Task 38609626

Name MCL1_A20_A04_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND0891_0
Workunit 31562646
Created 15 Apr 2026, 1:19:59 UTC
Sent 15 Apr 2026, 1:20:05 UTC
Report deadline 20 Apr 2026, 1:20:05 UTC
Received 15 Apr 2026, 12:58:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 6 hours 4 min 44 sec
CPU time 6 hours 4 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.34 MB
Peak swap size 24.76 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:04:39 (16604): wrapper (7.9.26016): starting
09:04:39 (16604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
09:04:40 (16604): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:04:40 (16604): 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\29\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\29\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
14:58:07 (16604): C:/Windows/system32/cmd.exe exited; CPU time 21884.312500
14:58:07 (16604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 404583217 bytes.
Dumping objects ->
{3835225} normal block at 0x000002BE9A186270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002BE9A185D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002BE9A185B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002BE9A185A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002BE9843DA60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002BE9A1BA2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002BE9851DBD0, 140 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) : {3835136} normal block at 0x000002BE98435990, 8 bytes long.
 Data: <  @ &#190;   > 00 00 40 98 BE 02 00 00 
{3834534} normal block at 0x000002BE9851DD70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002BE98436610, 8 bytes long.
 Data: <&#224;&#233; &#154;&#190;   > E0 E9 11 9A BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002BE9843F150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BE98438E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002BE98440B40, 16 bytes long.
 Data: <8 D &#190;           > 38 15 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BE984409B0, 16 bytes long.
 Data: <  D &#190;           > 10 15 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BE98439540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002BE98440F00, 16 bytes long.
 Data: <&#232; D &#190;           > E8 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BE98440320, 16 bytes long.
 Data: <&#192; D &#190;           > C0 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BE98440960, 16 bytes long.
 Data: <  D &#190;           > 98 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BE98440D20, 16 bytes long.
 Data: <p D &#190;           > 70 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BE9843DAD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002BE98440910, 16 bytes long.
 Data: <&#216; C &#190;           > D8 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BE98439DE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002BE98440730, 16 bytes long.
 Data: <&#176; C &#190;           > B0 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BE98440AA0, 16 bytes long.
 Data: <  C &#190;           > 88 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BE984406E0, 16 bytes long.
 Data: <` C &#190;           > 60 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BE98440550, 16 bytes long.
 Data: <8 C &#190;           > 38 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BE98440B90, 16 bytes long.
 Data: <  C &#190;           > 10 8D 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BE984401E0, 16 bytes long.
 Data: <&#232;&#140;C &#190;           > E8 8C 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BE98439480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002BE98440BE0, 16 bytes long.
 Data: <&#192;&#140;C &#190;           > C0 8C 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BE98438CC0, 320 bytes long.
 Data: <&#224; D &#190;    &#148;C &#190;   > E0 0B 44 98 BE 02 00 00 80 94 43 98 BE 02 00 00 
{270} normal block at 0x000002BE98440820, 16 bytes long.
 Data: <P D &#190;           > 50 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BE98440EB0, 16 bytes long.
 Data: <( D &#190;           > 28 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BE984399C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002BE98440AF0, 16 bytes long.
 Data: <  D &#190;           > 00 14 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BE98439A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002BE98440780, 16 bytes long.
 Data: <H D &#190;           > 48 13 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BE98440E60, 16 bytes long.
 Data: <  D &#190;           > 20 13 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BE98440870, 16 bytes long.
 Data: <&#248; D &#190;           > F8 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BE98440280, 16 bytes long.
 Data: <&#208; D &#190;           > D0 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BE98440A00, 16 bytes long.
 Data: <&#168; D &#190;           > A8 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BE984407D0, 16 bytes long.
 Data: <  D &#190;           > 80 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BE98440500, 16 bytes long.
 Data: <0&#216;C &#190;           > 30 D8 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BE9843D830, 40 bytes long.
 Data: <  D &#190;   &#240;&#162; &#154;&#190;   > 00 05 44 98 BE 02 00 00 F0 A2 1B 9A BE 02 00 00 
{256} normal block at 0x000002BE984404B0, 16 bytes long.
 Data: <` D &#190;           > 60 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BE984405A0, 16 bytes long.
 Data: <8 D &#190;           > 38 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BE98439600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002BE98440E10, 16 bytes long.
 Data: <  D &#190;           > 10 12 44 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BE98441210, 992 bytes long.
 Data: <  D &#190;    &#150;C &#190;   > 10 0E 44 98 BE 02 00 00 00 96 43 98 BE 02 00 00 
{88} normal block at 0x000002BE98439C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002BE984365C0, 16 bytes long.
 Data: < &#217;C &#190;           > 80 D9 43 98 BE 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002BE9843D980, 40 bytes long.
 Data: <&#192;eC &#190;    &#156;C &#190;   > C0 65 43 98 BE 02 00 00 00 9C 43 98 BE 02 00 00 
{65} normal block at 0x000002BE98435A80, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BE984363E0, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BE98435F80, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BE98435940, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BE98436390, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BE98436250, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BE984367F0, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BE98435C10, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BE98436430, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BE98435D50, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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