Task 38640697

Name BACE_A28_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND5046_0
Workunit 31588011
Created 1 May 2026, 19:47:06 UTC
Sent 1 May 2026, 19:47:18 UTC
Report deadline 6 May 2026, 19:47:18 UTC
Received 2 May 2026, 2:16:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 16 min 47 sec
CPU time 4 hours 15 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.16 MB
Peak swap size 12.82 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
23:59:18 (11252): wrapper (7.9.26016): starting
23:59:18 (11252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A31_0.pdb
QB_A28_A31_0.xml
QB_A28_A31.inpcrd
QB_A28_A31_input.yaml
QB_A28_A31.pdb
QB_A28_A31.prmtop
QB_A28_A31_sys.xml
run.bat
run.sh
23:59:19 (11252): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:59:19 (11252): 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\26\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\26\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
04:14:02 (11252): C:/Windows/system32/cmd.exe exited; CPU time 15337.750000
04:14:02 (11252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 212489871 bytes.
Dumping objects ->
{3835653} normal block at 0x00000239626A5F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x00000239626A5CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x00000239626A5D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x00000239626A5F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x00000239626A5660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000002396425AFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000023962678130, 200 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) : {3835564} normal block at 0x0000023962676020, 8 bytes long.
 Data: <  \b9   > 00 00 5C 62 39 02 00 00 
{3834735} normal block at 0x00000239626777A0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000023962675F30, 8 bytes long.
 Data: <p&#227;ub9   > 70 E3 75 62 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000239626812C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023962665B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000239626828F0, 16 bytes long.
 Data: <&#184;3hb9           > B8 33 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000239626826C0, 16 bytes long.
 Data: < 3hb9           > 90 33 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002396267D4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000023962682440, 16 bytes long.
 Data: <h3hb9           > 68 33 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000239626823A0, 16 bytes long.
 Data: <@3hb9           > 40 33 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023962682300, 16 bytes long.
 Data: < 3hb9           > 18 33 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023962682DA0, 16 bytes long.
 Data: <&#240;2hb9           > F0 32 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002396267ACF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000239626822B0, 16 bytes long.
 Data: <&#200;Zfb9           > C8 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002396267D940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000023962682940, 16 bytes long.
 Data: <&#160;Zfb9           > A0 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000239626824E0, 16 bytes long.
 Data: <xZfb9           > 78 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023962682760, 16 bytes long.
 Data: <PZfb9           > 50 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023962682580, 16 bytes long.
 Data: <(Zfb9           > 28 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023962682620, 16 bytes long.
 Data: < Zfb9           > 00 5A 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023962682850, 16 bytes long.
 Data: <&#216;Yfb9           > D8 59 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002396267D7C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000023962682B20, 16 bytes long.
 Data: <&#176;Yfb9           > B0 59 66 62 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000239626659B0, 320 bytes long.
 Data: < +hb9   &#192;&#215;gb9   > 20 2B 68 62 39 02 00 00 C0 D7 67 62 39 02 00 00 
{268} normal block at 0x0000023962682C10, 16 bytes long.
 Data: <&#208;2hb9           > D0 32 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023962682800, 16 bytes long.
 Data: <&#168;2hb9           > A8 32 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002396267CB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000023962682120, 16 bytes long.
 Data: < 2hb9           > 80 32 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002396267D700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000023962682710, 16 bytes long.
 Data: <&#200;1hb9           > C8 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023962682E40, 16 bytes long.
 Data: <&#160;1hb9           > A0 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023962682CB0, 16 bytes long.
 Data: <x1hb9           > 78 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000239626823F0, 16 bytes long.
 Data: <P1hb9           > 50 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023962682210, 16 bytes long.
 Data: <(1hb9           > 28 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000239626825D0, 16 bytes long.
 Data: < 1hb9           > 00 31 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023962682530, 16 bytes long.
 Data: <&#208;&#173;gb9           > D0 AD 67 62 39 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002396267ADD0, 40 bytes long.
 Data: <0%hb9   &#192;&#175;%d9   > 30 25 68 62 39 02 00 00 C0 AF 25 64 39 02 00 00 
{254} normal block at 0x0000023962682D50, 16 bytes long.
 Data: <&#224;0hb9           > E0 30 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023962682BC0, 16 bytes long.
 Data: <&#184;0hb9           > B8 30 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002396267CB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000023962682C60, 16 bytes long.
 Data: < 0hb9           > 90 30 68 62 39 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000023962683090, 992 bytes long.
 Data: <`,hb9    &#203;gb9   > 60 2C 68 62 39 02 00 00 00 CB 67 62 39 02 00 00 
{86} normal block at 0x000002396267D280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000023962675F80, 16 bytes long.
 Data: < &#168;gb9           > 20 A8 67 62 39 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002396267A820, 40 bytes long.
 Data: < _gb9    &#210;gb9   > 80 5F 67 62 39 02 00 00 80 D2 67 62 39 02 00 00 
{63} normal block at 0x0000023962675DF0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023962675940, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023962675E40, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023962676430, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023962676340, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023962675DA0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000239626760C0, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023962676070, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023962675E90, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023962676250, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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