Task 38643616

Name BACE_A26_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND8303_0
Workunit 31589825
Created 7 May 2026, 16:25:07 UTC
Sent 7 May 2026, 16:25:10 UTC
Report deadline 12 May 2026, 16:25:10 UTC
Received 7 May 2026, 21:01:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 4 hours 33 min 5 sec
CPU time 4 hours 19 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,563.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.80 MB
Peak swap size 12.80 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:28:15 (24084): wrapper (7.9.26016): starting
10:28:15 (24084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A30_0.pdb
QB_A26_A30_0.xml
QB_A26_A30.inpcrd
QB_A26_A30_input.yaml
QB_A26_A30.pdb
QB_A26_A30.prmtop
QB_A26_A30_sys.xml
run.bat
run.sh
10:28:16 (24084): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:16 (24084): 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\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:\ProgramData\BOINC\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
15:00:38 (24084): C:/Windows/system32/cmd.exe exited; CPU time 15593.093750
15:00:38 (24084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 301059247 bytes.
Dumping objects ->
{3835871} normal block at 0x000001C2578D25A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001C257884B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001C257884A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001C2578849C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001C257884F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001C2596D3DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001C2578AA520, 120 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) : {3835782} normal block at 0x000001C25787AF30, 8 bytes long.
 Data: <  &#133;W&#194;   > 00 00 85 57 C2 01 00 00 
{3834849} normal block at 0x000001C2578A9DA0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001C25787ADA0, 8 bytes long.
 Data: <   W&#194;   > 80 0C 8D 57 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C257881510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C2578776E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001C257885EA0, 16 bytes long.
 Data: <&#216;g W&#194;           > D8 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C257886120, 16 bytes long.
 Data: <&#176;g W&#194;           > B0 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C25787F9E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001C2578863A0, 16 bytes long.
 Data: < g W&#194;           > 88 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C257885E50, 16 bytes long.
 Data: <`g W&#194;           > 60 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C2578860D0, 16 bytes long.
 Data: <8g W&#194;           > 38 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C257885CC0, 16 bytes long.
 Data: < g W&#194;           > 10 67 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C257884CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001C257885680, 16 bytes long.
 Data: <H&#235;&#134;W&#194;           > 48 EB 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C25787FC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001C257885EF0, 16 bytes long.
 Data: < &#235;&#134;W&#194;           > 20 EB 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C257885C70, 16 bytes long.
 Data: <&#248;&#234;&#134;W&#194;           > F8 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2578856D0, 16 bytes long.
 Data: <&#208;&#234;&#134;W&#194;           > D0 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C257885D60, 16 bytes long.
 Data: <&#168;&#234;&#134;W&#194;           > A8 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C257886300, 16 bytes long.
 Data: < &#234;&#134;W&#194;           > 80 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C257885DB0, 16 bytes long.
 Data: <X&#234;&#134;W&#194;           > 58 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C25787FBC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001C257886080, 16 bytes long.
 Data: <0&#234;&#134;W&#194;           > 30 EA 86 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C25786EA30, 320 bytes long.
 Data: < ` W&#194;   &#192;&#251;&#135;W&#194;   > 80 60 88 57 C2 01 00 00 C0 FB 87 57 C2 01 00 00 
{281} normal block at 0x000001C257885BD0, 16 bytes long.
 Data: <&#240;f W&#194;           > F0 66 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C257886350, 16 bytes long.
 Data: <&#200;f W&#194;           > C8 66 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C25787EDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001C257885720, 16 bytes long.
 Data: <&#160;f W&#194;           > A0 66 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C25787ED80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001C257885B80, 16 bytes long.
 Data: <&#232;e W&#194;           > E8 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2578861C0, 16 bytes long.
 Data: <&#192;e W&#194;           > C0 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C257885900, 16 bytes long.
 Data: < e W&#194;           > 98 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C257886260, 16 bytes long.
 Data: <pe W&#194;           > 70 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C257885B30, 16 bytes long.
 Data: <He W&#194;           > 48 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C257885630, 16 bytes long.
 Data: < e W&#194;           > 20 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C257885C20, 16 bytes long.
 Data: <pO W&#194;           > 70 4F 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C257884F70, 40 bytes long.
 Data: < \ W&#194;   &#192;=mY&#194;   > 20 5C 88 57 C2 01 00 00 C0 3D 6D 59 C2 01 00 00 
{267} normal block at 0x000001C2578858B0, 16 bytes long.
 Data: < e W&#194;           > 00 65 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C257885770, 16 bytes long.
 Data: <&#216;d W&#194;           > D8 64 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C25787F020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001C257885AE0, 16 bytes long.
 Data: <&#176;d W&#194;           > B0 64 88 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C2578864B0, 992 bytes long.
 Data: <&#224;Z W&#194;    &#240;&#135;W&#194;   > E0 5A 88 57 C2 01 00 00 20 F0 87 57 C2 01 00 00 
{99} normal block at 0x000001C25787F560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001C25787B7A0, 16 bytes long.
 Data: <p &#135;W&#194;           > 70 05 87 57 C2 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C257870570, 40 bytes long.
 Data: <&#160;&#183;&#135;W&#194;   `&#245;&#135;W&#194;   > A0 B7 87 57 C2 01 00 00 60 F5 87 57 C2 01 00 00 
{76} normal block at 0x000001C25787B160, 16 bytes long.
 Data: < &#234;&#161;&#220;&#246;           > 80 EA A1 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C25787B2A0, 16 bytes long.
 Data: <@&#233;&#161;&#220;&#246;           > 40 E9 A1 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C25787B430, 16 bytes long.
 Data: <&#248;W&#158;&#220;&#246;           > F8 57 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C25787B570, 16 bytes long.
 Data: <&#216;W&#158;&#220;&#246;           > D8 57 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C25787BBB0, 16 bytes long.
 Data: <P &#158;&#220;&#246;           > 50 04 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C25787B0C0, 16 bytes long.
 Data: <0 &#158;&#220;&#246;           > 30 04 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C25787B4D0, 16 bytes long.
 Data: <&#224; &#158;&#220;&#246;           > E0 02 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C25787B610, 16 bytes long.
 Data: <  &#158;&#220;&#246;           > 10 04 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C25787B340, 16 bytes long.
 Data: <p &#158;&#220;&#246;           > 70 04 9E DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C25787B250, 16 bytes long.
 Data: < &#192;&#156;&#220;&#246;           > 18 C0 9C DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra