Task 38629190

Name MCL1_RE_A33_A21_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND9219_0
Workunit 31578716
Created 25 Apr 2026, 1:46:34 UTC
Sent 25 Apr 2026, 1:46:37 UTC
Report deadline 30 Apr 2026, 1:46:37 UTC
Received 25 Apr 2026, 5:19:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638067
Run time 3 hours 22 min 24 sec
CPU time 3 hours 19 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,125.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.50 MB
Peak swap size 12.60 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:57:38 (65920): wrapper (7.9.26016): starting
03:57:38 (65920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A21_0.pdb
QB_A33_A21_0.xml
QB_A33_A21.inpcrd
QB_A33_A21_input.yaml
QB_A33_A21.pdb
QB_A33_A21.prmtop
QB_A33_A21_sys.xml
run.bat
run.sh
03:57:39 (65920): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:39 (65920): 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
07:18:54 (65920): C:/Windows/system32/cmd.exe exited; CPU time 11974.796875
07:18:54 (65920): 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: 348031421 bytes.
Dumping objects ->
{3835630} normal block at 0x0000025A8D48B800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000025A8D48BCD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x0000025A8D48B720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835597} normal block at 0x0000025A8D48AFB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x0000025A8D48B2C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835555} normal block at 0x0000025A8F1BD810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000025A8F1D0F60, 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) : {3835541} normal block at 0x0000025A8D45C0C0, 8 bytes long.
 Data: <  > Z   > 00 00 3E 8D 5A 02 00 00 
{3834759} normal block at 0x0000025A8F1D0880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x0000025A8D45C1B0, 8 bytes long.
 Data: < &#226;D Z   > 00 E2 44 8D 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000025A8D451870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000025A8D452FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x0000025A8D467A00, 16 bytes long.
 Data: < &#140;F Z           > 98 8C 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000025A8D4679B0, 16 bytes long.
 Data: <p&#140;F Z           > 70 8C 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000025A8D460360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x0000025A8D4680E0, 16 bytes long.
 Data: <H&#140;F Z           > 48 8C 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025A8D467C30, 16 bytes long.
 Data: < &#140;F Z           > 20 8C 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025A8D468860, 16 bytes long.
 Data: <&#248;&#139;F Z           > F8 8B 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025A8D468090, 16 bytes long.
 Data: <&#208;&#139;F Z           > D0 8B 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025A8D461250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x0000025A8D467FF0, 16 bytes long.
 Data: < 	E Z           > 18 09 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025A8D460660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x0000025A8D467DC0, 16 bytes long.
 Data: <&#240; E Z           > F0 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025A8D4684F0, 16 bytes long.
 Data: <&#200; E Z           > C8 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025A8D467B40, 16 bytes long.
 Data: <&#160; E Z           > A0 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025A8D468130, 16 bytes long.
 Data: <x E Z           > 78 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025A8D4685E0, 16 bytes long.
 Data: <P E Z           > 50 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025A8D4687C0, 16 bytes long.
 Data: <( E Z           > 28 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025A8D460300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x0000025A8D4688B0, 16 bytes long.
 Data: <  E Z           > 00 08 45 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025A8D450800, 320 bytes long.
 Data: <&#176; F Z     F Z   > B0 88 46 8D 5A 02 00 00 00 03 46 8D 5A 02 00 00 
{288} normal block at 0x0000025A8D467F00, 16 bytes long.
 Data: <&#176;&#139;F Z           > B0 8B 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A8D467EB0, 16 bytes long.
 Data: < &#139;F Z           > 88 8B 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A8D460C60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x0000025A8D467FA0, 16 bytes long.
 Data: <`&#139;F Z           > 60 8B 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A8D460840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x0000025A8D467D70, 16 bytes long.
 Data: <&#168;&#138;F Z           > A8 8A 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A8D467E60, 16 bytes long.
 Data: < &#138;F Z           > 80 8A 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A8D467E10, 16 bytes long.
 Data: <X&#138;F Z           > 58 8A 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A8D468220, 16 bytes long.
 Data: <0&#138;F Z           > 30 8A 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025A8D4684A0, 16 bytes long.
 Data: < &#138;F Z           > 08 8A 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A8D467D20, 16 bytes long.
 Data: <&#224;&#137;F Z           > E0 89 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025A8D468270, 16 bytes long.
 Data: <&#240; F Z           > F0 14 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A8D4614F0, 40 bytes long.
 Data: <p&#130;F Z    &#216;  Z   > 70 82 46 8D 5A 02 00 00 10 D8 1B 8F 5A 02 00 00 
{274} normal block at 0x0000025A8D468450, 16 bytes long.
 Data: <&#192;&#137;F Z           > C0 89 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A8D4682C0, 16 bytes long.
 Data: < &#137;F Z           > 98 89 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A8D461140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x0000025A8D467CD0, 16 bytes long.
 Data: <p&#137;F Z           > 70 89 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A8D468970, 992 bytes long.
 Data: <&#208;|F Z   @ F Z   > D0 7C 46 8D 5A 02 00 00 40 11 46 8D 5A 02 00 00 
{106} normal block at 0x0000025A8D461020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x0000025A8D45BE40, 16 bytes long.
 Data: <&#224; F Z           > E0 18 46 8D 5A 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x0000025A8D4618E0, 40 bytes long.
 Data: <@&#190;E Z     F Z   > 40 BE 45 8D 5A 02 00 00 20 10 46 8D 5A 02 00 00 
{83} normal block at 0x0000025A8D45B710, 16 bytes long.
 Data: < &#234;$7&#246;           > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025A8D45B760, 16 bytes long.
 Data: <@&#233;$7&#246;           > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000025A8D45BEE0, 16 bytes long.
 Data: <&#248;W!7&#246;           > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000025A8D45BE90, 16 bytes long.
 Data: <&#216;W!7&#246;           > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000025A8D45C250, 16 bytes long.
 Data: <P !7&#246;           > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025A8D45C070, 16 bytes long.
 Data: <0 !7&#246;           > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025A8D45BDA0, 16 bytes long.
 Data: <&#224; !7&#246;           > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025A8D45B850, 16 bytes long.
 Data: <  !7&#246;           > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025A8D45B990, 16 bytes long.
 Data: <p !7&#246;           > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025A8D45B7B0, 16 bytes long.
 Data: < &#192; 7&#246;           > 18 C0 1F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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