Task 38621955

Name MCL1_A30_A15_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND0128_0
Workunit 31572789
Created 20 Apr 2026, 12:30:55 UTC
Sent 20 Apr 2026, 12:31:02 UTC
Report deadline 25 Apr 2026, 12:31:02 UTC
Received 20 Apr 2026, 14:11:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 40 min 22 sec
CPU time 1 hours 41 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.45 MB
Peak swap size 12.71 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:31:46 (139596): wrapper (7.9.26016): starting
07:31:47 (139596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
07:31:48 (139596): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:31:48 (139596): 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
09:10:48 (139596): C:/Windows/system32/cmd.exe exited; CPU time 6066.437500
09:10:48 (139596): 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: 132425489 bytes.
Dumping objects ->
{3835311} normal block at 0x00000270FF921C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000270FF922200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000270FF922510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x00000270FF922350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000270FF9218D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x00000270FDD2B6D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000270FF9AFF60, 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) : {3835222} normal block at 0x00000270FDCFF190, 8 bytes long.
 Data: <   &#254;p   > 00 00 03 FE 70 02 00 00 
{3834575} normal block at 0x00000270FF9AFE00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000270FDCFF410, 8 bytes long.
 Data: <&#192;&#233;&#138;&#255;p   > C0 E9 8A FF 70 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000270FDCF2A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000270FDCF38A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000270FDD07430, 16 bytes long.
 Data: <&#168;%&#208;&#253;p           > A8 25 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000270FDD07390, 16 bytes long.
 Data: < %&#208;&#253;p           > 80 25 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000270FDD01560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000270FDD07610, 16 bytes long.
 Data: <X%&#208;&#253;p           > 58 25 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000270FDD07700, 16 bytes long.
 Data: <0%&#208;&#253;p           > 30 25 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000270FDD07A20, 16 bytes long.
 Data: < %&#208;&#253;p           > 08 25 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000270FDD07A70, 16 bytes long.
 Data: <&#224;$&#208;&#253;p           > E0 24 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000270FDD05930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000270FDD07AC0, 16 bytes long.
 Data: <( &#207;&#253;p           > 28 16 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000270FDD01B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000270FDD079D0, 16 bytes long.
 Data: <  &#207;&#253;p           > 00 16 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000270FDD07DE0, 16 bytes long.
 Data: <&#216; &#207;&#253;p           > D8 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000270FDD071B0, 16 bytes long.
 Data: <&#176; &#207;&#253;p           > B0 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000270FDD07CA0, 16 bytes long.
 Data: <  &#207;&#253;p           > 88 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000270FDD07890, 16 bytes long.
 Data: <` &#207;&#253;p           > 60 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000270FDD07D90, 16 bytes long.
 Data: <8 &#207;&#253;p           > 38 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000270FDD010E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000270FDD072F0, 16 bytes long.
 Data: <  &#207;&#253;p           > 10 15 CF FD 70 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000270FDCF1510, 320 bytes long.
 Data: <&#240;r&#208;&#253;p   &#224; &#208;&#253;p   > F0 72 D0 FD 70 02 00 00 E0 10 D0 FD 70 02 00 00 
{276} normal block at 0x00000270FDD07D40, 16 bytes long.
 Data: <&#192;$&#208;&#253;p           > C0 24 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000270FDD07980, 16 bytes long.
 Data: < $&#208;&#253;p           > 98 24 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000270FDD019E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000270FDD078E0, 16 bytes long.
 Data: <p$&#208;&#253;p           > 70 24 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000270FDD01980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000270FDD07070, 16 bytes long.
 Data: <&#184;#&#208;&#253;p           > B8 23 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000270FDD07480, 16 bytes long.
 Data: < #&#208;&#253;p           > 90 23 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000270FDD07570, 16 bytes long.
 Data: <h#&#208;&#253;p           > 68 23 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000270FDD07340, 16 bytes long.
 Data: <@#&#208;&#253;p           > 40 23 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000270FDD07250, 16 bytes long.
 Data: < #&#208;&#253;p           > 18 23 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000270FDD07840, 16 bytes long.
 Data: <&#240;"&#208;&#253;p           > F0 22 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000270FDD072A0, 16 bytes long.
 Data: <&#192;X&#208;&#253;p           > C0 58 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000270FDD058C0, 40 bytes long.
 Data: <&#160;r&#208;&#253;p   &#208;&#182;&#210;&#253;p   > A0 72 D0 FD 70 02 00 00 D0 B6 D2 FD 70 02 00 00 
{262} normal block at 0x00000270FDD06EE0, 16 bytes long.
 Data: <&#208;"&#208;&#253;p           > D0 22 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000270FDD076B0, 16 bytes long.
 Data: <&#168;"&#208;&#253;p           > A8 22 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000270FDD01C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000270FDD06F30, 16 bytes long.
 Data: < "&#208;&#253;p           > 80 22 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000270FDD02280, 992 bytes long.
 Data: <0o&#208;&#253;p     &#208;&#253;p   > 30 6F D0 FD 70 02 00 00 80 1C D0 FD 70 02 00 00 
{94} normal block at 0x00000270FDD013E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000270FDCFEF60, 16 bytes long.
 Data: <&#224;W&#208;&#253;p           > E0 57 D0 FD 70 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000270FDD057E0, 40 bytes long.
 Data: <`&#239;&#207;&#253;p   &#224; &#208;&#253;p   > 60 EF CF FD 70 02 00 00 E0 13 D0 FD 70 02 00 00 
{71} normal block at 0x00000270FDCFF5A0, 16 bytes long.
 Data: < &#234;&#145; &#246;           > 80 EA 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000270FDCFF140, 16 bytes long.
 Data: <@&#233;&#145; &#246;           > 40 E9 91 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000270FDCFF460, 16 bytes long.
 Data: <&#248;W&#142; &#246;           > F8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000270FDCFECE0, 16 bytes long.
 Data: <&#216;W&#142; &#246;           > D8 57 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000270FDCFF0F0, 16 bytes long.
 Data: <P &#142; &#246;           > 50 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000270FDCFF050, 16 bytes long.
 Data: <0 &#142; &#246;           > 30 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000270FDCFEC90, 16 bytes long.
 Data: <&#224; &#142; &#246;           > E0 02 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000270FDCFF3C0, 16 bytes long.
 Data: <  &#142; &#246;           > 10 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000270FDCFF500, 16 bytes long.
 Data: <p &#142; &#246;           > 70 04 8E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000270FDCFEE20, 16 bytes long.
 Data: < &#192;&#140; &#246;           > 18 C0 8C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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