Task 38607676

Name MCL1_A35_A29_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND0025_0
Workunit 31561129
Created 14 Apr 2026, 12:39:05 UTC
Sent 14 Apr 2026, 12:39:09 UTC
Report deadline 19 Apr 2026, 12:39:09 UTC
Received 15 Apr 2026, 4:53:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628139
Run time 3 hours 31 min 2 sec
CPU time 3 hours 8 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,066.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.96 MB
Peak swap size 4.99 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:22:15 (15272): wrapper (7.9.26016): starting
04:22:15 (15272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
04:22:16 (15272): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:22:16 (15272): 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
07:52:37 (15272): C:/Windows/system32/cmd.exe exited; CPU time 11305.015625
07:52:37 (15272): 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: 173573517 bytes.
Dumping objects ->
{3835603} normal block at 0x000001FB0C178190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835592} normal block at 0x000001FB0C177EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000001FB0A3F0680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835570} normal block at 0x000001FB0A3F0610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001FB0A3F0530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835528} normal block at 0x000001FB0C184C20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x000001FB0C19EF70, 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) : {3835514} normal block at 0x000001FB0A3ECEC0, 8 bytes long.
 Data: <  &#132; &#251;   > 00 00 84 0A FB 01 00 00 
{3834714} normal block at 0x000001FB0C19E890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FB0A3EDD70, 8 bytes long.
 Data: <&#176;4! &#251;   > B0 34 21 0C FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FB0A3E1C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FB0A3DE770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FB0A3F54D0, 16 bytes long.
 Data: <&#184;g? &#251;           > B8 67 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB0A3F5B60, 16 bytes long.
 Data: < g? &#251;           > 90 67 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB0A3F1490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FB0A3F5610, 16 bytes long.
 Data: <hg? &#251;           > 68 67 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB0A3F5E30, 16 bytes long.
 Data: <@g? &#251;           > 40 67 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB0A3F6380, 16 bytes long.
 Data: < g? &#251;           > 18 67 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB0A3F56B0, 16 bytes long.
 Data: <&#240;f? &#251;           > F0 66 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB0A3F0140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FB0A3F59D0, 16 bytes long.
 Data: <h > &#251;           > 68 01 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB0A3F0AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FB0A3F5A70, 16 bytes long.
 Data: <@ > &#251;           > 40 01 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB0A3F58E0, 16 bytes long.
 Data: <  > &#251;           > 18 01 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB0A3F5660, 16 bytes long.
 Data: <&#240; > &#251;           > F0 00 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB0A3F5F70, 16 bytes long.
 Data: <&#200; > &#251;           > C8 00 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB0A3F6420, 16 bytes long.
 Data: <&#160; > &#251;           > A0 00 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB0A3F6330, 16 bytes long.
 Data: <x > &#251;           > 78 00 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB0A3F1070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FB0A3F62E0, 16 bytes long.
 Data: <P > &#251;           > 50 00 3E 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB0A3E0050, 320 bytes long.
 Data: <&#224;b? &#251;   p ? &#251;   > E0 62 3F 0A FB 01 00 00 70 10 3F 0A FB 01 00 00 
{275} normal block at 0x000001FB0A3F5B10, 16 bytes long.
 Data: <&#208;f? &#251;           > D0 66 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB0A3F6290, 16 bytes long.
 Data: <&#168;f? &#251;           > A8 66 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB0A3F10D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FB0A3F5A20, 16 bytes long.
 Data: < f? &#251;           > 80 66 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB0A3F13D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FB0A3F5980, 16 bytes long.
 Data: <&#200;e? &#251;           > C8 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB0A3F5C00, 16 bytes long.
 Data: <&#160;e? &#251;           > A0 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB0A3F5840, 16 bytes long.
 Data: <xe? &#251;           > 78 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB0A3F5570, 16 bytes long.
 Data: <Pe? &#251;           > 50 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB0A3F5930, 16 bytes long.
 Data: <(e? &#251;           > 28 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB0A3F5BB0, 16 bytes long.
 Data: < e? &#251;           > 00 65 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB0A3F5C50, 16 bytes long.
 Data: <&#240; ? &#251;           > F0 06 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB0A3F06F0, 40 bytes long.
 Data: <P\? &#251;    L  &#251;   > 50 5C 3F 0A FB 01 00 00 20 4C 18 0C FB 01 00 00 
{261} normal block at 0x000001FB0A3F5F20, 16 bytes long.
 Data: <&#224;d? &#251;           > E0 64 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB0A3F5D90, 16 bytes long.
 Data: <&#184;d? &#251;           > B8 64 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB0A3F0E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FB0A3F5D40, 16 bytes long.
 Data: < d? &#251;           > 90 64 3F 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB0A3F6490, 992 bytes long.
 Data: <@]? &#251;   0 ? &#251;   > 40 5D 3F 0A FB 01 00 00 30 0E 3F 0A FB 01 00 00 
{93} normal block at 0x000001FB0A3F0EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FB0A3EDC30, 16 bytes long.
 Data: <@&#212;= &#251;           > 40 D4 3D 0A FB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FB0A3DD440, 40 bytes long.
 Data: <0&#220;> &#251;   &#240; ? &#251;   > 30 DC 3E 0A FB 01 00 00 F0 0E 3F 0A FB 01 00 00 
{70} normal block at 0x000001FB0A3ED730, 16 bytes long.
 Data: < &#234;&#255;p&#247;           > 80 EA FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FB0A3ED910, 16 bytes long.
 Data: <@&#233;&#255;p&#247;           > 40 E9 FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB0A3ED0A0, 16 bytes long.
 Data: <&#248;W&#252;p&#247;           > F8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB0A3EDBE0, 16 bytes long.
 Data: <&#216;W&#252;p&#247;           > D8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB0A3ECF60, 16 bytes long.
 Data: <P &#252;p&#247;           > 50 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB0A3ED2D0, 16 bytes long.
 Data: <0 &#252;p&#247;           > 30 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB0A3ED8C0, 16 bytes long.
 Data: <&#224; &#252;p&#247;           > E0 02 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB0A3EDA50, 16 bytes long.
 Data: <  &#252;p&#247;           > 10 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB0A3EDCD0, 16 bytes long.
 Data: <p &#252;p&#247;           > 70 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB0A3ED9B0, 16 bytes long.
 Data: < &#192;&#250;p&#247;           > 18 C0 FA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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