Task 38583253

Name HIF2A_A39_A28_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6497_0
Workunit 31547416
Created 13 Dec 2025, 23:50:07 UTC
Sent 13 Dec 2025, 23:50:14 UTC
Report deadline 18 Dec 2025, 23:50:14 UTC
Received 14 Dec 2025, 16:03:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648095
Run time 5 hours 30 min 43 sec
CPU time 3 hours 30 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.68 MB
Peak swap size 6.52 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:12:06 (12384): wrapper (7.9.26016): starting
04:12:06 (12384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
04:12:07 (12384): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:07 (12384): 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
09:41:29 (12384): C:/Windows/system32/cmd.exe exited; CPU time 12630.390625
09:41:29 (12384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 275816219 bytes.
Dumping objects ->
{3835566} normal block at 0x000001A0CAA571F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001A0CAA56FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001A0CAA56E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001A0CAA57260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001A0CAA56D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001A0CC815EB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001A0CC7C4A80, 235 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) : {3835477} normal block at 0x000001A0CAA4DCA0, 8 bytes long.
 Data: <  &#242;&#202;&#160;   > 00 00 F2 CA A0 01 00 00 
{3834701} normal block at 0x000001A0CC7C5070, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001A0CAA4DFC0, 8 bytes long.
 Data: <0&#211;&#163;&#202;&#160;   > 30 D3 A3 CA A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A0CAA413B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A0CAA42D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001A0CAA55CD0, 16 bytes long.
 Data: < j&#165;&#202;&#160;           > 18 6A A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A0CAA56630, 16 bytes long.
 Data: <&#240;i&#165;&#202;&#160;           > F0 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A0CAA51A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001A0CAA564F0, 16 bytes long.
 Data: <&#200;i&#165;&#202;&#160;           > C8 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A0CAA55F50, 16 bytes long.
 Data: <&#160;i&#165;&#202;&#160;           > A0 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A0CAA56040, 16 bytes long.
 Data: <xi&#165;&#202;&#160;           > 78 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0CAA558C0, 16 bytes long.
 Data: <Pi&#165;&#202;&#160;           > 50 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A0CAA56F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001A0CAA55AF0, 16 bytes long.
 Data: <8 &#164;&#202;&#160;           > 38 11 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A0CAA51230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001A0CAA55AA0, 16 bytes long.
 Data: <  &#164;&#202;&#160;           > 10 11 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0CAA565E0, 16 bytes long.
 Data: <&#232; &#164;&#202;&#160;           > E8 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0CAA56450, 16 bytes long.
 Data: <&#192; &#164;&#202;&#160;           > C0 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0CAA55780, 16 bytes long.
 Data: <  &#164;&#202;&#160;           > 98 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A0CAA55A50, 16 bytes long.
 Data: <p &#164;&#202;&#160;           > 70 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0CAA564A0, 16 bytes long.
 Data: <H &#164;&#202;&#160;           > 48 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A0CAA510B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001A0CAA56360, 16 bytes long.
 Data: <  &#164;&#202;&#160;           > 20 10 A4 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A0CAA41020, 320 bytes long.
 Data: <`c&#165;&#202;&#160;   &#176; &#165;&#202;&#160;   > 60 63 A5 CA A0 01 00 00 B0 10 A5 CA A0 01 00 00 
{272} normal block at 0x000001A0CAA55870, 16 bytes long.
 Data: <0i&#165;&#202;&#160;           > 30 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A0CAA55C80, 16 bytes long.
 Data: < i&#165;&#202;&#160;           > 08 69 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A0CAA51710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001A0CAA55A00, 16 bytes long.
 Data: <&#224;h&#165;&#202;&#160;           > E0 68 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A0CAA511D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001A0CAA55910, 16 bytes long.
 Data: <(h&#165;&#202;&#160;           > 28 68 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A0CAA56400, 16 bytes long.
 Data: < h&#165;&#202;&#160;           > 00 68 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A0CAA56540, 16 bytes long.
 Data: <&#216;g&#165;&#202;&#160;           > D8 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A0CAA563B0, 16 bytes long.
 Data: <&#176;g&#165;&#202;&#160;           > B0 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0CAA56680, 16 bytes long.
 Data: < g&#165;&#202;&#160;           > 88 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A0CAA559B0, 16 bytes long.
 Data: <`g&#165;&#202;&#160;           > 60 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A0CAA55820, 16 bytes long.
 Data: < q&#165;&#202;&#160;           > 10 71 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0CAA57110, 40 bytes long.
 Data: < X&#165;&#202;&#160;   &#176;^ &#204;&#160;   > 20 58 A5 CA A0 01 00 00 B0 5E 81 CC A0 01 00 00 
{258} normal block at 0x000001A0CAA55F00, 16 bytes long.
 Data: <@g&#165;&#202;&#160;           > 40 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A0CAA56590, 16 bytes long.
 Data: < g&#165;&#202;&#160;           > 18 67 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A0CAA51410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001A0CAA56220, 16 bytes long.
 Data: <&#240;f&#165;&#202;&#160;           > F0 66 A5 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A0CAA566F0, 992 bytes long.
 Data: < b&#165;&#202;&#160;     &#165;&#202;&#160;   > 20 62 A5 CA A0 01 00 00 10 14 A5 CA A0 01 00 00 
{90} normal block at 0x000001A0CAA51290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001A0CAA4E920, 16 bytes long.
 Data: <&#208; &#163;&#202;&#160;           > D0 88 A3 CA A0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A0CAA388D0, 40 bytes long.
 Data: < &#233;&#164;&#202;&#160;     &#165;&#202;&#160;   > 20 E9 A4 CA A0 01 00 00 90 12 A5 CA A0 01 00 00 
{67} normal block at 0x000001A0CAA4E2E0, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A0CAA4E790, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A0CAA4DF20, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A0CAA4E380, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A0CAA4DE80, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A0CAA4E8D0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A0CAA4E4C0, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A0CAA4DC50, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A0CAA4E880, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A0CAA4DD40, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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