Task 38624196

Name hif2a_2_A26_A11_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND9297_0
Workunit 31574659
Created 22 Apr 2026, 15:05:06 UTC
Sent 22 Apr 2026, 15:05:12 UTC
Report deadline 27 Apr 2026, 15:05:12 UTC
Received 23 Apr 2026, 6:26:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 3 hours 0 min 42 sec
CPU time 2 hours 56 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.92 MB
Peak swap size 8.01 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:27:20 (30624): wrapper (7.9.26016): starting
05:27:20 (30624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
05:27:21 (30624): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:27:21 (30624): 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\2\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\2\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
08:26:59 (30624): C:/Windows/system32/cmd.exe exited; CPU time 10603.687500
08:26:59 (30624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 181796323 bytes.
Dumping objects ->
{3835342} normal block at 0x0000021C11323990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x0000021C11323A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021C113236F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000021C11324170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021C0F5250D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000021C112C3E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000021C112DD120, 100 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) : {3835253} normal block at 0x0000021C0F51D570, 8 bytes long.
 Data: <  M     > 00 00 4D 0F 1C 02 00 00 
{3834590} normal block at 0x0000021C112DC400, 100 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 0x0000021C0F51DB10, 8 bytes long.
 Data: <P&#215;P     > 50 D7 50 0F 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021C0F511400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C0F511B10, 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 0x0000021C0F526060, 16 bytes long.
 Data: <&#200;kR             > C8 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021C0F5260B0, 16 bytes long.
 Data: <&#160;kR             > A0 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C0F521020, 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 0x0000021C0F525CA0, 16 bytes long.
 Data: <xkR             > 78 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C0F5267E0, 16 bytes long.
 Data: <PkR             > 50 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C0F525B10, 16 bytes long.
 Data: <(kR             > 28 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C0F526650, 16 bytes long.
 Data: < kR             > 00 6B 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C0F525300, 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 0x0000021C0F5258E0, 16 bytes long.
 Data: <  Q             > 88 07 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C0F521800, 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 0x0000021C0F5264C0, 16 bytes long.
 Data: <` Q             > 60 07 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C0F525FC0, 16 bytes long.
 Data: <8 Q             > 38 07 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C0F525E80, 16 bytes long.
 Data: <  Q             > 10 07 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C0F525AC0, 16 bytes long.
 Data: <&#232; Q             > E8 06 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C0F526510, 16 bytes long.
 Data: <&#192; Q             > C0 06 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C0F5265B0, 16 bytes long.
 Data: <  Q             > 98 06 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C0F521140, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x0000021C0F526420, 16 bytes long.
 Data: <p Q             > 70 06 51 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C0F510670, 320 bytes long.
 Data: < dR     @ R     > 20 64 52 0F 1C 02 00 00 40 11 52 0F 1C 02 00 00 
{272} normal block at 0x0000021C0F525CF0, 16 bytes long.
 Data: <&#224;jR             > E0 6A 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C0F525B60, 16 bytes long.
 Data: <&#184;jR             > B8 6A 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C0F520E40, 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 0x0000021C0F526790, 16 bytes long.
 Data: < jR             > 90 6A 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C0F520F60, 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 0x0000021C0F526600, 16 bytes long.
 Data: <&#216;iR             > D8 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C0F525E30, 16 bytes long.
 Data: <&#176;iR             > B0 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C0F525A70, 16 bytes long.
 Data: < iR             > 88 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C0F5266F0, 16 bytes long.
 Data: <`iR             > 60 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C0F526150, 16 bytes long.
 Data: <8iR             > 38 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C0F526240, 16 bytes long.
 Data: < iR             > 10 69 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021C0F526330, 16 bytes long.
 Data: <&#176;QR             > B0 51 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C0F5251B0, 40 bytes long.
 Data: <0cR      >,     > 30 63 52 0F 1C 02 00 00 80 3E 2C 11 1C 02 00 00 
{258} normal block at 0x0000021C0F525C50, 16 bytes long.
 Data: <&#240;hR             > F0 68 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C0F526010, 16 bytes long.
 Data: <&#200;hR             > C8 68 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C0F521440, 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 0x0000021C0F525DE0, 16 bytes long.
 Data: <&#160;hR             > A0 68 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021C0F5268A0, 992 bytes long.
 Data: <&#224;]R     @ R     > E0 5D 52 0F 1C 02 00 00 40 14 52 0F 1C 02 00 00 
{90} normal block at 0x0000021C0F5216E0, 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 0x0000021C0F51DD40, 16 bytes long.
 Data: <&#192;TR             > C0 54 52 0F 1C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021C0F5254C0, 40 bytes long.
 Data: <@&#221;Q     &#224; R     > 40 DD 51 0F 1C 02 00 00 E0 16 52 0F 1C 02 00 00 
{67} normal block at 0x0000021C0F51E010, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C0F51E290, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C0F51DCF0, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C0F51D750, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C0F51D9D0, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C0F51D390, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C0F51DCA0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C0F51E150, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021C0F51DBB0, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021C0F51D8E0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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