Task 38609399

Name MCL1_A34_A04_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND0912_1
Workunit 31562465
Created 14 Apr 2026, 23:26:33 UTC
Sent 14 Apr 2026, 23:26:57 UTC
Report deadline 19 Apr 2026, 23:26:57 UTC
Received 15 Apr 2026, 8:39:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 527233
Run time 7 hours 12 min 58 sec
CPU time 7 hours 9 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,399.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.73 MB
Peak swap size 6.50 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:07:22 (3648): wrapper (7.9.26016): starting
21:07:22 (3648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
21:07:23 (3648): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:07:23 (3648): 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\7\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\7\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
04:38:25 (3648): C:/Windows/system32/cmd.exe exited; CPU time 25761.140625
04:38:25 (3648): 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: 325968627 bytes.
Dumping objects ->
{3835219} normal block at 0x0000021D064B41E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000021D064B33E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000021D064B3680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000021D064B3BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000021D0494B880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000021D0655C490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000021D065BE5F0, 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) : {3835130} normal block at 0x0000021D04947220, 8 bytes long.
 Data: <        > 00 00 8F 04 1D 02 00 00 
{3834526} normal block at 0x0000021D065BE960, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021D049465A0, 8 bytes long.
 Data: < 'K     > 00 27 4B 06 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021D04951150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D04935C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021D04952370, 16 bytes long.
 Data: <HI&#149;             > 48 49 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D049520A0, 16 bytes long.
 Data: < I&#149;             > 20 49 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D0494CC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021D04952FA0, 16 bytes long.
 Data: <&#248;H&#149;             > F8 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D04952F00, 16 bytes long.
 Data: <&#208;H&#149;             > D0 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D04952E60, 16 bytes long.
 Data: <&#168;H&#149;             > A8 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D049529B0, 16 bytes long.
 Data: < H&#149;             > 80 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D0494B340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021D04952EB0, 16 bytes long.
 Data: < \&#147;             > 08 5C 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D0494D3A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021D04952960, 16 bytes long.
 Data: <&#224;[&#147;             > E0 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D04952E10, 16 bytes long.
 Data: <&#184;[&#147;             > B8 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D04952DC0, 16 bytes long.
 Data: < [&#147;             > 90 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D049527D0, 16 bytes long.
 Data: <h[&#147;             > 68 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D049520F0, 16 bytes long.
 Data: <@[&#147;             > 40 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D04952780, 16 bytes long.
 Data: < [&#147;             > 18 5B 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D0494C920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021D04952D20, 16 bytes long.
 Data: <&#240;Z&#147;             > F0 5A 93 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D04935AF0, 320 bytes long.
 Data: < -&#149;      &#201;&#148;     > 20 2D 95 04 1D 02 00 00 20 C9 94 04 1D 02 00 00 
{268} normal block at 0x0000021D04952550, 16 bytes long.
 Data: <`H&#149;             > 60 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D049524B0, 16 bytes long.
 Data: <8H&#149;             > 38 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D0494CE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021D049522D0, 16 bytes long.
 Data: < H&#149;             > 10 48 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D0494CAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021D04952730, 16 bytes long.
 Data: <XG&#149;             > 58 47 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D04952CD0, 16 bytes long.
 Data: <0G&#149;             > 30 47 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D04952BE0, 16 bytes long.
 Data: < G&#149;             > 08 47 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D04952AF0, 16 bytes long.
 Data: <&#224;F&#149;             > E0 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D04952C80, 16 bytes long.
 Data: <&#184;F&#149;             > B8 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021D049526E0, 16 bytes long.
 Data: < F&#149;             > 90 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021D04952FF0, 16 bytes long.
 Data: <&#240;&#184;&#148;             > F0 B8 94 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021D0494B8F0, 40 bytes long.
 Data: <&#240;/&#149;      &#196;U     > F0 2F 95 04 1D 02 00 00 90 C4 55 06 1D 02 00 00 
{254} normal block at 0x0000021D04952B40, 16 bytes long.
 Data: <pF&#149;             > 70 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021D04952410, 16 bytes long.
 Data: <HF&#149;             > 48 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021D0494CA40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021D04952AA0, 16 bytes long.
 Data: < F&#149;             > 20 46 95 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021D04954620, 992 bytes long.
 Data: <&#160;*&#149;     @&#202;&#148;     > A0 2A 95 04 1D 02 00 00 40 CA 94 04 1D 02 00 00 
{86} normal block at 0x0000021D0494CE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021D049469B0, 16 bytes long.
 Data: <P&#182;&#148;             > 50 B6 94 04 1D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021D0494B650, 40 bytes long.
 Data: <&#176;i&#148;      &#206;&#148;     > B0 69 94 04 1D 02 00 00 00 CE 94 04 1D 02 00 00 
{63} normal block at 0x0000021D04946D20, 16 bytes long.
 Data: < &#234;ij&#247;           > 80 EA 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D04946CD0, 16 bytes long.
 Data: <@&#233;ij&#247;           > 40 E9 69 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D04946FF0, 16 bytes long.
 Data: <&#248;Wfj&#247;           > F8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D04947310, 16 bytes long.
 Data: <&#216;Wfj&#247;           > D8 57 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021D04946FA0, 16 bytes long.
 Data: <P fj&#247;           > 50 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021D04946690, 16 bytes long.
 Data: <0 fj&#247;           > 30 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021D04946910, 16 bytes long.
 Data: <&#224; fj&#247;           > E0 02 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021D049474F0, 16 bytes long.
 Data: <  fj&#247;           > 10 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021D04946780, 16 bytes long.
 Data: <p fj&#247;           > 70 04 66 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021D049468C0, 16 bytes long.
 Data: < &#192;dj&#247;           > 18 C0 64 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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