Task 38639205

Name BACE_A19_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND6672_0
Workunit 31586826
Created 30 Apr 2026, 16:01:21 UTC
Sent 30 Apr 2026, 16:01:25 UTC
Report deadline 5 May 2026, 16:01:25 UTC
Received 1 May 2026, 3:04:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 20 min 48 sec
CPU time 2 hours 20 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.86 MB
Peak swap size 6.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:44:49 (28800): wrapper (7.9.26016): starting
02:44:49 (28800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
02:44:50 (28800): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:44:50 (28800): 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\3\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\3\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
05:03:45 (28800): C:/Windows/system32/cmd.exe exited; CPU time 8448.140625
05:03:45 (28800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 137843023 bytes.
Dumping objects ->
{3835229} normal block at 0x0000029C41918E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000029C41918C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000029C419185C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x0000029C419181D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000029C41918E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x0000029C435F7E70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x0000029C4194D220, 141 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) : {3835140} normal block at 0x0000029C418ECE90, 8 bytes long.
 Data: <  &#240;A&#156;   > 00 00 F0 41 9C 02 00 00 
{3834543} normal block at 0x0000029C4194CE10, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000029C418ED110, 8 bytes long.
 Data: <&#208;&#166;&#145;A&#156;   > D0 A6 91 41 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000029C418E20D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029C418DFF80, 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 0x0000029C418F5180, 16 bytes long.
 Data: < ` A&#156;           > 08 60 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029C418F5810, 16 bytes long.
 Data: <&#224;_ A&#156;           > E0 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029C418F0B30, 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 0x0000029C418F5720, 16 bytes long.
 Data: <&#184;_ A&#156;           > B8 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029C418F4FF0, 16 bytes long.
 Data: < _ A&#156;           > 90 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C418F54F0, 16 bytes long.
 Data: <h_ A&#156;           > 68 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029C418F4D70, 16 bytes long.
 Data: <@_ A&#156;           > 40 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C418F36F0, 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 0x0000029C418F4EB0, 16 bytes long.
 Data: <&#232; &#142;A&#156;           > E8 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029C418F13D0, 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 0x0000029C418F5130, 16 bytes long.
 Data: <&#192; &#142;A&#156;           > C0 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C418F51D0, 16 bytes long.
 Data: <  &#142;A&#156;           > 98 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029C418F50E0, 16 bytes long.
 Data: <p &#142;A&#156;           > 70 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029C418F4E60, 16 bytes long.
 Data: <H &#142;A&#156;           > 48 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C418F5310, 16 bytes long.
 Data: <  &#142;A&#156;           > 20 07 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029C418F4FA0, 16 bytes long.
 Data: <&#248; &#142;A&#156;           > F8 06 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029C418F05F0, 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 0x0000029C418F5630, 16 bytes long.
 Data: <&#208; &#142;A&#156;           > D0 06 8E 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029C418E06D0, 320 bytes long.
 Data: <0V A&#156;   &#240;  A&#156;   > 30 56 8F 41 9C 02 00 00 F0 05 8F 41 9C 02 00 00 
{276} normal block at 0x0000029C418F5450, 16 bytes long.
 Data: < _ A&#156;           > 20 5F 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029C418F5BD0, 16 bytes long.
 Data: <&#248;^ A&#156;           > F8 5E 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C418F0E30, 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 0x0000029C418F4E10, 16 bytes long.
 Data: <&#208;^ A&#156;           > D0 5E 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029C418F1370, 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 0x0000029C418F5090, 16 bytes long.
 Data: < ^ A&#156;           > 18 5E 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029C418F4F50, 16 bytes long.
 Data: <&#240;] A&#156;           > F0 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C418F5B80, 16 bytes long.
 Data: <&#200;] A&#156;           > C8 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029C418F58B0, 16 bytes long.
 Data: <&#160;] A&#156;           > A0 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C418F5590, 16 bytes long.
 Data: <x] A&#156;           > 78 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C418F56D0, 16 bytes long.
 Data: <P] A&#156;           > 50 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C418F4D20, 16 bytes long.
 Data: <&#208;0 A&#156;           > D0 30 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029C418F30D0, 40 bytes long.
 Data: < M A&#156;   p~_C&#156;   > 20 4D 8F 41 9C 02 00 00 70 7E 5F 43 9C 02 00 00 
{262} normal block at 0x0000029C418F5B30, 16 bytes long.
 Data: <0] A&#156;           > 30 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C418F4DC0, 16 bytes long.
 Data: < ] A&#156;           > 08 5D 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C418F0830, 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 0x0000029C418F57C0, 16 bytes long.
 Data: <&#224;\ A&#156;           > E0 5C 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C418F5CE0, 992 bytes long.
 Data: <&#192;W A&#156;   0  A&#156;   > C0 57 8F 41 9C 02 00 00 30 08 8F 41 9C 02 00 00 
{94} normal block at 0x0000029C418F11F0, 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 0x0000029C418ED610, 16 bytes long.
 Data: <p3 A&#156;           > 70 33 8F 41 9C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029C418F3370, 40 bytes long.
 Data: < &#214;&#142;A&#156;   &#240;  A&#156;   > 10 D6 8E 41 9C 02 00 00 F0 11 8F 41 9C 02 00 00 
{71} normal block at 0x0000029C418ED1B0, 16 bytes long.
 Data: < &#234;&#182;G&#246;           > 80 EA B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029C418ED660, 16 bytes long.
 Data: <@&#233;&#182;G&#246;           > 40 E9 B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029C418ECDF0, 16 bytes long.
 Data: <&#248;W&#179;G&#246;           > F8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029C418ED3E0, 16 bytes long.
 Data: <&#216;W&#179;G&#246;           > D8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029C418ED430, 16 bytes long.
 Data: <P &#179;G&#246;           > 50 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029C418ECD50, 16 bytes long.
 Data: <0 &#179;G&#246;           > 30 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029C418ECEE0, 16 bytes long.
 Data: <&#224; &#179;G&#246;           > E0 02 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C418EDAC0, 16 bytes long.
 Data: <  &#179;G&#246;           > 10 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C418EDC50, 16 bytes long.
 Data: <p &#179;G&#246;           > 70 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C418ECE40, 16 bytes long.
 Data: < &#192;&#177;G&#246;           > 18 C0 B1 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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