Task 38638299

Name BACE_A29_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND9790_2
Workunit 31585777
Created 30 Apr 2026, 4:09:30 UTC
Sent 30 Apr 2026, 4:09:43 UTC
Report deadline 5 May 2026, 4:09:43 UTC
Received 30 Apr 2026, 22:57:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 36 min 52 sec
CPU time 4 hours 18 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.13 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:19:44 (15524): wrapper (7.9.26016): starting
20:19:44 (15524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
20:19:46 (15524): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:19:47 (15524): 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:\Boinc\005\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:\Boinc\005\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
00:56:46 (15524): C:/Windows/system32/cmd.exe exited; CPU time 15499.093750
00:56:46 (15524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 511926745 bytes.
Dumping objects ->
{3835542} normal block at 0x000001EC270A4960, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x000001EC28D16130, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x000001EC28D14CF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x000001EC28D15D10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x000001EC28D159B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x000001EC270A48F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x000001EC270F0B00, 140 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) : {3835453} normal block at 0x000001EC2709D460, 8 bytes long.
 Data: <   '&#236;   > 00 00 04 27 EC 01 00 00 
{3834677} normal block at 0x000001EC270F06F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001EC2709CB50, 8 bytes long.
 Data: < &#214; '&#236;   > 20 D6 08 27 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EC270920C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EC2708E4D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EC270A5E30, 16 bytes long.
 Data: <&#200;a '&#236;           > C8 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC270A5070, 16 bytes long.
 Data: <&#160;a '&#236;           > A0 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC270A1170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EC270A5DE0, 16 bytes long.
 Data: <xa '&#236;           > 78 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC270A57A0, 16 bytes long.
 Data: <Pa '&#236;           > 50 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC270A52A0, 16 bytes long.
 Data: <(a '&#236;           > 28 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EC270A5890, 16 bytes long.
 Data: < a '&#236;           > 00 61 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC270A4340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EC270A5C00, 16 bytes long.
 Data: <  	'&#236;           > 08 13 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC270A0C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EC270A5660, 16 bytes long.
 Data: <&#224; 	'&#236;           > E0 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC270A56B0, 16 bytes long.
 Data: <&#184; 	'&#236;           > B8 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC270A5CF0, 16 bytes long.
 Data: <  	'&#236;           > 90 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC270A5D90, 16 bytes long.
 Data: <h 	'&#236;           > 68 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC270A5750, 16 bytes long.
 Data: <@ 	'&#236;           > 40 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC270A5250, 16 bytes long.
 Data: <  	'&#236;           > 18 12 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC270A0AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EC270A5610, 16 bytes long.
 Data: <&#240; 	'&#236;           > F0 11 09 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EC270911F0, 320 bytes long.
 Data: < V '&#236;   &#176;  '&#236;   > 10 56 0A 27 EC 01 00 00 B0 0A 0A 27 EC 01 00 00 
{270} normal block at 0x000001EC270A5A20, 16 bytes long.
 Data: <&#224;` '&#236;           > E0 60 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC270A5200, 16 bytes long.
 Data: <&#184;` '&#236;           > B8 60 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC270A0F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EC270A5020, 16 bytes long.
 Data: < ` '&#236;           > 90 60 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC270A0D50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EC270A5160, 16 bytes long.
 Data: <&#216;_ '&#236;           > D8 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC270A5B60, 16 bytes long.
 Data: <&#176;_ '&#236;           > B0 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC270A5930, 16 bytes long.
 Data: < _ '&#236;           > 88 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC270A5390, 16 bytes long.
 Data: <`_ '&#236;           > 60 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC270A51B0, 16 bytes long.
 Data: <8_ '&#236;           > 38 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC270A4F80, 16 bytes long.
 Data: < _ '&#236;           > 10 5F 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC270A5B10, 16 bytes long.
 Data: <&#176;C '&#236;           > B0 43 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC270A43B0, 40 bytes long.
 Data: < [ '&#236;   &#240;H '&#236;   > 10 5B 0A 27 EC 01 00 00 F0 48 0A 27 EC 01 00 00 
{256} normal block at 0x000001EC270A5BB0, 16 bytes long.
 Data: <&#240;^ '&#236;           > F0 5E 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EC270A53E0, 16 bytes long.
 Data: <&#200;^ '&#236;           > C8 5E 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC270A03F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EC270A54D0, 16 bytes long.
 Data: <&#160;^ '&#236;           > A0 5E 0A 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EC270A5EA0, 992 bytes long.
 Data: <&#208;T '&#236;   &#240;  '&#236;   > D0 54 0A 27 EC 01 00 00 F0 03 0A 27 EC 01 00 00 
{88} normal block at 0x000001EC270A0690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EC2709CEC0, 16 bytes long.
 Data: <&#224;&#251; '&#236;           > E0 FB 08 27 EC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EC2708FBE0, 40 bytes long.
 Data: <&#192;&#206;	'&#236;      '&#236;   > C0 CE 09 27 EC 01 00 00 90 06 0A 27 EC 01 00 00 
{65} normal block at 0x000001EC2709D0A0, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC2709D9B0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC2709CC40, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC2709D3C0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC2709D320, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC2709D730, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC2709D370, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC2709D8C0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EC2709DA00, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EC2709CD30, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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