149;           > 80 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029564E72730, 16 bytes long.
 Data: <X[&#229;d&#149;           > 58 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029564E72AF0, 16 bytes long.
 Data: <0[&#229;d&#149;           > 30 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029564E729B0, 16 bytes long.
 Data: < [&#229;d&#149;           > 08 5B E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029564E6DBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029564E725F0, 16 bytes long.
 Data: <&#224;Z&#229;d&#149;           > E0 5A E5 64 95 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029564E55AE0, 320 bytes long.
 Data: <&#240;%&#231;d&#149;   &#224;&#219;&#230;d&#149;   > F0 25 E7 64 95 02 00 00 E0 DB E6 64 95 02 00 00 
{270} normal block at 0x0000029564E71E20, 16 bytes long.
 Data: < 4&#231;d&#149;           > 20 34 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029564E72460, 16 bytes long.
 Data: <&#248;3&#231;d&#149;           > F8 33 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029564E6DAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000029564E72A00, 16 bytes long.
 Data: <&#208;3&#231;d&#149;           > D0 33 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029564E6D580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000029564E72910, 16 bytes long.
 Data: < 3&#231;d&#149;           > 18 33 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029564E72640, 16 bytes long.
 Data: <&#240;2&#231;d&#149;           > F0 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029564E72AA0, 16 bytes long.
 Data: <&#200;2&#231;d&#149;           > C8 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029564E72410, 16 bytes long.
 Data: <&#160;2&#231;d&#149;           > A0 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029564E72C80, 16 bytes long.
 Data: <x2&#231;d&#149;           > 78 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029564E723C0, 16 bytes long.
 Data: <P2&#231;d&#149;           > 50 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029564E71F60, 16 bytes long.
 Data: <`&#194;&#230;d&#149;           > 60 C2 E6 64 95 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029564E6C260, 40 bytes long.
 Data: <` &#231;d&#149;    &#185;&#163;f&#149;   > 60 1F E7 64 95 02 00 00 00 B9 A3 66 95 02 00 00 
{256} normal block at 0x0000029564E72780, 16 bytes long.
 Data: <02&#231;d&#149;           > 30 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029564E72C30, 16 bytes long.
 Data: < 2&#231;d&#149;           > 08 32 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029564E6E060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029564E72A50, 16 bytes long.
 Data: <&#224;1&#231;d&#149;           > E0 31 E7 64 95 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029564E731E0, 992 bytes long.
 Data: <P*&#231;d&#149;   `&#224;&#230;d&#149;   > 50 2A E7 64 95 02 00 00 60 E0 E6 64 95 02 00 00 
{88} normal block at 0x0000029564E6D400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029564E67F50, 16 bytes long.
 Data: <&#160;&#192;&#230;d&#149;           > A0 C0 E6 64 95 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000029564E6C0A0, 40 bytes long.
 Data: <P &#230;d&#149;    &#212;&#230;d&#149;   > 50 7F E6 64 95 02 00 00 00 D4 E6 64 95 02 00 00 
{65} normal block at 0x0000029564E67B40, 16 bytes long.
 Data: < &#234;!]&#246;           > 80 EA 21 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029564E67370, 16 bytes long.
 Data: <@&#233;!]&#246;           > 40 E9 21 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029564E67AF0, 16 bytes long.
 Data: <&#248;W ]&#246;           > F8 57 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029564E67DC0, 16 bytes long.
 Data: <&#216;W ]&#246;           > D8 57 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029564E67280, 16 bytes long.
 Data: <P  ]&#246;           > 50 04 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029564E67690, 16 bytes long.
 Data: <0  ]&#246;           > 30 04 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029564E67870, 16 bytes long.
 Data: <&#224;  ]&#246;           > E0 02 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029564E67AA0, 16 bytes long.
 Data: <   ]&#246;           > 10 04 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029564E68130, 16 bytes long.
 Data: <p  ]&#246;           > 70 04 1E 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029564E68040, 16 bytes long.
 Data: < &#192; ]&#246;           > 18 C0 1C 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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