Task 38623049

Name hif2a_2_A32_A25_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND5040_0
Workunit 31573725
Created 21 Apr 2026, 4:21:13 UTC
Sent 21 Apr 2026, 4:21:18 UTC
Report deadline 26 Apr 2026, 4:21:18 UTC
Received 21 Apr 2026, 8:50:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 36 min 2 sec
CPU time 2 hours 33 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.28 MB
Peak swap size 3.39 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:14:38 (2816): wrapper (7.9.26016): starting
09:14:38 (2816): 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
09:14:39 (2816): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:14:39 (2816): 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
11:50:15 (2816): C:/Windows/system32/cmd.exe exited; CPU time 9189.609375
11:50:15 (2816): 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: 114344647 bytes.
Dumping objects ->
{3835231} normal block at 0x0000024EDDF2E570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000024EDDF2F060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000024EDDF2EAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000024EDC4308F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000024EDC430880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000024EDDF755D0, 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) : {3835143} normal block at 0x0000024EDC4266C0, 8 bytes long.
 Data: <  &#227;&#221;N   > 00 00 E3 DD 4E 02 00 00 
{3833938} normal block at 0x0000024EDC4268F0, 8 bytes long.
 Data: <&#224;&#228;P&#220;N   > E0 E4 50 DC 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x0000024EDC42BFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024EDC415B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x0000024EDC434020, 16 bytes long.
 Data: < EC&#220;N           > 98 45 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024EDC4337B0, 16 bytes long.
 Data: <pEC&#220;N           > 70 45 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024EDC42C760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x0000024EDC433FD0, 16 bytes long.
 Data: <HEC&#220;N           > 48 45 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024EDC433F30, 16 bytes long.
 Data: < EC&#220;N           > 20 45 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024EDC4338F0, 16 bytes long.
 Data: <&#248;DC&#220;N           > F8 44 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024EDC4332B0, 16 bytes long.
 Data: <&#208;DC&#220;N           > D0 44 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024EDC430D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x0000024EDC433EE0, 16 bytes long.
 Data: <&#184;ZA&#220;N           > B8 5A 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024EDC42CE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x0000024EDC433760, 16 bytes long.
 Data: <&#144;ZA&#220;N           > 90 5A 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024EDC434200, 16 bytes long.
 Data: <hZA&#220;N           > 68 5A 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024EDC433E40, 16 bytes long.
 Data: <@ZA&#220;N           > 40 5A 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024EDC4341B0, 16 bytes long.
 Data: < ZA&#220;N           > 18 5A 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024EDC433F80, 16 bytes long.
 Data: <&#240;YA&#220;N           > F0 59 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024EDC433850, 16 bytes long.
 Data: <&#200;YA&#220;N           > C8 59 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024EDC42C520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x0000024EDC434160, 16 bytes long.
 Data: <&#160;YA&#220;N           > A0 59 41 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024EDC4159A0, 320 bytes long.
 Data: <`AC&#220;N    &#197;B&#220;N   > 60 41 43 DC 4E 02 00 00 20 C5 42 DC 4E 02 00 00 
{262} normal block at 0x0000024EDC433DF0, 16 bytes long.
 Data: <&#176;DC&#220;N           > B0 44 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024EDC433990, 16 bytes long.
 Data: < DC&#220;N           > 88 44 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024EDC42C820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x0000024EDC433D00, 16 bytes long.
 Data: <`DC&#220;N           > 60 44 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024EDC42CFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x0000024EDC433670, 16 bytes long.
 Data: <&#168;CC&#220;N           > A8 43 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024EDC433440, 16 bytes long.
 Data: <&#128;CC&#220;N           > 80 43 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024EDC4335D0, 16 bytes long.
 Data: <XCC&#220;N           > 58 43 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024EDC433580, 16 bytes long.
 Data: <0CC&#220;N           > 30 43 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024EDC433800, 16 bytes long.
 Data: < CC&#220;N           > 08 43 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024EDC4334E0, 16 bytes long.
 Data: <&#224;BC&#220;N           > E0 42 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024EDC4336C0, 16 bytes long.
 Data: <`	C&#220;N           > 60 09 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000024EDC430960, 40 bytes long.
 Data: <&#192;6C&#220;N   &#208;U&#247;&#221;N   > C0 36 43 DC 4E 02 00 00 D0 55 F7 DD 4E 02 00 00 
{248} normal block at 0x0000024EDC434110, 16 bytes long.
 Data: <&#192;BC&#220;N           > C0 42 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x0000024EDC4339E0, 16 bytes long.
 Data: < BC&#220;N           > 98 42 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x0000024EDC42CA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x0000024EDC4338A0, 16 bytes long.
 Data: <pBC&#220;N           > 70 42 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x0000024EDC434270, 992 bytes long.
 Data: <&#160;8C&#220;N    &#202;B&#220;N   > A0 38 43 DC 4E 02 00 00 00 CA 42 DC 4E 02 00 00 
{80} normal block at 0x0000024EDC42C2E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x0000024EDC426490, 16 bytes long.
 Data: <&#144; C&#220;N           > 90 0B 43 DC 4E 02 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000024EDC430B90, 40 bytes long.
 Data: <&#144;dB&#220;N   &#224;&#194;B&#220;N   > 90 64 42 DC 4E 02 00 00 E0 C2 42 DC 4E 02 00 00 
{57} normal block at 0x0000024EDC426DA0, 16 bytes long.
 Data: <&#128;&#234;&#247;&#188;&#247;           > 80 EA F7 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024EDC426350, 16 bytes long.
 Data: <@&#233;&#247;&#188;&#247;           > 40 E9 F7 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024EDC427160, 16 bytes long.
 Data: <&#248;W&#244;&#188;&#247;           > F8 57 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024EDC427110, 16 bytes long.
 Data: <&#216;W&#244;&#188;&#247;           > D8 57 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000024EDC426850, 16 bytes long.
 Data: <P &#244;&#188;&#247;           > 50 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000024EDC426FD0, 16 bytes long.
 Data: <0 &#244;&#188;&#247;           > 30 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x0000024EDC426800, 16 bytes long.
 Data: <&#224; &#244;&#188;&#247;           > E0 02 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x0000024EDC4272A0, 16 bytes long.
 Data: <  &#244;&#188;&#247;           > 10 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x0000024EDC4263F0, 16 bytes long.
 Data: <p &#244;&#188;&#247;           > 70 04 F4 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x0000024EDC426D50, 16 bytes long.
 Data: < &#192;&#242;&#188;&#247;           > 18 C0 F2 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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