Task 38606592

Name MCL1_A24_A32_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND4838_0
Workunit 31560369
Created 14 Apr 2026, 8:09:58 UTC
Sent 14 Apr 2026, 8:12:12 UTC
Report deadline 19 Apr 2026, 8:12:12 UTC
Received 14 Apr 2026, 14:14:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 5 hours 46 min 21 sec
CPU time 5 hours 26 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.43 MB
Peak swap size 12.47 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:28:55 (27112): wrapper (7.9.26016): starting
10:28:55 (27112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
10:28:57 (27112): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:28:57 (27112): 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
16:13:48 (27112): C:/Windows/system32/cmd.exe exited; CPU time 19606.703125
16:13:48 (27112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 326381343 bytes.
Dumping objects ->
{3835308} normal block at 0x000001B5884200A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001B586734CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001B586734C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x000001B586734730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001B586734E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x000001B58849A7C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001B5884AE6D0, 102 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) : {3835219} normal block at 0x000001B58672D660, 8 bytes long.
 Data: <  &#180;&#134;&#181;   > 00 00 B4 86 B5 01 00 00 
{3834585} normal block at 0x000001B5884AED00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001B58672DA20, 8 bytes long.
 Data: <&#224;&#214;q&#134;&#181;   > E0 D6 71 86 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B586721250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B586722310, 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 0x000001B586735F20, 16 bytes long.
 Data: <(fs&#134;&#181;           > 28 66 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B586736010, 16 bytes long.
 Data: < fs&#134;&#181;           > 00 66 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B586730DB0, 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 0x000001B586735980, 16 bytes long.
 Data: <&#216;es&#134;&#181;           > D8 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B5867361F0, 16 bytes long.
 Data: <&#176;es&#134;&#181;           > B0 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B5867358E0, 16 bytes long.
 Data: < es&#134;&#181;           > 88 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B586735610, 16 bytes long.
 Data: <`es&#134;&#181;           > 60 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B5867348F0, 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 0x000001B5867355C0, 16 bytes long.
 Data: <8)r&#134;&#181;           > 38 29 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B586731350, 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 0x000001B586735890, 16 bytes long.
 Data: < )r&#134;&#181;           > 10 29 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B586735FC0, 16 bytes long.
 Data: <&#232;(r&#134;&#181;           > E8 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5867361A0, 16 bytes long.
 Data: <&#192;(r&#134;&#181;           > C0 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5867354D0, 16 bytes long.
 Data: < (r&#134;&#181;           > 98 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B586735A20, 16 bytes long.
 Data: <p(r&#134;&#181;           > 70 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B586735570, 16 bytes long.
 Data: <H(r&#134;&#181;           > 48 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B586730AB0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{280} normal block at 0x000001B586735520, 16 bytes long.
 Data: < (r&#134;&#181;           > 20 28 72 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B586722820, 320 bytes long.
 Data: < Us&#134;&#181;   &#176; s&#134;&#181;   > 20 55 73 86 B5 01 00 00 B0 0A 73 86 B5 01 00 00 
{278} normal block at 0x000001B586735480, 16 bytes long.
 Data: <@es&#134;&#181;           > 40 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B586735BB0, 16 bytes long.
 Data: < es&#134;&#181;           > 18 65 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B586731170, 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 0x000001B586735340, 16 bytes long.
 Data: <&#240;ds&#134;&#181;           > F0 64 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B5867316B0, 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 0x000001B586735CA0, 16 bytes long.
 Data: <8ds&#134;&#181;           > 38 64 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B586735C50, 16 bytes long.
 Data: < ds&#134;&#181;           > 10 64 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B586735430, 16 bytes long.
 Data: <&#232;cs&#134;&#181;           > E8 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B5867359D0, 16 bytes long.
 Data: <&#192;cs&#134;&#181;           > C0 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B586735E80, 16 bytes long.
 Data: < cs&#134;&#181;           > 98 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B586735D90, 16 bytes long.
 Data: <pcs&#134;&#181;           > 70 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B586736290, 16 bytes long.
 Data: < Hs&#134;&#181;           > 80 48 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B586734880, 40 bytes long.
 Data: < bs&#134;&#181;   &#192;&#167;I &#181;   > 90 62 73 86 B5 01 00 00 C0 A7 49 88 B5 01 00 00 
{264} normal block at 0x000001B586735E30, 16 bytes long.
 Data: <Pcs&#134;&#181;           > 50 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B586735B60, 16 bytes long.
 Data: <(cs&#134;&#181;           > 28 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5867310B0, 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 0x000001B586735A70, 16 bytes long.
 Data: < cs&#134;&#181;           > 00 63 73 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B586736300, 992 bytes long.
 Data: <pZs&#134;&#181;   &#176; s&#134;&#181;   > 70 5A 73 86 B5 01 00 00 B0 10 73 86 B5 01 00 00 
{96} normal block at 0x000001B586731110, 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 0x000001B58672D2F0, 16 bytes long.
 Data: < &#227;q&#134;&#181;           > 00 E3 71 86 B5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B58671E300, 40 bytes long.
 Data: <&#240;&#210;r&#134;&#181;     s&#134;&#181;   > F0 D2 72 86 B5 01 00 00 10 11 73 86 B5 01 00 00 
{73} normal block at 0x000001B58672D9D0, 16 bytes long.
 Data: < &#234;&#239;&#248;&#247;           > 80 EA EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B58672D610, 16 bytes long.
 Data: <@&#233;&#239;&#248;&#247;           > 40 E9 EF F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B58672D0C0, 16 bytes long.
 Data: <&#248;W&#236;&#248;&#247;           > F8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B58672D1B0, 16 bytes long.
 Data: <&#216;W&#236;&#248;&#247;           > D8 57 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B58672D250, 16 bytes long.
 Data: <P &#236;&#248;&#247;           > 50 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B58672D520, 16 bytes long.
 Data: <0 &#236;&#248;&#247;           > 30 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B58672DC50, 16 bytes long.
 Data: <&#224; &#236;&#248;&#247;           > E0 02 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B58672DBB0, 16 bytes long.
 Data: <  &#236;&#248;&#247;           > 10 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B58672D110, 16 bytes long.
 Data: <p &#236;&#248;&#247;           > 70 04 EC F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B58672DDE0, 16 bytes long.
 Data: < &#192;&#234;&#248;&#247;           > 18 C0 EA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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