Task 38619962

Name MCL1_A11_A07_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND4676_0
Workunit 31571253
Created 19 Apr 2026, 3:41:57 UTC
Sent 19 Apr 2026, 3:42:01 UTC
Report deadline 24 Apr 2026, 3:42:01 UTC
Received 19 Apr 2026, 9:48:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 5 hours 11 min 27 sec
CPU time 4 hours 59 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.29 MB
Peak swap size 4.96 GB
Peak disk usage 4.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:45:38 (9508): wrapper (7.9.26016): starting
14:45:38 (9508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
14:46:10 (9508): Library/usr/bin/tar.exe exited; CPU time 0.406250
14:46:10 (9508): 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 'D:\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 'D:\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
19:45:30 (9508): C:/Windows/system32/cmd.exe exited; CPU time 17940.015625
19:45:30 (9508): 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: 252214927 bytes.
Dumping objects ->
{3835262} normal block at 0x00000283B9570360, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000283B9570A60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000283B95709F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000283B9570910, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000283B95708A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000283BB11BEC0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000283BB208C00, 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) : {3835173} normal block at 0x00000283B9566CC0, 8 bytes long.
 Data: <  S&#185;&#131;   > 00 00 53 B9 83 02 00 00 
{3834553} normal block at 0x00000283BB208170, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000283B9566770, 8 bytes long.
 Data: <&#160;{ &#187;&#131;   > A0 7B 1B BB 83 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000283B956F550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000283B9555A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000283B9570E90, 16 bytes long.
 Data: < 4W&#185;&#131;           > 18 34 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000283B9570E40, 16 bytes long.
 Data: <&#240;3W&#185;&#131;           > F0 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000283B956CAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000283B9570DF0, 16 bytes long.
 Data: <&#200;3W&#185;&#131;           > C8 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000283B9571340, 16 bytes long.
 Data: <&#160;3W&#185;&#131;           > A0 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000283B9570DA0, 16 bytes long.
 Data: <x3W&#185;&#131;           > 78 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000283B9570CB0, 16 bytes long.
 Data: <P3W&#185;&#131;           > 50 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000283B9570440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000283B9570B70, 16 bytes long.
 Data: <&#248;YU&#185;&#131;           > F8 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000283B956C480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000283B9571980, 16 bytes long.
 Data: <&#208;YU&#185;&#131;           > D0 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000283B9571160, 16 bytes long.
 Data: <&#168;YU&#185;&#131;           > A8 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000283B9571890, 16 bytes long.
 Data: < YU&#185;&#131;           > 80 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000283B9570C10, 16 bytes long.
 Data: <XYU&#185;&#131;           > 58 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000283B9571020, 16 bytes long.
 Data: <0YU&#185;&#131;           > 30 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000283B9571840, 16 bytes long.
 Data: < YU&#185;&#131;           > 08 59 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000283B956C8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000283B9571750, 16 bytes long.
 Data: <&#224;XU&#185;&#131;           > E0 58 55 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000283B95558E0, 320 bytes long.
 Data: <P W&#185;&#131;   &#160;&#200;V&#185;&#131;   > 50 17 57 B9 83 02 00 00 A0 C8 56 B9 83 02 00 00 
{269} normal block at 0x00000283B9571700, 16 bytes long.
 Data: <03W&#185;&#131;           > 30 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000283B9571110, 16 bytes long.
 Data: < 3W&#185;&#131;           > 08 33 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000283B956CC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000283B9571200, 16 bytes long.
 Data: <&#224;2W&#185;&#131;           > E0 32 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000283B956C420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000283B9571930, 16 bytes long.
 Data: <(2W&#185;&#131;           > 28 32 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000283B9571AC0, 16 bytes long.
 Data: < 2W&#185;&#131;           > 00 32 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000283B9570FD0, 16 bytes long.
 Data: <&#216;1W&#185;&#131;           > D8 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000283B9571A20, 16 bytes long.
 Data: <&#176;1W&#185;&#131;           > B0 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000283B95716B0, 16 bytes long.
 Data: < 1W&#185;&#131;           > 88 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000283B9570F80, 16 bytes long.
 Data: <`1W&#185;&#131;           > 60 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000283B95712F0, 16 bytes long.
 Data: <P W&#185;&#131;           > 50 07 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000283B9570750, 40 bytes long.
 Data: <&#240; W&#185;&#131;   &#192;&#190; &#187;&#131;   > F0 12 57 B9 83 02 00 00 C0 BE 11 BB 83 02 00 00 
{255} normal block at 0x00000283B9571070, 16 bytes long.
 Data: <@1W&#185;&#131;           > 40 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000283B9571660, 16 bytes long.
 Data: < 1W&#185;&#131;           > 18 31 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000283B956CFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000283B9570EE0, 16 bytes long.
 Data: <&#240;0W&#185;&#131;           > F0 30 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000283B95730F0, 992 bytes long.
 Data: <&#224; W&#185;&#131;   &#192;&#207;V&#185;&#131;   > E0 0E 57 B9 83 02 00 00 C0 CF 56 B9 83 02 00 00 
{87} normal block at 0x00000283B956C600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000283B95669F0, 16 bytes long.
 Data: <  W&#185;&#131;           > 90 05 57 B9 83 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000283B9570590, 40 bytes long.
 Data: <&#240;iV&#185;&#131;    &#198;V&#185;&#131;   > F0 69 56 B9 83 02 00 00 00 C6 56 B9 83 02 00 00 
{64} normal block at 0x00000283B9566F40, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000283B95669A0, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000283B95663B0, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000283B9566450, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000283B9566EF0, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000283B9566810, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000283B9566F90, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000283B9566EA0, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000283B9566E50, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000283B9566BD0, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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