Task 38620789

Name HIF2A_2_A32_A25_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND3511_0
Workunit 31571899
Created 19 Apr 2026, 12:18:31 UTC
Sent 19 Apr 2026, 12:18:35 UTC
Report deadline 24 Apr 2026, 12:18:35 UTC
Received 19 Apr 2026, 14:43:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 2 hours 18 min 28 sec
CPU time 2 hours 17 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.16 MB
Peak swap size 9.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:30:08 (31132): wrapper (7.9.26016): starting
07:30:08 (31132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A25_0.pdb
QB_A32_A25_0.xml
QB_A32_A25.inpcrd
QB_A32_A25_input.yaml
QB_A32_A25.pdb
QB_A32_A25.prmtop
QB_A32_A25_sys.xml
run.bat
run.sh
07:30:09 (31132): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:30:09 (31132): 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
09:47:44 (31132): C:/Windows/system32/cmd.exe exited; CPU time 8245.421875
09:47:44 (31132): 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: 150030413 bytes.
Dumping objects ->
{3835219} normal block at 0x000002226BC3A820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002226BC3A890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002226BC3A3C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000002226BC3A6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002226BC3A7B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000002226D8F6140, 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) : {3835131} normal block at 0x000002226BC0A910, 8 bytes long.
 Data: <  &#185;k"   > 00 00 B9 6B 22 02 00 00 
{3833973} normal block at 0x000002226BC0A8C0, 8 bytes long.
 Data: <&#160;&#224;&#191;k"   > A0 E0 BF 6B 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002226BC01710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002226BC02610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002226BC174F0, 16 bytes long.
 Data: < z&#193;k"           > 18 7A C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002226BC17270, 16 bytes long.
 Data: <&#240;y&#193;k"           > F0 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002226BC101F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002226BC17450, 16 bytes long.
 Data: <&#200;y&#193;k"           > C8 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002226BC16870, 16 bytes long.
 Data: <&#160;y&#193;k"           > A0 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002226BC17540, 16 bytes long.
 Data: <xy&#193;k"           > 78 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002226BC17680, 16 bytes long.
 Data: <Py&#193;k"           > 50 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002226BC12F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002226BC16F50, 16 bytes long.
 Data: <&#184; &#192;k"           > B8 07 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002226BC10430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002226BC169B0, 16 bytes long.
 Data: <  &#192;k"           > 90 07 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002226BC16F00, 16 bytes long.
 Data: <h &#192;k"           > 68 07 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002226BC17180, 16 bytes long.
 Data: <@ &#192;k"           > 40 07 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002226BC16BE0, 16 bytes long.
 Data: <  &#192;k"           > 18 07 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002226BC16DC0, 16 bytes long.
 Data: <&#240; &#192;k"           > F0 06 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002226BC170E0, 16 bytes long.
 Data: <&#200; &#192;k"           > C8 06 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002226BC10970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002226BC16AA0, 16 bytes long.
 Data: <&#160; &#192;k"           > A0 06 C0 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002226BC006A0, 320 bytes long.
 Data: <&#160;j&#193;k"   p	&#193;k"   > A0 6A C1 6B 22 02 00 00 70 09 C1 6B 22 02 00 00 
{282} normal block at 0x000002226BC16B90, 16 bytes long.
 Data: <0y&#193;k"           > 30 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002226BC16CD0, 16 bytes long.
 Data: < y&#193;k"           > 08 79 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002226BC110F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002226BC16FF0, 16 bytes long.
 Data: <&#224;x&#193;k"           > E0 78 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002226BC10910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002226BC172C0, 16 bytes long.
 Data: <(x&#193;k"           > 28 78 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002226BC174A0, 16 bytes long.
 Data: < x&#193;k"           > 00 78 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002226BC17040, 16 bytes long.
 Data: <&#216;w&#193;k"           > D8 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002226BC16AF0, 16 bytes long.
 Data: <&#176;w&#193;k"           > B0 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002226BC16A50, 16 bytes long.
 Data: < w&#193;k"           > 88 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002226BC173B0, 16 bytes long.
 Data: <`w&#193;k"           > 60 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002226BC17090, 16 bytes long.
 Data: < /&#193;k"           > 20 2F C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002226BC12F20, 40 bytes long.
 Data: < p&#193;k"   @a m"   > 90 70 C1 6B 22 02 00 00 40 61 8F 6D 22 02 00 00 
{268} normal block at 0x000002226BC16B40, 16 bytes long.
 Data: <@w&#193;k"           > 40 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002226BC16C80, 16 bytes long.
 Data: < w&#193;k"           > 18 77 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002226BC103D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002226BC17220, 16 bytes long.
 Data: <&#240;v&#193;k"           > F0 76 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002226BC176F0, 992 bytes long.
 Data: < r&#193;k"   &#208; &#193;k"   > 20 72 C1 6B 22 02 00 00 D0 03 C1 6B 22 02 00 00 
{100} normal block at 0x000002226BC10F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002226BC0A1E0, 16 bytes long.
 Data: <p0&#193;k"           > 70 30 C1 6B 22 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002226BC13070, 40 bytes long.
 Data: <&#224;&#161;&#192;k"     &#193;k"   > E0 A1 C0 6B 22 02 00 00 10 0F C1 6B 22 02 00 00 
{77} normal block at 0x000002226BC0A0F0, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002226BC0A230, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002226BC09D30, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002226BC0A640, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002226BC0A550, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002226BC0A9B0, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002226BC09F10, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002226BC0A820, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002226BC0A0A0, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002226BC0A5F0, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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