Task 38645049

Name BACE_A07_A34_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND4342_1
Workunit 31589431
Created 12 May 2026, 2:26:13 UTC
Sent 12 May 2026, 2:26:19 UTC
Report deadline 17 May 2026, 2:26:19 UTC
Received 12 May 2026, 5:48:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637431
Run time 3 hours 21 min 1 sec
CPU time 3 hours 21 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,453.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.14 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:27:24 (54180): wrapper (7.9.26016): starting
10:27:24 (54180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A34_0.pdb
QB_A07_A34_0.xml
QB_A07_A34.inpcrd
QB_A07_A34_input.yaml
QB_A07_A34.pdb
QB_A07_A34.prmtop
QB_A07_A34_sys.xml
run.bat
run.sh
10:27:25 (54180): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:27:25 (54180): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'C:\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 'C:\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
13:47:38 (54180): C:/Windows/system32/cmd.exe exited; CPU time 12060.468750
13:47:38 (54180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 384547620 bytes.
Dumping objects ->
{3835589} normal block at 0x000001F58D681640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x000001F58D680BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000001F58D680A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835556} normal block at 0x000001F58D681170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001F58D6815D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835514} normal block at 0x000001F58D77E3F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001F58D7937D0, 85 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) : {3835500} normal block at 0x000001F58B6A0780, 8 bytes long.
 Data: <        > 00 00 B9 8B F5 01 00 00 
{3834826} normal block at 0x000001F58D792510, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834167} normal block at 0x000001F58B6A0550, 8 bytes long.
 Data: <@9i     > 40 39 69 8B F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {339} normal block at 0x000001F58B696240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000001F58B697940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{323} normal block at 0x000001F58B6ACC20, 16 bytes long.
 Data: <  j             > 98 8B 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x000001F58B6ACB80, 16 bytes long.
 Data: <p j             > 70 8B 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001F58B6A4F60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{320} normal block at 0x000001F58B6ACA90, 16 bytes long.
 Data: <H j             > 48 8B 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001F58B6AC1D0, 16 bytes long.
 Data: <  j             > 20 8B 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001F58B6AC7C0, 16 bytes long.
 Data: <  j             > F8 8A 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001F58B6ACEF0, 16 bytes long.
 Data: <  j             > D0 8A 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000001F58B6A9290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{315} normal block at 0x000001F58B6ACB30, 16 bytes long.
 Data: <  j             > A8 8D 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001F58B6A50E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{313} normal block at 0x000001F58B6AC810, 16 bytes long.
 Data: <  j             > 80 8D 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001F58B6AC0E0, 16 bytes long.
 Data: <X j             > 58 8D 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001F58B6AC680, 16 bytes long.
 Data: <0 j             > 30 8D 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001F58B6AC630, 16 bytes long.
 Data: <  j             > 08 8D 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001F58B6AC400, 16 bytes long.
 Data: <  j             > E0 8C 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001F58B6AC770, 16 bytes long.
 Data: <  j             > B8 8C 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001F58B6A5A40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{305} normal block at 0x000001F58B6AC950, 16 bytes long.
 Data: <  j             > 90 8C 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F58B6A8C90, 320 bytes long.
 Data: <P j     @Zj     > 50 C9 6A 8B F5 01 00 00 40 5A 6A 8B F5 01 00 00 
{303} normal block at 0x000001F58B6AC590, 16 bytes long.
 Data: <  j             > B0 8A 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F58B6AC310, 16 bytes long.
 Data: <  j             > 88 8A 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F58B6A54A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{300} normal block at 0x000001F58B6ACDB0, 16 bytes long.
 Data: <` j             > 60 8A 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F58B6A5080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{298} normal block at 0x000001F58B6AC180, 16 bytes long.
 Data: <  j             > A8 89 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F58B6AC3B0, 16 bytes long.
 Data: <  j             > 80 89 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F58B6AC360, 16 bytes long.
 Data: <X j             > 58 89 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F58B6AC900, 16 bytes long.
 Data: <0 j             > 30 89 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F58B6AC130, 16 bytes long.
 Data: <  j             > 08 89 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F58B6AC720, 16 bytes long.
 Data: <  j             > E0 88 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F58B6AC2C0, 16 bytes long.
 Data: <  j             > 20 92 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F58B6A9220, 40 bytes long.
 Data: <  j       w     > C0 C2 6A 8B F5 01 00 00 F0 E3 77 8D F5 01 00 00 
{289} normal block at 0x000001F58B6AC860, 16 bytes long.
 Data: <  j             > C0 88 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F58B6ACE50, 16 bytes long.
 Data: <  j             > 98 88 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F58B6A5020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{286} normal block at 0x000001F58B6ACC70, 16 bytes long.
 Data: <p j             > 70 88 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F58B6A8870, 992 bytes long.
 Data: <p j      Pj     > 70 CC 6A 8B F5 01 00 00 20 50 6A 8B F5 01 00 00 
{121} normal block at 0x000001F58B6A4F00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{120} normal block at 0x000001F58B6A0320, 16 bytes long.
 Data: <  j             > D0 90 6A 8B F5 01 00 00 00 00 00 00 00 00 00 00 
{119} normal block at 0x000001F58B6A90D0, 40 bytes long.
 Data: <  j      Oj     > 20 03 6A 8B F5 01 00 00 00 4F 6A 8B F5 01 00 00 
{96} normal block at 0x000001F58B6A0AA0, 16 bytes long.
 Data: <                > 80 EA CD DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F58B6A0460, 16 bytes long.
 Data: <@               > 40 E9 CD DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F58B6A0230, 16 bytes long.
 Data: < W              > F8 57 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F58B6A0FA0, 16 bytes long.
 Data: < W              > D8 57 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F58B6A0D70, 16 bytes long.
 Data: <P               > 50 04 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F58B6A08C0, 16 bytes long.
 Data: <0               > 30 04 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F58B6A0CD0, 16 bytes long.
 Data: <                > E0 02 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F58B6A0730, 16 bytes long.
 Data: <                > 10 04 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F58B6A0F00, 16 bytes long.
 Data: <p               > 70 04 CA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F58B6A0870, 16 bytes long.
 Data: <                > 18 C0 C8 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra