Task 38609280

Name MCL1_A24_A29_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND0799_0
Workunit 31562384
Created 14 Apr 2026, 22:30:15 UTC
Sent 14 Apr 2026, 22:30:20 UTC
Report deadline 19 Apr 2026, 22:30:20 UTC
Received 15 Apr 2026, 1:53:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 2 hours 49 min 25 sec
CPU time 2 hours 42 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.97 MB
Peak swap size 3.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:04:53 (24184): wrapper (7.9.26016): starting
01:04:53 (24184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
01:04:54 (24184): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:54 (24184): 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
03:53:02 (24184): C:/Windows/system32/cmd.exe exited; CPU time 9746.500000
03:53:02 (24184): 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: 226795193 bytes.
Dumping objects ->
{3835489} normal block at 0x00000200C3E81170, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000200C3E80D10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x00000200C3E81480, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x00000200C3E81410, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x00000200C3E81330, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x00000200C24B9530, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x00000200C2495840, 8 bytes long.
 Data: <  E&#194;    > 00 00 45 C2 00 02 00 00 
{3833967} normal block at 0x00000200C2495250, 8 bytes long.
 Data: <&#192;&#198;K&#194;    > C0 C6 4B C2 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000200C2494120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000200C248D730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000200C2495610, 16 bytes long.
 Data: <XcI&#194;            > 58 63 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000200C2495D90, 16 bytes long.
 Data: <0cI&#194;            > 30 63 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000200C248B3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000200C2495160, 16 bytes long.
 Data: < cI&#194;            > 08 63 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200C2495CF0, 16 bytes long.
 Data: <&#224;bI&#194;            > E0 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000200C2495C00, 16 bytes long.
 Data: <&#184;bI&#194;            > B8 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200C2495A20, 16 bytes long.
 Data: < bI&#194;            > 90 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200C248C790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000200C2495110, 16 bytes long.
 Data: <&#200;&#214;H&#194;            > C8 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200C248BB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000200C24955C0, 16 bytes long.
 Data: <&#160;&#214;H&#194;            > A0 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200C2495980, 16 bytes long.
 Data: <x&#214;H&#194;            > 78 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000200C2495BB0, 16 bytes long.
 Data: <P&#214;H&#194;            > 50 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200C24950C0, 16 bytes long.
 Data: <(&#214;H&#194;            > 28 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200C2495C50, 16 bytes long.
 Data: < &#214;H&#194;            > 00 D6 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200C2495070, 16 bytes long.
 Data: <&#216;&#213;H&#194;            > D8 D5 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200C248BE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000200C2495430, 16 bytes long.
 Data: <&#176;&#213;H&#194;            > B0 D5 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200C248D5B0, 320 bytes long.
 Data: <0TI&#194;     &#190;H&#194;    > 30 54 49 C2 00 02 00 00 90 BE 48 C2 00 02 00 00 
{279} normal block at 0x00000200C24953E0, 16 bytes long.
 Data: <pbI&#194;            > 70 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200C24954D0, 16 bytes long.
 Data: <HbI&#194;            > 48 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200C248B290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000200C2495FC0, 16 bytes long.
 Data: < bI&#194;            > 20 62 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200C248BAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000200C24957F0, 16 bytes long.
 Data: <haI&#194;            > 68 61 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200C2495B10, 16 bytes long.
 Data: <@aI&#194;            > 40 61 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200C2495D40, 16 bytes long.
 Data: < aI&#194;            > 18 61 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200C2495F20, 16 bytes long.
 Data: <&#240;`I&#194;            > F0 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200C2495520, 16 bytes long.
 Data: <&#200;`I&#194;            > C8 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200C2495750, 16 bytes long.
 Data: <&#160;`I&#194;            > A0 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200C2495700, 16 bytes long.
 Data: <P&#194;H&#194;            > 50 C2 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200C248C250, 40 bytes long.
 Data: < WI&#194;    0&#149;K&#194;    > 00 57 49 C2 00 02 00 00 30 95 4B C2 00 02 00 00 
{265} normal block at 0x00000200C2495390, 16 bytes long.
 Data: < `I&#194;            > 80 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200C2495570, 16 bytes long.
 Data: <X`I&#194;            > 58 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000200C248B530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000200C24956B0, 16 bytes long.
 Data: <0`I&#194;            > 30 60 49 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200C2496030, 992 bytes long.
 Data: <&#176;VI&#194;    0&#181;H&#194;    > B0 56 49 C2 00 02 00 00 30 B5 48 C2 00 02 00 00 
{97} normal block at 0x00000200C248C070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000200C2486440, 16 bytes long.
 Data: <&#160;&#195;H&#194;            > A0 C3 48 C2 00 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000200C248C3A0, 40 bytes long.
 Data: <@dH&#194;    p&#192;H&#194;    > 40 64 48 C2 00 02 00 00 70 C0 48 C2 00 02 00 00 
{74} normal block at 0x00000200C2486EE0, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000200C2486DF0, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000200C2486FD0, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000200C2486850, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000200C24865D0, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000200C2487200, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200C2486C10, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200C2486710, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200C2486670, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200C2486760, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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