Task 38626432

Name MCL1_RE_A24_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND9173_0
Workunit 31576532
Created 24 Apr 2026, 9:13:26 UTC
Sent 24 Apr 2026, 9:31:21 UTC
Report deadline 29 Apr 2026, 9:31:21 UTC
Received 24 Apr 2026, 14:55:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 51 min 24 sec
CPU time 2 hours 51 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 570.14 MB
Peak swap size 24.81 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:13:31 (174776): wrapper (7.9.26016): starting
07:13:31 (174776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A17_0.pdb
QB_A24_A17_0.xml
QB_A24_A17.inpcrd
QB_A24_A17_input.yaml
QB_A24_A17.pdb
QB_A24_A17.prmtop
QB_A24_A17_sys.xml
run.bat
run.sh
07:13:32 (174776): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:13:32 (174776): 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\127\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\127\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
09:55:26 (174776): C:/Windows/system32/cmd.exe exited; CPU time 10284.453125
09:55:26 (174776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 309921743 bytes.
Dumping objects ->
{3835319} normal block at 0x0000025DEA3C3A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000025DEA3C4710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000025DEA3C4010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000025DEA3C3D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025DEA3C3910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000025DEA31D380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025DEA37E5C0, 102 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) : {3835230} normal block at 0x0000025DE83CDD90, 8 bytes long.
 Data: <   &#232;]   > 00 00 98 E8 5D 02 00 00 
{3834578} normal block at 0x0000025DEA37EEB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000025DE83CDD40, 8 bytes long.
 Data: <&#176;h?&#234;]   > B0 68 3F EA 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025DE83C0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025DE83C2140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025DE83D65A0, 16 bytes long.
 Data: <  =&#232;]           > 98 07 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025DE83D6410, 16 bytes long.
 Data: <p =&#232;]           > 70 07 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025DE83D0E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025DE83D6370, 16 bytes long.
 Data: <H =&#232;]           > 48 07 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025DE83D6640, 16 bytes long.
 Data: <  =&#232;]           > 20 07 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025DE83D6910, 16 bytes long.
 Data: <&#248; =&#232;]           > F8 06 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025DE83D67D0, 16 bytes long.
 Data: <&#208; =&#232;]           > D0 06 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025DE83D4480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025DE83D60A0, 16 bytes long.
 Data: <&#168;	=&#232;]           > A8 09 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025DE83D1570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025DE83D5D30, 16 bytes long.
 Data: < 	=&#232;]           > 80 09 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025DE83D68C0, 16 bytes long.
 Data: <X	=&#232;]           > 58 09 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025DE83D5EC0, 16 bytes long.
 Data: <0	=&#232;]           > 30 09 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025DE83D6870, 16 bytes long.
 Data: < 	=&#232;]           > 08 09 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025DE83D6320, 16 bytes long.
 Data: <&#224; =&#232;]           > E0 08 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025DE83D62D0, 16 bytes long.
 Data: <&#184; =&#232;]           > B8 08 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025DE83D0DF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000025DE83D6C30, 16 bytes long.
 Data: <  =&#232;]           > 90 08 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025DE83D0890, 320 bytes long.
 Data: <0l=&#232;]   &#240; =&#232;]   > 30 6C 3D E8 5D 02 00 00 F0 0D 3D E8 5D 02 00 00 
{276} normal block at 0x0000025DE83D6550, 16 bytes long.
 Data: <&#176; =&#232;]           > B0 06 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025DE83D63C0, 16 bytes long.
 Data: <  =&#232;]           > 88 06 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025DE83D0C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025DE83D6050, 16 bytes long.
 Data: <` =&#232;]           > 60 06 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025DE83D1150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025DE83D6460, 16 bytes long.
 Data: <&#168; =&#232;]           > A8 05 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025DE83D6230, 16 bytes long.
 Data: <  =&#232;]           > 80 05 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025DE83D6000, 16 bytes long.
 Data: <X =&#232;]           > 58 05 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025DE83D6280, 16 bytes long.
 Data: <0 =&#232;]           > 30 05 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025DE83D5F60, 16 bytes long.
 Data: <  =&#232;]           > 08 05 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025DE83D6190, 16 bytes long.
 Data: <&#224; =&#232;]           > E0 04 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025DE83D61E0, 16 bytes long.
 Data: < G=&#232;]           > 20 47 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025DE83D4720, 40 bytes long.
 Data: <&#224;a=&#232;]    &#211;1&#234;]   > E0 61 3D E8 5D 02 00 00 80 D3 31 EA 5D 02 00 00 
{262} normal block at 0x0000025DE83D6780, 16 bytes long.
 Data: <&#192; =&#232;]           > C0 04 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025DE83D5E20, 16 bytes long.
 Data: <  =&#232;]           > 98 04 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025DE83D0D30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025DE83D5FB0, 16 bytes long.
 Data: <p =&#232;]           > 70 04 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025DE83D0470, 992 bytes long.
 Data: <&#176;_=&#232;]   0 =&#232;]   > B0 5F 3D E8 5D 02 00 00 30 0D 3D E8 5D 02 00 00 
{94} normal block at 0x0000025DE83D0CD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025DE83CD7A0, 16 bytes long.
 Data: <&#176;F=&#232;]           > B0 46 3D E8 5D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025DE83D46B0, 40 bytes long.
 Data: <&#160;&#215;<&#232;]   &#208; =&#232;]   > A0 D7 3C E8 5D 02 00 00 D0 0C 3D E8 5D 02 00 00 
{71} normal block at 0x0000025DE83CD520, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025DE83CDE80, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025DE83CDB60, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025DE83CDF20, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025DE83CD5C0, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025DE83CD890, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025DE83CDE30, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025DE83CD4D0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025DE83CDCF0, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025DE83CD6B0, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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