Task 38621930

Name HIF2A_2_A04_A06_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND1418_0
Workunit 31572766
Created 20 Apr 2026, 12:19:03 UTC
Sent 20 Apr 2026, 12:19:10 UTC
Report deadline 25 Apr 2026, 12:19:10 UTC
Received 20 Apr 2026, 19:42:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 45 min 13 sec
CPU time 3 hours 15 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.77 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:55:50 (7344): wrapper (7.9.26016): starting
10:55:50 (7344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
10:55:51 (7344): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:55:51 (7344): 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
14:40:25 (7344): C:/Windows/system32/cmd.exe exited; CPU time 11733.843750
14:40:25 (7344): 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: 158561559 bytes.
Dumping objects ->
{3835567} normal block at 0x00000210D8725730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000210D8725500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000210D8725180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000210D8725880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000210D87251F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000210DA4778A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000210DA4D3920, 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) : {3835478} normal block at 0x00000210D871D5A0, 8 bytes long.
 Data: <  m&#216;    > 00 00 6D D8 10 02 00 00 
{3834701} normal block at 0x00000210D87237A0, 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 0x00000210D871D640, 8 bytes long.
 Data: < &#213;p&#216;    > 20 D5 70 D8 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000210D8710690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000210D8712390, 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 0x00000210D8724080, 16 bytes long.
 Data: <8Pr&#216;            > 38 50 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210D8723A90, 16 bytes long.
 Data: < Pr&#216;            > 10 50 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210D8721040, 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 0x00000210D8724760, 16 bytes long.
 Data: <&#232;Or&#216;            > E8 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210D8723DB0, 16 bytes long.
 Data: <&#192;Or&#216;            > C0 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210D8723A40, 16 bytes long.
 Data: < Or&#216;            > 98 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210D8724260, 16 bytes long.
 Data: <pOr&#216;            > 70 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000210D87252D0, 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 0x00000210D8724580, 16 bytes long.
 Data: <8&#252;p&#216;            > 38 FC 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000210D8720F80, 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 0x00000210D8724530, 16 bytes long.
 Data: < &#252;p&#216;            > 10 FC 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210D8723E50, 16 bytes long.
 Data: <&#232;&#251;p&#216;            > E8 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210D87239F0, 16 bytes long.
 Data: <&#192;&#251;p&#216;            > C0 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210D87239A0, 16 bytes long.
 Data: < &#251;p&#216;            > 98 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210D87241C0, 16 bytes long.
 Data: <p&#251;p&#216;            > 70 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210D8724030, 16 bytes long.
 Data: <H&#251;p&#216;            > 48 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210D8720860, 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 0x00000210D87244E0, 16 bytes long.
 Data: < &#251;p&#216;            > 20 FB 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000210D870FB20, 320 bytes long.
 Data: <&#224;Dr&#216;    ` r&#216;    > E0 44 72 D8 10 02 00 00 60 08 72 D8 10 02 00 00 
{272} normal block at 0x00000210D8723950, 16 bytes long.
 Data: <POr&#216;            > 50 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210D8723FE0, 16 bytes long.
 Data: <(Or&#216;            > 28 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000210D8720740, 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 0x00000210D8724170, 16 bytes long.
 Data: < Or&#216;            > 00 4F 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210D8720920, 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 0x00000210D8724800, 16 bytes long.
 Data: <HNr&#216;            > 48 4E 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210D8724440, 16 bytes long.
 Data: < Nr&#216;            > 20 4E 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210D8724620, 16 bytes long.
 Data: <&#248;Mr&#216;            > F8 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210D8724120, 16 bytes long.
 Data: <&#208;Mr&#216;            > D0 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210D8723BD0, 16 bytes long.
 Data: <&#168;Mr&#216;            > A8 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000210D8723F90, 16 bytes long.
 Data: < Mr&#216;            > 80 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210D8724210, 16 bytes long.
 Data: <&#160;Wr&#216;            > A0 57 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000210D87257A0, 40 bytes long.
 Data: < Br&#216;    &#160;xG&#218;    > 10 42 72 D8 10 02 00 00 A0 78 47 DA 10 02 00 00 
{258} normal block at 0x00000210D87248A0, 16 bytes long.
 Data: <`Mr&#216;            > 60 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210D8723F40, 16 bytes long.
 Data: <8Mr&#216;            > 38 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000210D8720E00, 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 0x00000210D8724850, 16 bytes long.
 Data: < Mr&#216;            > 10 4D 72 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000210D8724D10, 992 bytes long.
 Data: <PHr&#216;      r&#216;    > 50 48 72 D8 10 02 00 00 00 0E 72 D8 10 02 00 00 
{90} normal block at 0x00000210D87207A0, 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 0x00000210D871D410, 16 bytes long.
 Data: <0&#174;p&#216;            > 30 AE 70 D8 10 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000210D870AE30, 40 bytes long.
 Data: < &#212;q&#216;    &#160; r&#216;    > 10 D4 71 D8 10 02 00 00 A0 07 72 D8 10 02 00 00 
{67} normal block at 0x00000210D871D550, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210D871D820, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210D871D1E0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210D871D7D0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210D871D8C0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210D871D500, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210D871DC30, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210D871D4B0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000210D871D050, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000210D871DBE0, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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