Task 38609297

Name MCL1_A22_A06_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND6221_1
Workunit 31562392
Created 14 Apr 2026, 22:39:46 UTC
Sent 14 Apr 2026, 22:39:50 UTC
Report deadline 19 Apr 2026, 22:39:50 UTC
Received 15 Apr 2026, 14:52:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 10 hours 10 min 15 sec
CPU time 9 hours 11 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,156.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 422.29 MB
Peak swap size 1.88 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:45:01 (6012): wrapper (7.9.26016): starting
22:45:01 (6012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
22:45:06 (6012): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:45:06 (6012): 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\4\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\4\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
08:51:43 (6012): C:/Windows/system32/cmd.exe exited; CPU time 33106.859375
08:51:43 (6012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 377638013 bytes.
Dumping objects ->
{3835330} normal block at 0x000001B2D6130FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000001B2D61308B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000001B2D6130BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835297} normal block at 0x000001B2D6130DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001B2D6131100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835255} normal block at 0x000001B2D6225360, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001B2D46335B0, 235 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) : {3835240} normal block at 0x000001B2D4627640, 8 bytes long.
 Data: <  _&#212;&#178;   > 00 00 5F D4 B2 01 00 00 
{3834588} normal block at 0x000001B2D46330F0, 235 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 0x000001B2D4627B90, 8 bytes long.
 Data: <  (&#214;&#178;   > 00 18 28 D6 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B2D4630DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B2D461BB70, 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 0x000001B2D4632B00, 16 bytes long.
 Data: <&#168;Bc&#212;&#178;           > A8 42 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B2D4632740, 16 bytes long.
 Data: < Bc&#212;&#178;           > 80 42 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B2D462D970, 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 0x000001B2D46326F0, 16 bytes long.
 Data: <XBc&#212;&#178;           > 58 42 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B2D46326A0, 16 bytes long.
 Data: <0Bc&#212;&#178;           > 30 42 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2D4631C50, 16 bytes long.
 Data: < Bc&#212;&#178;           > 08 42 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B2D4632AB0, 16 bytes long.
 Data: <&#224;Ac&#212;&#178;           > E0 41 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B2D462C3F0, 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 0x000001B2D4632380, 16 bytes long.
 Data: <X[a&#212;&#178;           > 58 5B 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B2D462D190, 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 0x000001B2D4632420, 16 bytes long.
 Data: <0[a&#212;&#178;           > 30 5B 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B2D4631BB0, 16 bytes long.
 Data: < [a&#212;&#178;           > 08 5B 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B2D4632330, 16 bytes long.
 Data: <&#224;Za&#212;&#178;           > E0 5A 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B2D46321F0, 16 bytes long.
 Data: <&#184;Za&#212;&#178;           > B8 5A 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B2D4632100, 16 bytes long.
 Data: < Za&#212;&#178;           > 90 5A 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B2D4632060, 16 bytes long.
 Data: <hZa&#212;&#178;           > 68 5A 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2D462D8B0, 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 0x000001B2D4632290, 16 bytes long.
 Data: <@Za&#212;&#178;           > 40 5A 61 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B2D4615A40, 320 bytes long.
 Data: < "c&#212;&#178;   &#176;&#216;b&#212;&#178;   > 90 22 63 D4 B2 01 00 00 B0 D8 62 D4 B2 01 00 00 
{268} normal block at 0x000001B2D46328D0, 16 bytes long.
 Data: <&#192;Ac&#212;&#178;           > C0 41 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B2D4632650, 16 bytes long.
 Data: < Ac&#212;&#178;           > 98 41 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B2D462D550, 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 0x000001B2D4632880, 16 bytes long.
 Data: <pAc&#212;&#178;           > 70 41 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B2D462D4F0, 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 0x000001B2D4631FC0, 16 bytes long.
 Data: <&#184;@c&#212;&#178;           > B8 40 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B2D46320B0, 16 bytes long.
 Data: < @c&#212;&#178;           > 90 40 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B2D4632560, 16 bytes long.
 Data: <h@c&#212;&#178;           > 68 40 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B2D46322E0, 16 bytes long.
 Data: <@@c&#212;&#178;           > 40 40 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B2D46321A0, 16 bytes long.
 Data: < @c&#212;&#178;           > 18 40 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B2D4631E30, 16 bytes long.
 Data: <&#240;?c&#212;&#178;           > F0 3F 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B2D4632830, 16 bytes long.
 Data: <&#208;&#189;b&#212;&#178;           > D0 BD 62 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B2D462BDD0, 40 bytes long.
 Data: <0(c&#212;&#178;   `S"&#214;&#178;   > 30 28 63 D4 B2 01 00 00 60 53 22 D6 B2 01 00 00 
{254} normal block at 0x000001B2D4631F20, 16 bytes long.
 Data: <&#208;?c&#212;&#178;           > D0 3F 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B2D4631D40, 16 bytes long.
 Data: <&#168;?c&#212;&#178;           > A8 3F 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B2D462D7F0, 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 0x000001B2D4631C00, 16 bytes long.
 Data: < ?c&#212;&#178;           > 80 3F 63 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B2D4633F80, 992 bytes long.
 Data: <  c&#212;&#178;   &#240;&#215;b&#212;&#178;   > 00 1C 63 D4 B2 01 00 00 F0 D7 62 D4 B2 01 00 00 
{86} normal block at 0x000001B2D462DCD0, 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 0x000001B2D46279B0, 16 bytes long.
 Data: < &#195;b&#212;&#178;           > 10 C3 62 D4 B2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B2D462C310, 40 bytes long.
 Data: <&#176;yb&#212;&#178;   &#208;&#220;b&#212;&#178;   > B0 79 62 D4 B2 01 00 00 D0 DC 62 D4 B2 01 00 00 
{63} normal block at 0x000001B2D4627A50, 16 bytes long.
 Data: < &#234; 7&#246;           > 80 EA 99 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B2D4627C30, 16 bytes long.
 Data: <@&#233; 7&#246;           > 40 E9 99 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B2D4627910, 16 bytes long.
 Data: <&#248;W&#150;7&#246;           > F8 57 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B2D4627460, 16 bytes long.
 Data: <&#216;W&#150;7&#246;           > D8 57 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B2D46276E0, 16 bytes long.
 Data: <P &#150;7&#246;           > 50 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B2D4627190, 16 bytes long.
 Data: <0 &#150;7&#246;           > 30 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B2D4628040, 16 bytes long.
 Data: <&#224; &#150;7&#246;           > E0 02 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B2D4628090, 16 bytes long.
 Data: <  &#150;7&#246;           > 10 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B2D4627AA0, 16 bytes long.
 Data: <p &#150;7&#246;           > 70 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B2D4627410, 16 bytes long.
 Data: < &#192;&#148;7&#246;           > 18 C0 94 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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