Task 38628794

Name MCL1_RE_A34_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND3105_1
Workunit 31578093
Created 24 Apr 2026, 21:58:21 UTC
Sent 24 Apr 2026, 21:58:37 UTC
Report deadline 29 Apr 2026, 21:58:37 UTC
Received 25 Apr 2026, 4:01:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 56 min 18 sec
CPU time 1 hours 56 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.23 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:05:25 (8092): wrapper (7.9.26016): starting
21:05:25 (8092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A08_0.pdb
QB_A34_A08_0.xml
QB_A34_A08.inpcrd
QB_A34_A08_input.yaml
QB_A34_A08.pdb
QB_A34_A08.prmtop
QB_A34_A08_sys.xml
run.bat
run.sh
21:05:26 (8092): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:05:26 (8092): 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
22:57:56 (8092): C:/Windows/system32/cmd.exe exited; CPU time 6978.640625
22:57:56 (8092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 80136915 bytes.
Dumping objects ->
{3835567} normal block at 0x0000026AC15A4200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000026AC15A3EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000026AC15A4190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000026AC15A4040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000026AC15A3E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000026AC3357670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000026AC158DFA0, 235 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) : {3835478} normal block at 0x0000026AC159D400, 8 bytes long.
 Data: <   &#195;j   > 00 00 05 C3 6A 02 00 00 
{3834701} normal block at 0x0000026AC158DD10, 235 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 0x0000026AC159D4A0, 8 bytes long.
 Data: < &#213;X&#193;j   > 20 D5 58 C1 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026AC1590CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026AC1591D70, 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 0x0000026AC15A51D0, 16 bytes long.
 Data: <X_Z&#193;j           > 58 5F 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026AC15A50E0, 16 bytes long.
 Data: <0_Z&#193;j           > 30 5F 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026AC15A0B30, 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 0x0000026AC15A54A0, 16 bytes long.
 Data: < _Z&#193;j           > 08 5F 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026AC15A5090, 16 bytes long.
 Data: <&#224;^Z&#193;j           > E0 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026AC15A5680, 16 bytes long.
 Data: <&#184;^Z&#193;j           > B8 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026AC15A5450, 16 bytes long.
 Data: < ^Z&#193;j           > 90 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026AC158DA50, 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 0x0000026AC15A5220, 16 bytes long.
 Data: <H&#252;X&#193;j           > 48 FC 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026AC15A1370, 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 0x0000026AC15A4870, 16 bytes long.
 Data: < &#252;X&#193;j           > 20 FC 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026AC15A4F00, 16 bytes long.
 Data: <&#248;&#251;X&#193;j           > F8 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026AC15A5770, 16 bytes long.
 Data: <&#208;&#251;X&#193;j           > D0 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026AC15A4EB0, 16 bytes long.
 Data: <&#168;&#251;X&#193;j           > A8 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026AC15A4B90, 16 bytes long.
 Data: < &#251;X&#193;j           > 80 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026AC15A4D70, 16 bytes long.
 Data: <X&#251;X&#193;j           > 58 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026AC15A0D70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000026AC15A5720, 16 bytes long.
 Data: <0&#251;X&#193;j           > 30 FB 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026AC158FB30, 320 bytes long.
 Data: < WZ&#193;j   p Z&#193;j   > 20 57 5A C1 6A 02 00 00 70 0D 5A C1 6A 02 00 00 
{272} normal block at 0x0000026AC15A4E60, 16 bytes long.
 Data: <p^Z&#193;j           > 70 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026AC15A5040, 16 bytes long.
 Data: <H^Z&#193;j           > 48 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026AC15A0D10, 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 0x0000026AC15A4E10, 16 bytes long.
 Data: < ^Z&#193;j           > 20 5E 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026AC15A0F50, 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 0x0000026AC15A4FF0, 16 bytes long.
 Data: <h]Z&#193;j           > 68 5D 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026AC15A55E0, 16 bytes long.
 Data: <@]Z&#193;j           > 40 5D 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026AC15A5400, 16 bytes long.
 Data: < ]Z&#193;j           > 18 5D 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026AC15A4B40, 16 bytes long.
 Data: <&#240;\Z&#193;j           > F0 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026AC15A4AF0, 16 bytes long.
 Data: <&#200;\Z&#193;j           > C8 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026AC15A54F0, 16 bytes long.
 Data: <&#160;\Z&#193;j           > A0 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026AC15A53B0, 16 bytes long.
 Data: < &#196;X&#193;j           > 20 C4 58 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026AC158C420, 40 bytes long.
 Data: <&#176;SZ&#193;j   pv5&#195;j   > B0 53 5A C1 6A 02 00 00 70 76 35 C3 6A 02 00 00 
{258} normal block at 0x0000026AC15A4AA0, 16 bytes long.
 Data: < \Z&#193;j           > 80 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026AC15A5180, 16 bytes long.
 Data: <X\Z&#193;j           > 58 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026AC15A0AD0, 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 0x0000026AC15A4960, 16 bytes long.
 Data: <0\Z&#193;j           > 30 5C 5A C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026AC15A5C30, 992 bytes long.
 Data: <`IZ&#193;j   &#208; Z&#193;j   > 60 49 5A C1 6A 02 00 00 D0 0A 5A C1 6A 02 00 00 
{90} normal block at 0x0000026AC15A07D0, 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 0x0000026AC159D2C0, 16 bytes long.
 Data: <&#192;WY&#193;j           > C0 57 59 C1 6A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026AC15957C0, 40 bytes long.
 Data: <&#192;&#210;Y&#193;j   &#208; Z&#193;j   > C0 D2 59 C1 6A 02 00 00 D0 07 5A C1 6A 02 00 00 
{67} normal block at 0x0000026AC159D1D0, 16 bytes long.
 Data: < &#234;&#242;P&#246;           > 80 EA F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026AC159D3B0, 16 bytes long.
 Data: <@&#233;&#242;P&#246;           > 40 E9 F2 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026AC159CFF0, 16 bytes long.
 Data: <&#248;W&#239;P&#246;           > F8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026AC159DE00, 16 bytes long.
 Data: <&#216;W&#239;P&#246;           > D8 57 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026AC159D680, 16 bytes long.
 Data: <P &#239;P&#246;           > 50 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026AC159D950, 16 bytes long.
 Data: <0 &#239;P&#246;           > 30 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026AC159D270, 16 bytes long.
 Data: <&#224; &#239;P&#246;           > E0 02 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026AC159D360, 16 bytes long.
 Data: <  &#239;P&#246;           > 10 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026AC159DAE0, 16 bytes long.
 Data: <p &#239;P&#246;           > 70 04 EF 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026AC159D130, 16 bytes long.
 Data: < &#192;&#237;P&#246;           > 18 C0 ED 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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