Task 38626495

Name MCL1_RE_A24_A28_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND1552_0
Workunit 31576594
Created 24 Apr 2026, 9:15:57 UTC
Sent 24 Apr 2026, 9:22:49 UTC
Report deadline 29 Apr 2026, 9:22:49 UTC
Received 24 Apr 2026, 13:20:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 58 min 18 sec
CPU time 1 hours 47 min 8 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 532.78 MB
Peak swap size 12.73 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:22:37 (212388): wrapper (7.9.26016): starting
06:22:37 (212388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A28_0.pdb
QB_A24_A28_0.xml
QB_A24_A28.inpcrd
QB_A24_A28_input.yaml
QB_A24_A28.pdb
QB_A24_A28.prmtop
QB_A24_A28_sys.xml
run.bat
run.sh
06:22:38 (212388): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:22:38 (212388): 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\25\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\25\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
08:19:57 (212388): C:/Windows/system32/cmd.exe exited; CPU time 6428.546875
08:19:57 (212388): 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: 179731113 bytes.
Dumping objects ->
{3835311} normal block at 0x000001A6C681C3A0, 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 0x000001A6C681CCD0, 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 0x000001A6C681C560, 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 0x000001A6C681CAA0, 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 0x000001A6C681C4F0, 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 0x000001A6C67BF430, 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 0x000001A6C6820390, 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 0x000001A6C4A5D570, 8 bytes long.
 Data: <  ^&#198;&#166;   > 00 00 5E C6 A6 01 00 00 
{3834575} normal block at 0x000001A6C68207B0, 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 0x000001A6C4A5E240, 8 bytes long.
 Data: < h&#137;&#198;&#166;   > 80 68 89 C6 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A6C4A50D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A6C4A51E80, 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 0x000001A6C4A67D20, 16 bytes long.
 Data: <&#200;&#137;&#166;&#196;&#166;           > C8 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A6C4A67F50, 16 bytes long.
 Data: <&#160;&#137;&#166;&#196;&#166;           > A0 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A6C4A5F6D0, 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 0x000001A6C4A68450, 16 bytes long.
 Data: <x&#137;&#166;&#196;&#166;           > 78 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A6C4A67CD0, 16 bytes long.
 Data: <P&#137;&#166;&#196;&#166;           > 50 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A6C4A67C80, 16 bytes long.
 Data: <(&#137;&#166;&#196;&#166;           > 28 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A6C4A68360, 16 bytes long.
 Data: < &#137;&#166;&#196;&#166;           > 00 89 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A6C4A653C0, 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 0x000001A6C4A684F0, 16 bytes long.
 Data: <h&#250;&#164;&#196;&#166;           > 68 FA A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A6C4A5FA30, 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 0x000001A6C4A68540, 16 bytes long.
 Data: <@&#250;&#164;&#196;&#166;           > 40 FA A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A6C4A68040, 16 bytes long.
 Data: < &#250;&#164;&#196;&#166;           > 18 FA A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A6C4A67820, 16 bytes long.
 Data: <&#240;&#249;&#164;&#196;&#166;           > F0 F9 A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A6C4A67960, 16 bytes long.
 Data: <&#200;&#249;&#164;&#196;&#166;           > C8 F9 A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A6C4A68310, 16 bytes long.
 Data: <&#160;&#249;&#164;&#196;&#166;           > A0 F9 A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A6C4A67D70, 16 bytes long.
 Data: <x&#249;&#164;&#196;&#166;           > 78 F9 A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A6C4A605D0, 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 0x000001A6C4A68400, 16 bytes long.
 Data: <P&#249;&#164;&#196;&#166;           > 50 F9 A4 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A6C4A4F950, 320 bytes long.
 Data: < &#132;&#166;&#196;&#166;   &#208; &#166;&#196;&#166;   > 00 84 A6 C4 A6 01 00 00 D0 05 A6 C4 A6 01 00 00 
{276} normal block at 0x000001A6C4A677D0, 16 bytes long.
 Data: <&#224; &#166;&#196;&#166;           > E0 88 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A6C4A678C0, 16 bytes long.
 Data: <&#184; &#166;&#196;&#166;           > B8 88 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A6C4A5FF70, 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 0x000001A6C4A67A00, 16 bytes long.
 Data: <  &#166;&#196;&#166;           > 90 88 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A6C4A5F730, 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 0x000001A6C4A682C0, 16 bytes long.
 Data: <&#216;&#135;&#166;&#196;&#166;           > D8 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6C4A67F00, 16 bytes long.
 Data: <&#176;&#135;&#166;&#196;&#166;           > B0 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A6C4A68270, 16 bytes long.
 Data: < &#135;&#166;&#196;&#166;           > 88 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A6C4A685E0, 16 bytes long.
 Data: <`&#135;&#166;&#196;&#166;           > 60 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A6C4A68220, 16 bytes long.
 Data: <8&#135;&#166;&#196;&#166;           > 38 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A6C4A67C30, 16 bytes long.
 Data: < &#135;&#166;&#196;&#166;           > 10 87 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A6C4A67EB0, 16 bytes long.
 Data: < R&#166;&#196;&#166;           > 00 52 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A6C4A65200, 40 bytes long.
 Data: <&#176;~&#166;&#196;&#166;   0&#244;{&#198;&#166;   > B0 7E A6 C4 A6 01 00 00 30 F4 7B C6 A6 01 00 00 
{262} normal block at 0x000001A6C4A67870, 16 bytes long.
 Data: <&#240;&#134;&#166;&#196;&#166;           > F0 86 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A6C4A67910, 16 bytes long.
 Data: <&#200;&#134;&#166;&#196;&#166;           > C8 86 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A6C4A60450, 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 0x000001A6C4A67BE0, 16 bytes long.
 Data: <&#160;&#134;&#166;&#196;&#166;           > A0 86 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A6C4A686A0, 992 bytes long.
 Data: <&#224;{&#166;&#196;&#166;   P &#166;&#196;&#166;   > E0 7B A6 C4 A6 01 00 00 50 04 A6 C4 A6 01 00 00 
{94} normal block at 0x000001A6C4A5FAF0, 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 0x000001A6C4A5E290, 16 bytes long.
 Data: <@P&#166;&#196;&#166;           > 40 50 A6 C4 A6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A6C4A65040, 40 bytes long.
 Data: < &#226;&#165;&#196;&#166;   &#240;&#250;&#165;&#196;&#166;   > 90 E2 A5 C4 A6 01 00 00 F0 FA A5 C4 A6 01 00 00 
{71} normal block at 0x000001A6C4A5D9D0, 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 0x000001A6C4A5DF70, 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 0x000001A6C4A5D700, 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 0x000001A6C4A5D660, 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 0x000001A6C4A5D930, 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 0x000001A6C4A5DC50, 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 0x000001A6C4A5E1F0, 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 0x000001A6C4A5E1A0, 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 0x000001A6C4A5D980, 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 0x000001A6C4A5D8E0, 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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