Task 38607721

Name MCL1_A33_A29_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND2146_1
Workunit 31561162
Created 14 Apr 2026, 13:07:23 UTC
Sent 14 Apr 2026, 13:07:45 UTC
Report deadline 19 Apr 2026, 13:07:45 UTC
Received 15 Apr 2026, 13:28:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 3 hours 15 min 32 sec
CPU time 2 hours 57 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.96 MB
Peak swap size 9.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:12:37 (32708): wrapper (7.9.26016): starting
19:12:37 (32708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
19:12:38 (32708): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:12:38 (32708): 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\1\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\1\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
22:27:14 (32708): C:/Windows/system32/cmd.exe exited; CPU time 10638.437500
22:27:14 (32708): 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: 216443821 bytes.
Dumping objects ->
{3835367} normal block at 0x0000020B8EB5F6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x0000020B8EB5EBF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x0000020B8EB5F050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x0000020B8EB5ED40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x0000020B8EB5F3D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x0000020B925F3500, 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) : {3835279} normal block at 0x0000020B8EB57350, 8 bytes long.
 Data: <  l     > 00 00 6C 90 0B 02 00 00 
{3834065} normal block at 0x0000020B8EB56E50, 8 bytes long.
 Data: <P &#194;     > 50 EB C2 8E 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020B8EB41130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020B8EB42AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000020B8EB5BB80, 16 bytes long.
 Data: <&#184;&#183;&#181;             > B8 B7 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020B8EB5C0D0, 16 bytes long.
 Data: < &#183;&#181;             > 90 B7 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020B8EB54A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000020B8EB5C080, 16 bytes long.
 Data: <h&#183;&#181;             > 68 B7 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B8EB5BF40, 16 bytes long.
 Data: <@&#183;&#181;             > 40 B7 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B8EB5BEF0, 16 bytes long.
 Data: < &#183;&#181;             > 18 B7 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020B8EB5BEA0, 16 bytes long.
 Data: < &#182;&#181;             > F0 B6 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B8EB55E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000020B8EB5C030, 16 bytes long.
 Data: <&#200;&#177;&#181;             > C8 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B8EB54870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000020B8EB5C2B0, 16 bytes long.
 Data: < &#177;&#181;             > A0 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B8EB5BF90, 16 bytes long.
 Data: <x&#177;&#181;             > 78 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B8EB5BE50, 16 bytes long.
 Data: <P&#177;&#181;             > 50 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B8EB5BFE0, 16 bytes long.
 Data: <(&#177;&#181;             > 28 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B8EB5C6C0, 16 bytes long.
 Data: < &#177;&#181;             > 00 B1 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B8EB5BE00, 16 bytes long.
 Data: <&#216;&#176;&#181;             > D8 B0 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B8EB547B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000020B8EB5C300, 16 bytes long.
 Data: <&#176;&#176;&#181;             > B0 B0 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B8EB5B0B0, 320 bytes long.
 Data: < &#195;&#181;     &#176;G&#181;     > 00 C3 B5 8E 0B 02 00 00 B0 47 B5 8E 0B 02 00 00 
{278} normal block at 0x0000020B8EB5BCC0, 16 bytes long.
 Data: <&#208;&#182;&#181;             > D0 B6 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B8EB5BDB0, 16 bytes long.
 Data: <&#168;&#182;&#181;             > A8 B6 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B8EB54990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000020B8EB5BC70, 16 bytes long.
 Data: < &#182;&#181;             > 80 B6 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B8EB54750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000020B8EB5BB30, 16 bytes long.
 Data: <&#200;&#181;&#181;             > C8 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B8EB5C850, 16 bytes long.
 Data: < &#181;&#181;             > A0 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B8EB5C800, 16 bytes long.
 Data: <x&#181;&#181;             > 78 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B8EB56810, 16 bytes long.
 Data: <P&#181;&#181;             > 50 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B8EB56720, 16 bytes long.
 Data: <(&#181;&#181;             > 28 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B8EB57030, 16 bytes long.
 Data: < &#181;&#181;             > 00 B5 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B8EB56CC0, 16 bytes long.
 Data: <@`&#181;             > 40 60 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B8EB56040, 40 bytes long.
 Data: <&#192;l&#181;      5_     > C0 6C B5 8E 0B 02 00 00 00 35 5F 92 0B 02 00 00 
{264} normal block at 0x0000020B8EB56630, 16 bytes long.
 Data: < &#180;&#181;             > E0 B4 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B8EB570D0, 16 bytes long.
 Data: <&#184;&#180;&#181;             > B8 B4 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B8EB53F10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000020B8EB56BD0, 16 bytes long.
 Data: < &#180;&#181;             > 90 B4 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B8EB5B490, 992 bytes long.
 Data: <&#208;k&#181;      ?&#181;     > D0 6B B5 8E 0B 02 00 00 10 3F B5 8E 0B 02 00 00 
{96} normal block at 0x0000020B8EB54510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000020B8EB56F40, 16 bytes long.
 Data: <&#192;c&#181;             > C0 63 B5 8E 0B 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020B8EB563C0, 40 bytes long.
 Data: <@o&#181;      E&#181;     > 40 6F B5 8E 0B 02 00 00 10 45 B5 8E 0B 02 00 00 
{71} normal block at 0x0000020B8EB573A0, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020B8EB566D0, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020B8EB573F0, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B8EB57260, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B8EB569F0, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B8EB56680, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B8EB56A90, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B8EB56950, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B8EB57210, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B8EB57170, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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