Task 38630114

Name MCL1_RE_A24_A37_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND4593_0
Workunit 31579460
Created 25 Apr 2026, 10:32:14 UTC
Sent 25 Apr 2026, 10:32:24 UTC
Report deadline 30 Apr 2026, 10:32:24 UTC
Received 25 Apr 2026, 14:00:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 51 min 32 sec
CPU time 1 hours 51 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.02 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:10:21 (235972): wrapper (7.9.26016): starting
07:10:21 (235972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
run.bat
run.sh
07:10:22 (235972): Library/usr/bin/tar.exe exited; CPU time 0.046875
07:10:22 (235972): 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
08:59:50 (235972): C:/Windows/system32/cmd.exe exited; CPU time 6692.765625
08:59:50 (235972): 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: 159824763 bytes.
Dumping objects ->
{3835311} normal block at 0x0000016B38A518B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000016B38A516F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000016B38A50C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000016B38A50C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000016B38A515A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000016B38A7C8E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000016B38ADE9D0, 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) : {3835222} normal block at 0x0000016B36DED210, 8 bytes long.
 Data: <  &#219;6k   > 00 00 DB 36 6B 01 00 00 
{3834575} normal block at 0x0000016B38ADE920, 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 0x0000016B36DED0D0, 8 bytes long.
 Data: <&#208;&#253;&#164;8k   > D0 FD A4 38 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016B36DE2440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016B36DDFCA0, 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 0x0000016B36DF5A00, 16 bytes long.
 Data: <(d&#223;6k           > 28 64 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B36DF5F00, 16 bytes long.
 Data: < d&#223;6k           > 00 64 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016B36DEFC00, 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 0x0000016B36DF5AF0, 16 bytes long.
 Data: <&#216;c&#223;6k           > D8 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B36DF52D0, 16 bytes long.
 Data: <&#176;c&#223;6k           > B0 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B36DF5140, 16 bytes long.
 Data: < c&#223;6k           > 88 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B36DF5CD0, 16 bytes long.
 Data: <`c&#223;6k           > 60 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016B36DF3580, 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 0x0000016B36DF5410, 16 bytes long.
 Data: <&#200;&#185;&#221;6k           > C8 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016B36DF01A0, 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 0x0000016B36DF5C30, 16 bytes long.
 Data: <&#160;&#185;&#221;6k           > A0 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B36DF55A0, 16 bytes long.
 Data: <x&#185;&#221;6k           > 78 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B36DF5AA0, 16 bytes long.
 Data: <P&#185;&#221;6k           > 50 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016B36DF5550, 16 bytes long.
 Data: <(&#185;&#221;6k           > 28 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B36DF5960, 16 bytes long.
 Data: < &#185;&#221;6k           > 00 B9 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B36DF5370, 16 bytes long.
 Data: <&#216;&#184;&#221;6k           > D8 B8 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B36DEF9C0, 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 0x0000016B36DF56E0, 16 bytes long.
 Data: <&#176;&#184;&#221;6k           > B0 B8 DD 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016B36DDB8B0, 320 bytes long.
 Data: <&#224;V&#223;6k   &#192;&#249;&#222;6k   > E0 56 DF 36 6B 01 00 00 C0 F9 DE 36 6B 01 00 00 
{276} normal block at 0x0000016B36DF5BE0, 16 bytes long.
 Data: <@c&#223;6k           > 40 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B36DF5B40, 16 bytes long.
 Data: < c&#223;6k           > 18 63 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016B36DEFBA0, 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 0x0000016B36DF5E10, 16 bytes long.
 Data: <&#240;b&#223;6k           > F0 62 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B36DEFCC0, 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 0x0000016B36DF5870, 16 bytes long.
 Data: <8b&#223;6k           > 38 62 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B36DF57D0, 16 bytes long.
 Data: < b&#223;6k           > 10 62 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B36DF5190, 16 bytes long.
 Data: <&#232;a&#223;6k           > E8 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B36DF5780, 16 bytes long.
 Data: <&#192;a&#223;6k           > C0 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B36DF6040, 16 bytes long.
 Data: < a&#223;6k           > 98 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B36DF5690, 16 bytes long.
 Data: <pa&#223;6k           > 70 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B36DF5C80, 16 bytes long.
 Data: < 9&#223;6k           > 00 39 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016B36DF3900, 40 bytes long.
 Data: < \&#223;6k   &#224;&#200;&#167;8k   > 80 5C DF 36 6B 01 00 00 E0 C8 A7 38 6B 01 00 00 
{262} normal block at 0x0000016B36DF5FF0, 16 bytes long.
 Data: <Pa&#223;6k           > 50 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016B36DF5D20, 16 bytes long.
 Data: <(a&#223;6k           > 28 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016B36DEF3C0, 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 0x0000016B36DF5A50, 16 bytes long.
 Data: < a&#223;6k           > 00 61 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016B36DF6100, 992 bytes long.
 Data: <PZ&#223;6k   &#192;&#243;&#222;6k   > 50 5A DF 36 6B 01 00 00 C0 F3 DE 36 6B 01 00 00 
{94} normal block at 0x0000016B36DEFF00, 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 0x0000016B36DEDCB0, 16 bytes long.
 Data: < 5&#223;6k           > 10 35 DF 36 6B 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016B36DF3510, 40 bytes long.
 Data: <&#176;&#220;&#222;6k    &#255;&#222;6k   > B0 DC DE 36 6B 01 00 00 00 FF DE 36 6B 01 00 00 
{71} normal block at 0x0000016B36DEDFD0, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016B36DEDF80, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016B36DEDB70, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016B36DEDD00, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016B36DED1C0, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B36DED3F0, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B36DED580, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B36DED7B0, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B36DED8F0, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016B36DED3A0, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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