Task 38626579

Name MCL1_RE_A29_A01_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND6764_0
Workunit 31576674
Created 24 Apr 2026, 9:19:53 UTC
Sent 24 Apr 2026, 9:26:55 UTC
Report deadline 29 Apr 2026, 9:26:55 UTC
Received 24 Apr 2026, 15:12:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643260
Run time 2 hours 54 min 3 sec
CPU time 2 hours 47 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.42 MB
Peak swap size 11.04 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:18:48 (64272): wrapper (7.9.26016): starting
08:18:48 (64272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
08:18:49 (64272): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:18:49 (64272): 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
11:11:54 (64272): C:/Windows/system32/cmd.exe exited; CPU time 10079.843750
11:11:54 (64272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 214346693 bytes.
Dumping objects ->
{3835404} normal block at 0x000002226A19D070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x000002226A19D000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002226A19C970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835371} normal block at 0x0000022268430760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x0000022268430610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835329} normal block at 0x000002226A1E69C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835316} normal block at 0x000002226842D2F0, 8 bytes long.
 Data: <  =h"   > 00 00 3D 68 22 02 00 00 
{3833959} normal block at 0x000002226842D610, 8 bytes long.
 Data: < "'j"   > 80 22 27 6A 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000222684209A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022268422580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022268435BD0, 16 bytes long.
 Data: <&#232;fCh"           > E8 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022268435F40, 16 bytes long.
 Data: <&#192;fCh"           > C0 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022268430DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022268435450, 16 bytes long.
 Data: < fCh"           > 98 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022268435B80, 16 bytes long.
 Data: <pfCh"           > 70 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022268435540, 16 bytes long.
 Data: <HfCh"           > 48 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022268435CC0, 16 bytes long.
 Data: < fCh"           > 20 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222684307D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000222684359A0, 16 bytes long.
 Data: < *Bh"           > 88 2A 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222684312B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000222684354F0, 16 bytes long.
 Data: <`*Bh"           > 60 2A 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022268435950, 16 bytes long.
 Data: <8*Bh"           > 38 2A 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022268435D10, 16 bytes long.
 Data: < *Bh"           > 10 2A 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022268435B30, 16 bytes long.
 Data: <&#232;)Bh"           > E8 29 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222684354A0, 16 bytes long.
 Data: <&#192;)Bh"           > C0 29 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022268435AE0, 16 bytes long.
 Data: < )Bh"           > 98 29 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022268430B90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000222684359F0, 16 bytes long.
 Data: <p)Bh"           > 70 29 42 68 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022268422970, 320 bytes long.
 Data: <&#240;YCh"     Ch"   > F0 59 43 68 22 02 00 00 90 0B 43 68 22 02 00 00 
{275} normal block at 0x0000022268436210, 16 bytes long.
 Data: < fCh"           > 00 66 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022268435900, 16 bytes long.
 Data: <&#216;eCh"           > D8 65 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022268430CB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022268435860, 16 bytes long.
 Data: <&#176;eCh"           > B0 65 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022268431010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000222684356D0, 16 bytes long.
 Data: <&#248;dCh"           > F8 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222684357C0, 16 bytes long.
 Data: <&#208;dCh"           > D0 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222684358B0, 16 bytes long.
 Data: <&#168;dCh"           > A8 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022268435680, 16 bytes long.
 Data: < dCh"           > 80 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022268435C70, 16 bytes long.
 Data: <XdCh"           > 58 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022268435630, 16 bytes long.
 Data: <0dCh"           > 30 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022268435590, 16 bytes long.
 Data: <&#176; Ch"           > B0 08 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222684308B0, 40 bytes long.
 Data: < UCh"   &#192;i j"   > 90 55 43 68 22 02 00 00 C0 69 1E 6A 22 02 00 00 
{261} normal block at 0x0000022268435FE0, 16 bytes long.
 Data: < dCh"           > 10 64 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022268435A90, 16 bytes long.
 Data: <&#232;cCh"           > E8 63 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222684316D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022268436350, 16 bytes long.
 Data: <&#192;cCh"           > C0 63 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222684363C0, 992 bytes long.
 Data: <PcCh"   &#208; Ch"   > 50 63 43 68 22 02 00 00 D0 16 43 68 22 02 00 00 
{93} normal block at 0x0000022268431310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002226842DE30, 16 bytes long.
 Data: <p Ch"           > 70 03 43 68 22 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022268430370, 40 bytes long.
 Data: <0&#222;Bh"     Ch"   > 30 DE 42 68 22 02 00 00 10 13 43 68 22 02 00 00 
{70} normal block at 0x000002226842DFC0, 16 bytes long.
 Data: < &#234;m&#250;&#246;           > 80 EA 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002226842D5C0, 16 bytes long.
 Data: <@&#233;m&#250;&#246;           > 40 E9 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002226842DD90, 16 bytes long.
 Data: <&#248;Wj&#250;&#246;           > F8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002226842D700, 16 bytes long.
 Data: <&#216;Wj&#250;&#246;           > D8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002226842D660, 16 bytes long.
 Data: <P j&#250;&#246;           > 50 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002226842DD40, 16 bytes long.
 Data: <0 j&#250;&#246;           > 30 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002226842DF70, 16 bytes long.
 Data: <&#224; j&#250;&#246;           > E0 02 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002226842D160, 16 bytes long.
 Data: <  j&#250;&#246;           > 10 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002226842DC00, 16 bytes long.
 Data: <p j&#250;&#246;           > 70 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002226842DED0, 16 bytes long.
 Data: < &#192;h&#250;&#246;           > 18 C0 68 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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