Task 38638535

Name BACE_A24_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND7998_0
Workunit 31586317
Created 30 Apr 2026, 7:22:31 UTC
Sent 30 Apr 2026, 7:22:39 UTC
Report deadline 5 May 2026, 7:22:39 UTC
Received 1 May 2026, 5:03:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 8 hours 0 min 47 sec
CPU time 7 hours 39 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 594.86 MB
Peak swap size 2.21 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:03:25 (1908): wrapper (7.9.26016): starting
15:03:25 (1908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
15:03:27 (1908): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:03:27 (1908): 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\2\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\2\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
23:02:10 (1908): C:/Windows/system32/cmd.exe exited; CPU time 27569.484375
23:02:10 (1908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 314860615 bytes.
Dumping objects ->
{3835452} normal block at 0x0000015A21B3A130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000015A21B39FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x0000015A21B39F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x0000015A21B3A4A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000015A21B3A3F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x0000015A23AA9E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x0000015A21B27090, 235 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) : {3835362} normal block at 0x0000015A21B312B0, 8 bytes long.
 Data: <  &#207;!Z   > 00 00 CF 21 5A 01 00 00 
{3834647} normal block at 0x0000015A21B23650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000015A21B30AB0, 8 bytes long.
 Data: < &#228;&#171;#Z   > 90 E4 AB 23 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000015A21B29D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015A21B131F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000015A21B3DB80, 16 bytes long.
 Data: <&#216;&#155;&#178;!Z           > D8 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015A21B3D040, 16 bytes long.
 Data: <&#176;&#155;&#178;!Z           > B0 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015A21B223C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000015A21B3E5A0, 16 bytes long.
 Data: < &#155;&#178;!Z           > 88 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015A21B3D1F0, 16 bytes long.
 Data: <`&#155;&#178;!Z           > 60 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015A21B3E000, 16 bytes long.
 Data: <8&#155;&#178;!Z           > 38 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015A21B3D550, 16 bytes long.
 Data: < &#155;&#178;!Z           > 10 9B B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015A21B3A080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000015A21B3DAF0, 16 bytes long.
 Data: < &#203;&#178;!Z           > 08 CB B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015A21B22500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000015A21B3CFB0, 16 bytes long.
 Data: <&#224;&#202;&#178;!Z           > E0 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A21B3D4C0, 16 bytes long.
 Data: <&#184;&#202;&#178;!Z           > B8 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015A21B3E090, 16 bytes long.
 Data: < &#202;&#178;!Z           > 90 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015A21B3CF20, 16 bytes long.
 Data: <h&#202;&#178;!Z           > 68 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015A21B3E2D0, 16 bytes long.
 Data: <@&#202;&#178;!Z           > 40 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015A21B3CD70, 16 bytes long.
 Data: < &#202;&#178;!Z           > 18 CA B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015A21B22F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000015A21B3CCE0, 16 bytes long.
 Data: <&#240;&#201;&#178;!Z           > F0 C9 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015A21B2C9F0, 320 bytes long.
 Data: <&#224;&#204;&#179;!Z    /&#178;!Z   > E0 CC B3 21 5A 01 00 00 00 2F B2 21 5A 01 00 00 
{269} normal block at 0x0000015A21B3D3A0, 16 bytes long.
 Data: <&#240;&#154;&#178;!Z           > F0 9A B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015A21B3D790, 16 bytes long.
 Data: <&#200;&#154;&#178;!Z           > C8 9A B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015A21B22C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000015A21B3D700, 16 bytes long.
 Data: <&#160;&#154;&#178;!Z           > A0 9A B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015A21B22A00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000015A21B3D9D0, 16 bytes long.
 Data: <&#232; &#178;!Z           > E8 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015A21B3D940, 16 bytes long.
 Data: <&#192; &#178;!Z           > C0 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015A21B3DF70, 16 bytes long.
 Data: <  &#178;!Z           > 98 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015A21B3D8B0, 16 bytes long.
 Data: <p &#178;!Z           > 70 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015A21B3CE00, 16 bytes long.
 Data: <H &#178;!Z           > 48 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015A21B3CC50, 16 bytes long.
 Data: <  &#178;!Z           > 20 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015A21B3D430, 16 bytes long.
 Data: <@0&#178;!Z           > 40 30 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015A21B23040, 40 bytes long.
 Data: <0&#212;&#179;!Z    &#158;&#170;#Z   > 30 D4 B3 21 5A 01 00 00 20 9E AA 23 5A 01 00 00 
{255} normal block at 0x0000015A21B3CB30, 16 bytes long.
 Data: <  &#178;!Z           > 00 99 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015A21B3E240, 16 bytes long.
 Data: <&#216; &#178;!Z           > D8 98 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015A21B22E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000015A21B3CA10, 16 bytes long.
 Data: <&#176; &#178;!Z           > B0 98 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000015A21B298B0, 992 bytes long.
 Data: < &#202;&#179;!Z   `.&#178;!Z   > 10 CA B3 21 5A 01 00 00 60 2E B2 21 5A 01 00 00 
{87} normal block at 0x0000015A21B225A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000015A21B25920, 16 bytes long.
 Data: < '&#178;!Z           > 80 27 B2 21 5A 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000015A21B22780, 40 bytes long.
 Data: < Y&#178;!Z   &#160;%&#178;!Z   > 20 59 B2 21 5A 01 00 00 A0 25 B2 21 5A 01 00 00 
{64} normal block at 0x0000015A21B26580, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015A21B263D0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015A21B264F0, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015A21B26730, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015A21B26220, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015A21B26100, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015A21B26070, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015A21B26460, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015A21B25EC0, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015A21B26340, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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