Task 38630340

Name hif2a_2_A03_A34_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND2641_0
Workunit 31579637
Created 25 Apr 2026, 12:22:24 UTC
Sent 25 Apr 2026, 12:22:34 UTC
Report deadline 30 Apr 2026, 12:22:34 UTC
Received 25 Apr 2026, 19:15:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 46 min 33 sec
CPU time 3 hours 27 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.85 MB
Peak swap size 6.89 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:28:59 (28352): wrapper (7.9.26016): starting
08:28:59 (28352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
08:29:00 (28352): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:29:00 (28352): 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\1\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\1\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
12:14:39 (28352): C:/Windows/system32/cmd.exe exited; CPU time 12425.921875
12:14:39 (28352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 200156479 bytes.
Dumping objects ->
{3835649} normal block at 0x0000012464ABC570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000012462F24C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000012462F24B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000012462F24B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000012462F248F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000012464B056A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000012464B658A0, 155 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) : {3835560} normal block at 0x0000012462F1DA20, 8 bytes long.
 Data: <  'c$   > 00 00 27 63 24 01 00 00 
{3834734} normal block at 0x0000012464B65600, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000012462F1DED0, 8 bytes long.
 Data: < &#217;&#240;b$   > 20 D9 F0 62 24 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000012462F11D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012462F10410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000012462F25780, 16 bytes long.
 Data: <&#232;g&#242;b$           > E8 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012462F25B40, 16 bytes long.
 Data: <&#192;g&#242;b$           > C0 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012462F1FB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000012462F26310, 16 bytes long.
 Data: < g&#242;b$           > 98 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012462F25730, 16 bytes long.
 Data: <pg&#242;b$           > 70 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012462F25B90, 16 bytes long.
 Data: <Hg&#242;b$           > 48 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012462F25FF0, 16 bytes long.
 Data: < g&#242;b$           > 20 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012462F24810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000012462F263B0, 16 bytes long.
 Data: <&#200;'&#241;b$           > C8 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012462F1F630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000012462F262C0, 16 bytes long.
 Data: <&#160;'&#241;b$           > A0 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012462F26270, 16 bytes long.
 Data: <x'&#241;b$           > 78 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012462F26220, 16 bytes long.
 Data: <P'&#241;b$           > 50 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012462F25DC0, 16 bytes long.
 Data: <('&#241;b$           > 28 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012462F25D20, 16 bytes long.
 Data: < '&#241;b$           > 00 27 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012462F25AF0, 16 bytes long.
 Data: <&#216;&&#241;b$           > D8 26 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012462F1F990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000012462F25550, 16 bytes long.
 Data: <&#176;&&#241;b$           > B0 26 F1 62 24 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012462F126B0, 320 bytes long.
 Data: <PU&#242;b$    &#249;&#241;b$   > 50 55 F2 62 24 01 00 00 90 F9 F1 62 24 01 00 00 
{277} normal block at 0x0000012462F25EB0, 16 bytes long.
 Data: < g&#242;b$           > 00 67 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012462F261D0, 16 bytes long.
 Data: <&#216;f&#242;b$           > D8 66 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012462F1F570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000012462F26090, 16 bytes long.
 Data: <&#176;f&#242;b$           > B0 66 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012462F1F390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000012462F256E0, 16 bytes long.
 Data: <&#248;e&#242;b$           > F8 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012462F25A50, 16 bytes long.
 Data: <&#208;e&#242;b$           > D0 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012462F25CD0, 16 bytes long.
 Data: <&#168;e&#242;b$           > A8 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012462F255A0, 16 bytes long.
 Data: < e&#242;b$           > 80 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012462F25A00, 16 bytes long.
 Data: <Xe&#242;b$           > 58 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012462F26180, 16 bytes long.
 Data: <0e&#242;b$           > 30 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012462F26450, 16 bytes long.
 Data: <&#192;F&#242;b$           > C0 46 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012462F246C0, 40 bytes long.
 Data: <Pd&#242;b$   &#160;V&#176;d$   > 50 64 F2 62 24 01 00 00 A0 56 B0 64 24 01 00 00 
{263} normal block at 0x0000012462F25F00, 16 bytes long.
 Data: < e&#242;b$           > 10 65 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012462F25910, 16 bytes long.
 Data: <&#232;d&#242;b$           > E8 64 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012462F1FED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000012462F25E60, 16 bytes long.
 Data: <&#192;d&#242;b$           > C0 64 F2 62 24 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012462F264C0, 992 bytes long.
 Data: <`^&#242;b$   &#208;&#254;&#241;b$   > 60 5E F2 62 24 01 00 00 D0 FE F1 62 24 01 00 00 
{95} normal block at 0x0000012462F1F4B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000012462F1DE80, 16 bytes long.
 Data: < &#212;&#240;b$           > 80 D4 F0 62 24 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000012462F0D480, 40 bytes long.
 Data: < &#222;&#241;b$   &#176;&#244;&#241;b$   > 80 DE F1 62 24 01 00 00 B0 F4 F1 62 24 01 00 00 
{72} normal block at 0x0000012462F1CFD0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012462F1D9D0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012462F1D160, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012462F1D250, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012462F1DCF0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012462F1DD40, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012462F1D7A0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012462F1D5C0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012462F1D0C0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012462F1DDE0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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