Task 38637461

Name BACE_A23_A22_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND8122_0
Workunit 31585465
Created 29 Apr 2026, 16:27:35 UTC
Sent 29 Apr 2026, 16:27:39 UTC
Report deadline 4 May 2026, 16:27:39 UTC
Received 30 Apr 2026, 6:39:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 35 min 24 sec
CPU time 4 hours 35 min 24 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 682.98 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
03:24:20 (12616): wrapper (7.9.26016): starting
03:24:20 (12616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A22_0.pdb
QB_A23_A22_0.xml
QB_A23_A22.inpcrd
QB_A23_A22_input.yaml
QB_A23_A22.pdb
QB_A23_A22.prmtop
QB_A23_A22_sys.xml
run.bat
run.sh
03:24:21 (12616): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:24:21 (12616): 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\16\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\16\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
07:54:03 (12616): C:/Windows/system32/cmd.exe exited; CPU time 16524.187500
07:54:03 (12616): 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: 208288325 bytes.
Dumping objects ->
{3835653} normal block at 0x00000285D4E461C0, 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 0x00000285D4E46460, 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 0x00000285D4E45F90, 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 0x00000285D4E45C80, 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 0x00000285D4E46070, 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 0x00000285D6A5AD40, 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 0x00000285D4E179C0, 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 0x00000285D4E16340, 8 bytes long.
 Data: <  &#220;&#212;&#133;   > 00 00 DC D4 85 02 00 00 
{3834735} normal block at 0x00000285D4E17CF0, 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 0x00000285D4E162A0, 8 bytes long.
 Data: <&#208;v&#175;&#214;&#133;   > D0 76 AF D6 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000285D4E21180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000285D4E0A500, 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 0x00000285D4E224E0, 16 bytes long.
 Data: <&#184;3&#226;&#212;&#133;           > B8 33 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000285D4E22AD0, 16 bytes long.
 Data: < 3&#226;&#212;&#133;           > 90 33 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000285D4E1D580, 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 0x00000285D4E220D0, 16 bytes long.
 Data: <h3&#226;&#212;&#133;           > 68 33 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285D4E22EE0, 16 bytes long.
 Data: <@3&#226;&#212;&#133;           > 40 33 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285D4E22760, 16 bytes long.
 Data: < 3&#226;&#212;&#133;           > 18 33 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285D4E22B70, 16 bytes long.
 Data: <&#240;2&#226;&#212;&#133;           > F0 32 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285D4E1ABA0, 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 0x00000285D4E22F30, 16 bytes long.
 Data: < &#177;&#224;&#212;&#133;           > 18 B1 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000285D4E1CEC0, 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 0x00000285D4E223F0, 16 bytes long.
 Data: <&#240;&#176;&#224;&#212;&#133;           > F0 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000285D4E22DF0, 16 bytes long.
 Data: <&#200;&#176;&#224;&#212;&#133;           > C8 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000285D4E228F0, 16 bytes long.
 Data: <&#160;&#176;&#224;&#212;&#133;           > A0 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285D4E23020, 16 bytes long.
 Data: <x&#176;&#224;&#212;&#133;           > 78 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000285D4E22A30, 16 bytes long.
 Data: <P&#176;&#224;&#212;&#133;           > 50 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000285D4E22990, 16 bytes long.
 Data: <(&#176;&#224;&#212;&#133;           > 28 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000285D4E1CC20, 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 0x00000285D4E227B0, 16 bytes long.
 Data: < &#176;&#224;&#212;&#133;           > 00 B0 E0 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285D4E0B000, 320 bytes long.
 Data: <&#176;'&#226;&#212;&#133;    &#204;&#225;&#212;&#133;   > B0 27 E2 D4 85 02 00 00 20 CC E1 D4 85 02 00 00 
{268} normal block at 0x00000285D4E22300, 16 bytes long.
 Data: <&#208;2&#226;&#212;&#133;           > D0 32 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000285D4E22BC0, 16 bytes long.
 Data: <&#168;2&#226;&#212;&#133;           > A8 32 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000285D4E1CAA0, 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 0x00000285D4E22710, 16 bytes long.
 Data: < 2&#226;&#212;&#133;           > 80 32 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000285D4E1D520, 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 0x00000285D4E221C0, 16 bytes long.
 Data: <&#200;1&#226;&#212;&#133;           > C8 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000285D4E22670, 16 bytes long.
 Data: <&#160;1&#226;&#212;&#133;           > A0 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285D4E229E0, 16 bytes long.
 Data: <x1&#226;&#212;&#133;           > 78 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285D4E22580, 16 bytes long.
 Data: <P1&#226;&#212;&#133;           > 50 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000285D4E22490, 16 bytes long.
 Data: <(1&#226;&#212;&#133;           > 28 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000285D4E22FD0, 16 bytes long.
 Data: < 1&#226;&#212;&#133;           > 00 31 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000285D4E22E90, 16 bytes long.
 Data: <`&#173;&#225;&#212;&#133;           > 60 AD E1 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000285D4E1AD60, 40 bytes long.
 Data: < .&#226;&#212;&#133;   @&#173;&#165;&#214;&#133;   > 90 2E E2 D4 85 02 00 00 40 AD A5 D6 85 02 00 00 
{254} normal block at 0x00000285D4E22DA0, 16 bytes long.
 Data: <&#224;0&#226;&#212;&#133;           > E0 30 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000285D4E22530, 16 bytes long.
 Data: <&#184;0&#226;&#212;&#133;           > B8 30 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000285D4E1D100, 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 0x00000285D4E22940, 16 bytes long.
 Data: < 0&#226;&#212;&#133;           > 90 30 E2 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000285D4E23090, 992 bytes long.
 Data: <@)&#226;&#212;&#133;    &#209;&#225;&#212;&#133;   > 40 29 E2 D4 85 02 00 00 00 D1 E1 D4 85 02 00 00 
{86} normal block at 0x00000285D4E1CE60, 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 0x00000285D4E15AD0, 16 bytes long.
 Data: < &#168;&#225;&#212;&#133;           > 90 A8 E1 D4 85 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000285D4E1A890, 40 bytes long.
 Data: <&#208;Z&#225;&#212;&#133;   `&#206;&#225;&#212;&#133;   > D0 5A E1 D4 85 02 00 00 60 CE E1 D4 85 02 00 00 
{63} normal block at 0x00000285D4E15FD0, 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 0x00000285D4E16750, 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 0x00000285D4E15F80, 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 0x00000285D4E15F30, 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 0x00000285D4E16200, 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 0x00000285D4E161B0, 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 0x00000285D4E16160, 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 0x00000285D4E16570, 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 0x00000285D4E15B70, 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 0x00000285D4E16700, 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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