Task 38622506

Name HIF2A_2_A39_A30_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND5413_0
Workunit 31573253
Created 20 Apr 2026, 19:00:31 UTC
Sent 20 Apr 2026, 19:00:33 UTC
Report deadline 25 Apr 2026, 19:00:33 UTC
Received 22 Apr 2026, 20:07:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 5 hours 29 min 21 sec
CPU time 5 hours 29 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,960.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.71 MB
Peak swap size 8.79 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:41:08 (30260): wrapper (7.9.26016): starting
16:41:08 (30260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
16:41:09 (30260): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:41:09 (30260): 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\23\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\23\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
22:06:36 (30260): C:/Windows/system32/cmd.exe exited; CPU time 19761.390625
22:06:36 (30260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 350938461 bytes.
Dumping objects ->
{3835466} normal block at 0x000002C3DACBC490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x000002C3D8F45540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000002C3D8F454D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x000002C3D8F45380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000002C3D8F451C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x000002C3DAD088D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000002C3DAD1E680, 102 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) : {3835377} normal block at 0x000002C3D8F3DAF0, 8 bytes long.
 Data: <  S&#217;&#195;   > 00 00 53 D9 C3 02 00 00 
{3834656} normal block at 0x000002C3DAD1E9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002C3D8F3DB90, 8 bytes long.
 Data: < &#215;&#242;&#216;&#195;   > 80 D7 F2 D8 C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002C3D8F30F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C3D8F31A20, 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 0x000002C3D8F460E0, 16 bytes long.
 Data: < j&#244;&#216;&#195;           > 18 6A F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C3D8F46590, 16 bytes long.
 Data: <&#240;i&#244;&#216;&#195;           > F0 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C3D8F416F0, 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 0x000002C3D8F45D70, 16 bytes long.
 Data: <&#200;i&#244;&#216;&#195;           > C8 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C3D8F46220, 16 bytes long.
 Data: <&#160;i&#244;&#216;&#195;           > A0 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C3D8F45A50, 16 bytes long.
 Data: <xi&#244;&#216;&#195;           > 78 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C3D8F46090, 16 bytes long.
 Data: <Pi&#244;&#216;&#195;           > 50 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C3D8F44F90, 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 0x000002C3D8F45BE0, 16 bytes long.
 Data: <&#216;&#242;&#242;&#216;&#195;           > D8 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C3D8F40E50, 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 0x000002C3D8F46540, 16 bytes long.
 Data: <&#176;&#242;&#242;&#216;&#195;           > B0 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C3D8F45B90, 16 bytes long.
 Data: < &#242;&#242;&#216;&#195;           > 88 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C3D8F45E10, 16 bytes long.
 Data: <`&#242;&#242;&#216;&#195;           > 60 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C3D8F45F00, 16 bytes long.
 Data: <8&#242;&#242;&#216;&#195;           > 38 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C3D8F46310, 16 bytes long.
 Data: < &#242;&#242;&#216;&#195;           > 10 F2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C3D8F45870, 16 bytes long.
 Data: <&#232;&#241;&#242;&#216;&#195;           > E8 F1 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C3D8F41270, 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 0x000002C3D8F45C30, 16 bytes long.
 Data: <&#192;&#241;&#242;&#216;&#195;           > C0 F1 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C3D8F2F1C0, 320 bytes long.
 Data: <0\&#244;&#216;&#195;   p &#244;&#216;&#195;   > 30 5C F4 D8 C3 02 00 00 70 12 F4 D8 C3 02 00 00 
{276} normal block at 0x000002C3D8F45820, 16 bytes long.
 Data: <0i&#244;&#216;&#195;           > 30 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C3D8F464F0, 16 bytes long.
 Data: < i&#244;&#216;&#195;           > 08 69 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C3D8F41570, 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 0x000002C3D8F464A0, 16 bytes long.
 Data: <&#224;h&#244;&#216;&#195;           > E0 68 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C3D8F40B50, 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 0x000002C3D8F45960, 16 bytes long.
 Data: <(h&#244;&#216;&#195;           > 28 68 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C3D8F46450, 16 bytes long.
 Data: < h&#244;&#216;&#195;           > 00 68 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C3D8F461D0, 16 bytes long.
 Data: <&#216;g&#244;&#216;&#195;           > D8 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C3D8F45F50, 16 bytes long.
 Data: <&#176;g&#244;&#216;&#195;           > B0 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C3D8F45D20, 16 bytes long.
 Data: < g&#244;&#216;&#195;           > 88 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C3D8F46040, 16 bytes long.
 Data: <`g&#244;&#216;&#195;           > 60 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C3D8F462C0, 16 bytes long.
 Data: <0R&#244;&#216;&#195;           > 30 52 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C3D8F45230, 40 bytes long.
 Data: <&#192;b&#244;&#216;&#195;   &#208; &#208;&#218;&#195;   > C0 62 F4 D8 C3 02 00 00 D0 88 D0 DA C3 02 00 00 
{262} normal block at 0x000002C3D8F46180, 16 bytes long.
 Data: <@g&#244;&#216;&#195;           > 40 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C3D8F45FF0, 16 bytes long.
 Data: < g&#244;&#216;&#195;           > 18 67 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C3D8F41450, 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 0x000002C3D8F45910, 16 bytes long.
 Data: <&#240;f&#244;&#216;&#195;           > F0 66 F4 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C3D8F466F0, 992 bytes long.
 Data: < Y&#244;&#216;&#195;   P &#244;&#216;&#195;   > 10 59 F4 D8 C3 02 00 00 50 14 F4 D8 C3 02 00 00 
{94} normal block at 0x000002C3D8F411B0, 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 0x000002C3D8F3DA50, 16 bytes long.
 Data: <&#224;&#210;&#242;&#216;&#195;           > E0 D2 F2 D8 C3 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002C3D8F2D2E0, 40 bytes long.
 Data: <P&#218;&#243;&#216;&#195;   &#176; &#244;&#216;&#195;   > 50 DA F3 D8 C3 02 00 00 B0 11 F4 D8 C3 02 00 00 
{71} normal block at 0x000002C3D8F3D410, 16 bytes long.
 Data: < &#234;;&#188;&#246;           > 80 EA 3B BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C3D8F3D3C0, 16 bytes long.
 Data: <@&#233;;&#188;&#246;           > 40 E9 3B BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C3D8F3D1E0, 16 bytes long.
 Data: <&#248;W8&#188;&#246;           > F8 57 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C3D8F3D9B0, 16 bytes long.
 Data: <&#216;W8&#188;&#246;           > D8 57 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C3D8F3D550, 16 bytes long.
 Data: <P 8&#188;&#246;           > 50 04 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C3D8F3D870, 16 bytes long.
 Data: <0 8&#188;&#246;           > 30 04 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C3D8F3D7D0, 16 bytes long.
 Data: <&#224; 8&#188;&#246;           > E0 02 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C3D8F3D460, 16 bytes long.
 Data: <  8&#188;&#246;           > 10 04 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C3D8F3DEB0, 16 bytes long.
 Data: <p 8&#188;&#246;           > 70 04 38 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C3D8F3D500, 16 bytes long.
 Data: < &#192;6&#188;&#246;           > 18 C0 36 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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