Task 38614897

Name MCL1_A08_A40_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND6659_0
Workunit 31567245
Created 17 Apr 2026, 13:55:30 UTC
Sent 17 Apr 2026, 13:58:11 UTC
Report deadline 22 Apr 2026, 13:58:11 UTC
Received 18 Apr 2026, 16:25:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613730
Run time 2 hours 51 min 50 sec
CPU time 2 hours 48 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,715.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.14 MB
Peak swap size 9.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:34:16 (10256): wrapper (7.9.26016): starting
15:34:16 (10256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
15:34:17 (10256): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:34:17 (10256): 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
18:24:53 (10256): C:/Windows/system32/cmd.exe exited; CPU time 10111.593750
18:24:53 (10256): 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: 202409891 bytes.
Dumping objects ->
{3835723} normal block at 0x0000023FF0FDCDA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835712} normal block at 0x0000023FF0FDCBE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835701} normal block at 0x0000023FF0FDCB00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835690} normal block at 0x0000023FF0FDC8D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835679} normal block at 0x0000023FF0FDC5C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835648} normal block at 0x0000023FF2D6C690, 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) : {3835635} normal block at 0x0000023FF0FADB40, 8 bytes long.
 Data: <  F&#241;?   > 00 00 46 F1 3F 02 00 00 
{3833979} normal block at 0x0000023FF0FADAA0, 8 bytes long.
 Data: <@!&#250;&#240;?   > 40 21 FA F0 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x0000023FF0FA4DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023FF0FA5BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{305} normal block at 0x0000023FF0FB96B0, 16 bytes long.
 Data: <&#200; &#251;&#240;?           > C8 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000023FF0FB9070, 16 bytes long.
 Data: <&#160; &#251;&#240;?           > A0 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023FF0FB3900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{302} normal block at 0x0000023FF0FB9570, 16 bytes long.
 Data: <x &#251;&#240;?           > 78 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023FF0FB8F80, 16 bytes long.
 Data: <P &#251;&#240;?           > 50 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023FF0FB9020, 16 bytes long.
 Data: <( &#251;&#240;?           > 28 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023FF0FB94D0, 16 bytes long.
 Data: <  &#251;&#240;?           > 00 A1 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023FF0FB4A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{297} normal block at 0x0000023FF0FB92A0, 16 bytes long.
 Data: <&#168; &#250;&#240;?           > A8 17 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023FF0FB3840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{295} normal block at 0x0000023FF0FB9CF0, 16 bytes long.
 Data: <  &#250;&#240;?           > 80 17 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FF0FB9390, 16 bytes long.
 Data: <X &#250;&#240;?           > 58 17 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023FF0FB93E0, 16 bytes long.
 Data: <0 &#250;&#240;?           > 30 17 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023FF0FB9E30, 16 bytes long.
 Data: <  &#250;&#240;?           > 08 17 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023FF0FB9610, 16 bytes long.
 Data: <&#224; &#250;&#240;?           > E0 16 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023FF0FB91B0, 16 bytes long.
 Data: <&#184; &#250;&#240;?           > B8 16 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023FF0FB2AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{287} normal block at 0x0000023FF0FB9BB0, 16 bytes long.
 Data: <  &#250;&#240;?           > 90 16 FA F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FF0FA1690, 320 bytes long.
 Data: <&#176;&#155;&#251;&#240;?   &#192;*&#251;&#240;?   > B0 9B FB F0 3F 02 00 00 C0 2A FB F0 3F 02 00 00 
{285} normal block at 0x0000023FF0FB9520, 16 bytes long.
 Data: <&#224;&#160;&#251;&#240;?           > E0 A0 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FF0FB9AC0, 16 bytes long.
 Data: <&#184;&#160;&#251;&#240;?           > B8 A0 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FF0FB2FA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{282} normal block at 0x0000023FF0FB9A70, 16 bytes long.
 Data: < &#160;&#251;&#240;?           > 90 A0 FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023FF0FB37E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{280} normal block at 0x0000023FF0FB9B60, 16 bytes long.
 Data: <&#216;&#159;&#251;&#240;?           > D8 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023FF0FB9340, 16 bytes long.
 Data: <&#176;&#159;&#251;&#240;?           > B0 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FF0FB9CA0, 16 bytes long.
 Data: < &#159;&#251;&#240;?           > 88 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FF0FB95C0, 16 bytes long.
 Data: <`&#159;&#251;&#240;?           > 60 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023FF0FB9C50, 16 bytes long.
 Data: <8&#159;&#251;&#240;?           > 38 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FF0FB9B10, 16 bytes long.
 Data: < &#159;&#251;&#240;?           > 10 9F FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FF0FB9D90, 16 bytes long.
 Data: < N&#251;&#240;?           > 20 4E FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FF0FB4E20, 40 bytes long.
 Data: < &#157;&#251;&#240;?    &#198;&#214;&#242;?   > 90 9D FB F0 3F 02 00 00 90 C6 D6 F2 3F 02 00 00 
{271} normal block at 0x0000023FF0FB9980, 16 bytes long.
 Data: <&#240;&#158;&#251;&#240;?           > F0 9E FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FF0FB9480, 16 bytes long.
 Data: <&#200;&#158;&#251;&#240;?           > C8 9E FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FF0FB3600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{268} normal block at 0x0000023FF0FB9110, 16 bytes long.
 Data: <&#160;&#158;&#251;&#240;?           > A0 9E FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023FF0FB9EA0, 992 bytes long.
 Data: < &#145;&#251;&#240;?    6&#251;&#240;?   > 10 91 FB F0 3F 02 00 00 00 36 FB F0 3F 02 00 00 
{103} normal block at 0x0000023FF0FB2B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{102} normal block at 0x0000023FF0FAD1E0, 16 bytes long.
 Data: <@M&#251;&#240;?           > 40 4D FB F0 3F 02 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x0000023FF0FB4D40, 40 bytes long.
 Data: <&#224;&#209;&#250;&#240;?    +&#251;&#240;?   > E0 D1 FA F0 3F 02 00 00 80 2B FB F0 3F 02 00 00 
{80} normal block at 0x0000023FF0FAD8C0, 16 bytes long.
 Data: < &#234;+&#158;&#246;           > 80 EA 2B 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000023FF0FAD2D0, 16 bytes long.
 Data: <@&#233;+&#158;&#246;           > 40 E9 2B 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023FF0FAD780, 16 bytes long.
 Data: <&#248;W(&#158;&#246;           > F8 57 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000023FF0FADF50, 16 bytes long.
 Data: <&#216;W(&#158;&#246;           > D8 57 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023FF0FADA50, 16 bytes long.
 Data: <P (&#158;&#246;           > 50 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023FF0FADA00, 16 bytes long.
 Data: <0 (&#158;&#246;           > 30 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023FF0FAD730, 16 bytes long.
 Data: <&#224; (&#158;&#246;           > E0 02 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023FF0FADAF0, 16 bytes long.
 Data: <  (&#158;&#246;           > 10 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FF0FAD460, 16 bytes long.
 Data: <p (&#158;&#246;           > 70 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FF0FADE10, 16 bytes long.
 Data: < &#192;&&#158;&#246;           > 18 C0 26 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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