Task 38645202

Name p38_3_A24_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0908_0
Workunit 31590211
Created 15 May 2026, 0:21:34 UTC
Sent 15 May 2026, 0:21:35 UTC
Report deadline 20 May 2026, 0:21:35 UTC
Received 15 May 2026, 4:46:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 3 hours 55 min 15 sec
CPU time 3 hours 50 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.32 MB
Peak swap size 13.12 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
17:51:30 (11848): wrapper (7.9.26016): starting
17:51:30 (11848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
17:51:32 (11848): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:51:32 (11848): 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
21:45:42 (11848): C:/Windows/system32/cmd.exe exited; CPU time 13809.984375
21:45:42 (11848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 173512659 bytes.
Dumping objects ->
{3835324} normal block at 0x000002790B23CA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x000002790B23D4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000002790B23CD60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000027909404B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000027909404AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x000002790B28A770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000027909429E50, 155 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) : {3835235} normal block at 0x00000279093FB0A0, 8 bytes long.
 Data: <  &#140;	y   > 00 00 8C 09 79 02 00 00 
{3834587} normal block at 0x0000027909429AD0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000279093FAE70, 8 bytes long.
 Data: <p[1 y   > 70 5B 31 0B 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000279094016F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000279093F6A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000027909405AA0, 16 bytes long.
 Data: <Hg@	y           > 48 67 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027909405500, 16 bytes long.
 Data: < g@	y           > 20 67 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000279094001C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000027909406270, 16 bytes long.
 Data: <&#248;f@	y           > F8 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027909406090, 16 bytes long.
 Data: <&#208;f@	y           > D0 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027909405AF0, 16 bytes long.
 Data: <&#168;f@	y           > A8 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027909405960, 16 bytes long.
 Data: < f@	y           > 80 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027909404D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000027909406310, 16 bytes long.
 Data: <H&#181;>	y           > 48 B5 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000279093FFCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000027909405A00, 16 bytes long.
 Data: < &#181;>	y           > 20 B5 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027909406040, 16 bytes long.
 Data: <&#248;&#180;>	y           > F8 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000279094061D0, 16 bytes long.
 Data: <&#208;&#180;>	y           > D0 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027909405EB0, 16 bytes long.
 Data: <&#168;&#180;>	y           > A8 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027909406220, 16 bytes long.
 Data: < &#180;>	y           > 80 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027909405910, 16 bytes long.
 Data: <X&#180;>	y           > 58 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000279093FF9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000027909405870, 16 bytes long.
 Data: <0&#180;>	y           > 30 B4 3E 09 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000279093EB430, 320 bytes long.
 Data: <pX@	y   &#224;&#249;?	y   > 70 58 40 09 79 02 00 00 E0 F9 3F 09 79 02 00 00 
{277} normal block at 0x0000027909405FF0, 16 bytes long.
 Data: <`f@	y           > 60 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000279094063B0, 16 bytes long.
 Data: <8f@	y           > 38 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000279093FFE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000027909405F50, 16 bytes long.
 Data: < f@	y           > 10 66 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000279093FFC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000027909405D70, 16 bytes long.
 Data: <Xe@	y           > 58 65 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000279094059B0, 16 bytes long.
 Data: <0e@	y           > 30 65 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027909405F00, 16 bytes long.
 Data: < e@	y           > 08 65 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027909406360, 16 bytes long.
 Data: <&#224;d@	y           > E0 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027909406180, 16 bytes long.
 Data: <&#184;d@	y           > B8 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027909405FA0, 16 bytes long.
 Data: < d@	y           > 90 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000279094056E0, 16 bytes long.
 Data: <PH@	y           > 50 48 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027909404850, 40 bytes long.
 Data: <&#224;V@	y   p&#167;( y   > E0 56 40 09 79 02 00 00 70 A7 28 0B 79 02 00 00 
{263} normal block at 0x00000279094060E0, 16 bytes long.
 Data: <pd@	y           > 70 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027909406130, 16 bytes long.
 Data: <Hd@	y           > 48 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000279093FFAA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000279094062C0, 16 bytes long.
 Data: < d@	y           > 20 64 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027909406420, 992 bytes long.
 Data: <&#192;b@	y   &#160;&#250;?	y   > C0 62 40 09 79 02 00 00 A0 FA 3F 09 79 02 00 00 
{95} normal block at 0x00000279093FFE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000279093FB000, 16 bytes long.
 Data: <&#224;N@	y           > E0 4E 40 09 79 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027909404EE0, 40 bytes long.
 Data: < &#176;?	y    &#254;?	y   > 00 B0 3F 09 79 02 00 00 00 FE 3F 09 79 02 00 00 
{72} normal block at 0x00000279093FABA0, 16 bytes long.
 Data: < &#234;&#248;&#178;&#246;           > 80 EA F8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000279093FA740, 16 bytes long.
 Data: <@&#233;&#248;&#178;&#246;           > 40 E9 F8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000279093FB140, 16 bytes long.
 Data: <&#248;W&#245;&#178;&#246;           > F8 57 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000279093FB0F0, 16 bytes long.
 Data: <&#216;W&#245;&#178;&#246;           > D8 57 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000279093FA6F0, 16 bytes long.
 Data: <P &#245;&#178;&#246;           > 50 04 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000279093FAA10, 16 bytes long.
 Data: <0 &#245;&#178;&#246;           > 30 04 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000279093FB5F0, 16 bytes long.
 Data: <&#224; &#245;&#178;&#246;           > E0 02 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000279093FAD80, 16 bytes long.
 Data: <  &#245;&#178;&#246;           > 10 04 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000279093FB640, 16 bytes long.
 Data: <p &#245;&#178;&#246;           > 70 04 F5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000279093FAB50, 16 bytes long.
 Data: < &#192;&#243;&#178;&#246;           > 18 C0 F3 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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