Task 38641199

Name BACE_A28_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND0482_0
Workunit 31588420
Created 2 May 2026, 9:23:51 UTC
Sent 2 May 2026, 9:23:58 UTC
Report deadline 7 May 2026, 9:23:58 UTC
Received 2 May 2026, 15:02:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617833
Run time 4 hours 46 min 48 sec
CPU time 4 hours 45 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,711.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.50 MB
Peak swap size 6.82 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:16:22 (36252): wrapper (7.9.26016): starting
12:16:22 (36252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A16_0.pdb
QB_A28_A16_0.xml
QB_A28_A16.inpcrd
QB_A28_A16_input.yaml
QB_A28_A16.pdb
QB_A28_A16.prmtop
QB_A28_A16_sys.xml
run.bat
run.sh
12:16:23 (36252): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:16:23 (36252): 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 'F:\ProgramData\BOINC\slots\1\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 'F:\ProgramData\BOINC\slots\1\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
17:02:18 (36252): C:/Windows/system32/cmd.exe exited; CPU time 17106.703125
17:02:18 (36252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 367491573 bytes.
Dumping objects ->
{3835269} normal block at 0x00000126CC508690, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000126CC508930, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000126CC508FC0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835236} normal block at 0x00000126CC508620, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000126CC5087E0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835194} normal block at 0x00000126CC5BEBB0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x00000126CC5012F0, 8 bytes long.
 Data: <  K&#204;&   > 00 00 4B CC 26 01 00 00 
{3833961} normal block at 0x00000126CC500A80, 8 bytes long.
 Data: <PX:&#206;&   > 50 58 3A CE 26 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000126CC504F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000126CC506600, 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 0x00000126CC5093B0, 16 bytes long.
 Data: <&#248;KP&#204;&           > F8 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000126CC509DB0, 16 bytes long.
 Data: <&#208;KP&#204;&           > D0 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000126CC507A50, 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 0x00000126CC5099F0, 16 bytes long.
 Data: <&#168;KP&#204;&           > A8 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000126CC509720, 16 bytes long.
 Data: < KP&#204;&           > 80 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000126CC509A90, 16 bytes long.
 Data: <XKP&#204;&           > 58 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000126CC50A080, 16 bytes long.
 Data: <0KP&#204;&           > 30 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000126CC508AF0, 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 0x00000126CC509CC0, 16 bytes long.
 Data: <x&#243;O&#204;&           > 78 F3 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000126CC507870, 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 0x00000126CC509C20, 16 bytes long.
 Data: <P&#243;O&#204;&           > 50 F3 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000126CC5099A0, 16 bytes long.
 Data: <(&#243;O&#204;&           > 28 F3 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000126CC509360, 16 bytes long.
 Data: < &#243;O&#204;&           > 00 F3 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000126CC509D60, 16 bytes long.
 Data: <&#216;&#242;O&#204;&           > D8 F2 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000126CC509A40, 16 bytes long.
 Data: <&#176;&#242;O&#204;&           > B0 F2 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000126CC5096D0, 16 bytes long.
 Data: < &#242;O&#204;&           > 88 F2 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000126CC507CF0, 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 0x00000126CC509630, 16 bytes long.
 Data: <`&#242;O&#204;&           > 60 F2 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000126CC4FF260, 320 bytes long.
 Data: <0&#150;P&#204;&   &#240;|P&#204;&   > 30 96 50 CC 26 01 00 00 F0 7C 50 CC 26 01 00 00 
{276} normal block at 0x00000126CC50A030, 16 bytes long.
 Data: < KP&#204;&           > 10 4B 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000126CC509FE0, 16 bytes long.
 Data: <&#232;JP&#204;&           > E8 4A 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000126CC507C90, 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 0x00000126CC5091D0, 16 bytes long.
 Data: <&#192;JP&#204;&           > C0 4A 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000126CC507210, 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 0x00000126CC509D10, 16 bytes long.
 Data: < JP&#204;&           > 08 4A 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000126CC509C70, 16 bytes long.
 Data: <&#224;IP&#204;&           > E0 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000126CC500C60, 16 bytes long.
 Data: <&#184;IP&#204;&           > B8 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000126CC500BC0, 16 bytes long.
 Data: < IP&#204;&           > 90 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000126CC500F30, 16 bytes long.
 Data: <hIP&#204;&           > 68 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000126CC500D50, 16 bytes long.
 Data: <@IP&#204;&           > 40 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000126CC501750, 16 bytes long.
 Data: <&#208;&#132;P&#204;&           > D0 84 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000126CC5084D0, 40 bytes long.
 Data: <P P&#204;&   &#176;&#235;[&#204;&   > 50 17 50 CC 26 01 00 00 B0 EB 5B CC 26 01 00 00 
{262} normal block at 0x00000126CC500B20, 16 bytes long.
 Data: < IP&#204;&           > 20 49 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000126CC501570, 16 bytes long.
 Data: <&#248;HP&#204;&           > F8 48 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000126CC5078D0, 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 0x00000126CC5009E0, 16 bytes long.
 Data: <&#208;HP&#204;&           > D0 48 50 CC 26 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000126CC5048D0, 992 bytes long.
 Data: <&#224;	P&#204;&   &#208;xP&#204;&   > E0 09 50 CC 26 01 00 00 D0 78 50 CC 26 01 00 00 
{94} normal block at 0x00000126CC4E2030, 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 0x00000126CC501520, 16 bytes long.
 Data: <  O&#204;&           > 90 1D 4F CC 26 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000126CC4F1D90, 40 bytes long.
 Data: <  P&#204;&   0 N&#204;&   > 20 15 50 CC 26 01 00 00 30 20 4E CC 26 01 00 00 
{71} normal block at 0x00000126CC501070, 16 bytes long.
 Data: < &#234;&#233; &#247;           > 80 EA E9 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000126CC5011B0, 16 bytes long.
 Data: <@&#233;&#233; &#247;           > 40 E9 E9 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000126CC501610, 16 bytes long.
 Data: <&#248;W&#230; &#247;           > F8 57 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000126CC501200, 16 bytes long.
 Data: <&#216;W&#230; &#247;           > D8 57 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000126CC501160, 16 bytes long.
 Data: <P &#230; &#247;           > 50 04 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000126CC500940, 16 bytes long.
 Data: <0 &#230; &#247;           > 30 04 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000126CC5008A0, 16 bytes long.
 Data: <&#224; &#230; &#247;           > E0 02 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000126CC501020, 16 bytes long.
 Data: <  &#230; &#247;           > 10 04 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000126CC5015C0, 16 bytes long.
 Data: <p &#230; &#247;           > 70 04 E6 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000126CC500FD0, 16 bytes long.
 Data: < &#192;&#228; &#247;           > 18 C0 E4 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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