Task 38614061

Name MCL1_A15_A13_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND5210_0
Workunit 31566459
Created 17 Apr 2026, 7:37:31 UTC
Sent 17 Apr 2026, 7:37:36 UTC
Report deadline 22 Apr 2026, 7:37:36 UTC
Received 17 Apr 2026, 12:14:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 36 min 11 sec
CPU time 4 hours 17 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 409.79 MB
Peak swap size 1.90 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:39:21 (14488): wrapper (7.9.26016): starting
03:39:21 (14488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
03:39:23 (14488): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:39:23 (14488): 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
08:13:53 (14488): C:/Windows/system32/cmd.exe exited; CPU time 15477.359375
08:13:53 (14488): 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: 210656705 bytes.
Dumping objects ->
{3835302} normal block at 0x0000018F5E761260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000018F5E760AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000018F5E760EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000018F5E761490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000018F5E761810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000018F5E915C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000018F5E92D4F0, 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) : {3835213} normal block at 0x0000018F5CD17900, 8 bytes long.
 Data: <  &#207;\    > 00 00 CF 5C 8F 01 00 00 
{3834564} normal block at 0x0000018F5E92CCB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000018F5CD17630, 8 bytes long.
 Data: <&#208;&#226;&#137;^    > D0 E2 89 5E 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018F5CD212B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018F5CD061D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000018F5CD22570, 16 bytes long.
 Data: < 6&#210;\            > 98 36 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018F5CD22D40, 16 bytes long.
 Data: <p6&#210;\            > 70 36 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018F5CD1C750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000018F5CD22480, 16 bytes long.
 Data: <H6&#210;\            > 48 36 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018F5CD22C50, 16 bytes long.
 Data: < 6&#210;\            > 20 36 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018F5CD22610, 16 bytes long.
 Data: <&#248;5&#210;\            > F8 35 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F5CD222A0, 16 bytes long.
 Data: <&#208;5&#210;\            > D0 35 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018F5CD1DD40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000018F5CD22840, 16 bytes long.
 Data: <ha&#208;\            > 68 61 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F5CD1C1B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000018F5CD226B0, 16 bytes long.
 Data: <@a&#208;\            > 40 61 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018F5CD23060, 16 bytes long.
 Data: < a&#208;\            > 18 61 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F5CD22CF0, 16 bytes long.
 Data: <&#240;`&#208;\            > F0 60 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018F5CD23010, 16 bytes long.
 Data: <&#200;`&#208;\            > C8 60 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018F5CD22FC0, 16 bytes long.
 Data: <&#160;`&#208;\            > A0 60 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F5CD22A70, 16 bytes long.
 Data: <x`&#208;\            > 78 60 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F5CD1CB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000018F5CD22CA0, 16 bytes long.
 Data: <P`&#208;\            > 50 60 D0 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F5CD06050, 320 bytes long.
 Data: <&#160;,&#210;\     &#203;&#209;\    > A0 2C D2 5C 8F 01 00 00 10 CB D1 5C 8F 01 00 00 
{272} normal block at 0x0000018F5CD22F70, 16 bytes long.
 Data: <&#176;5&#210;\            > B0 35 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F5CD224D0, 16 bytes long.
 Data: < 5&#210;\            > 88 35 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018F5CD1BEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000018F5CD22ED0, 16 bytes long.
 Data: <`5&#210;\            > 60 35 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018F5CD1C0F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000018F5CD22A20, 16 bytes long.
 Data: <&#168;4&#210;\            > A8 34 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F5CD22430, 16 bytes long.
 Data: < 4&#210;\            > 80 34 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018F5CD22930, 16 bytes long.
 Data: <X4&#210;\            > 58 34 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F5CD222F0, 16 bytes long.
 Data: <04&#210;\            > 30 34 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018F5CD22520, 16 bytes long.
 Data: < 4&#210;\            > 08 34 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F5CD223E0, 16 bytes long.
 Data: <&#224;3&#210;\            > E0 33 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F5CD22E30, 16 bytes long.
 Data: <0&#225;&#209;\            > 30 E1 D1 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F5CD1E130, 40 bytes long.
 Data: <0.&#210;\     \&#145;^    > 30 2E D2 5C 8F 01 00 00 80 5C 91 5E 8F 01 00 00 
{258} normal block at 0x0000018F5CD22750, 16 bytes long.
 Data: <&#192;3&#210;\            > C0 33 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018F5CD22DE0, 16 bytes long.
 Data: < 3&#210;\            > 98 33 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F5CD1C8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000018F5CD22700, 16 bytes long.
 Data: <p3&#210;\            > 70 33 D2 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018F5CD23370, 992 bytes long.
 Data: < '&#210;\    &#208;&#200;&#209;\    > 00 27 D2 5C 8F 01 00 00 D0 C8 D1 5C 8F 01 00 00 
{90} normal block at 0x0000018F5CD1C150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000018F5CD173B0, 16 bytes long.
 Data: <&#192;&#224;&#209;\            > C0 E0 D1 5C 8F 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000018F5CD1E0C0, 40 bytes long.
 Data: <&#176;s&#209;\    P&#193;&#209;\    > B0 73 D1 5C 8F 01 00 00 50 C1 D1 5C 8F 01 00 00 
{67} normal block at 0x0000018F5CD17D10, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018F5CD17450, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018F5CD179F0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018F5CD17220, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018F5CD178B0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F5CD175E0, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F5CD17CC0, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F5CD18080, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F5CD171D0, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F5CD17720, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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