Task 38644042

Name BACE_A04_A35_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND2208_0
Workunit 31589922
Created 8 May 2026, 1:56:41 UTC
Sent 8 May 2026, 1:56:48 UTC
Report deadline 13 May 2026, 1:56:48 UTC
Received 8 May 2026, 16:37:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 2 hours 59 min 28 sec
CPU time 2 hours 59 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.83 MB
Peak swap size 12.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:37:11 (15316): wrapper (7.9.26016): starting
08:37:11 (15316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
08:37:12 (15316): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:37:12 (15316): 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\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
11:28:51 (15316): C:/Windows/system32/cmd.exe exited; CPU time 10768.109375
11:28:51 (15316): 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: 117433371 bytes.
Dumping objects ->
{3835567} normal block at 0x0000028887211D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000028887211E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000028887211BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000028887211E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000288872117E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000028887307550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000002888721EE00, 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) : {3835478} normal block at 0x000002888557D940, 8 bytes long.
 Data: <  U&#133;    > 00 00 55 85 88 02 00 00 
{3834701} normal block at 0x000002888565ED70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002888557CD60, 8 bytes long.
 Data: < &#213;V&#133;    > 20 D5 56 85 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000028885570F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028885571A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000288855852F0, 16 bytes long.
 Data: <&#248;YX&#133;            > F8 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028885585070, 16 bytes long.
 Data: <&#208;YX&#133;            > D0 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028885580210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000288855848A0, 16 bytes long.
 Data: <&#168;YX&#133;            > A8 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028885585430, 16 bytes long.
 Data: < YX&#133;            > 80 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028885584AD0, 16 bytes long.
 Data: <XYX&#133;            > 58 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028885584850, 16 bytes long.
 Data: <0YX&#133;            > 30 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002888556C490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000028885584B20, 16 bytes long.
 Data: <&#168;&#254;W&#133;            > A8 FE 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000288855809F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000028885585020, 16 bytes long.
 Data: < &#254;W&#133;            > 80 FE 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028885584760, 16 bytes long.
 Data: <X&#254;W&#133;            > 58 FE 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000288855852A0, 16 bytes long.
 Data: <0&#254;W&#133;            > 30 FE 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028885584C10, 16 bytes long.
 Data: < &#254;W&#133;            > 08 FE 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028885585250, 16 bytes long.
 Data: <&#224;&#253;W&#133;            > E0 FD 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028885585660, 16 bytes long.
 Data: <&#184;&#253;W&#133;            > B8 FD 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000288855801B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000028885584FD0, 16 bytes long.
 Data: < &#253;W&#133;            > 90 FD 57 85 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002888557FD90, 320 bytes long.
 Data: <&#208;OX&#133;    &#176; X&#133;    > D0 4F 58 85 88 02 00 00 B0 01 58 85 88 02 00 00 
{272} normal block at 0x0000028885584990, 16 bytes long.
 Data: < YX&#133;            > 10 59 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000288855847B0, 16 bytes long.
 Data: <&#232;XX&#133;            > E8 58 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028885580DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000028885585610, 16 bytes long.
 Data: <&#192;XX&#133;            > C0 58 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028885580150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000028885585200, 16 bytes long.
 Data: < XX&#133;            > 08 58 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028885584940, 16 bytes long.
 Data: <&#224;WX&#133;            > E0 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000288855848F0, 16 bytes long.
 Data: <&#184;WX&#133;            > B8 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028885585480, 16 bytes long.
 Data: < WX&#133;            > 90 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028885585160, 16 bytes long.
 Data: <hWX&#133;            > 68 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028885584800, 16 bytes long.
 Data: <@WX&#133;            > 40 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028885584F80, 16 bytes long.
 Data: < &#208;V&#133;            > 80 D0 56 85 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002888556D080, 40 bytes long.
 Data: < OX&#133;    Pu0&#135;    > 80 4F 58 85 88 02 00 00 50 75 30 87 88 02 00 00 
{258} normal block at 0x0000028885585520, 16 bytes long.
 Data: < WX&#133;            > 20 57 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028885584E40, 16 bytes long.
 Data: <&#248;VX&#133;            > F8 56 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028885580E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000028885584C60, 16 bytes long.
 Data: <&#208;VX&#133;            > D0 56 58 85 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000288855856D0, 992 bytes long.
 Data: <`LX&#133;      X&#133;    > 60 4C 58 85 88 02 00 00 10 0E 58 85 88 02 00 00 
{90} normal block at 0x00000288855800F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002888557CFE0, 16 bytes long.
 Data: <P&#218;V&#133;            > 50 DA 56 85 88 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002888556DA50, 40 bytes long.
 Data: <&#224;&#207;W&#133;    &#240; X&#133;    > E0 CF 57 85 88 02 00 00 F0 00 58 85 88 02 00 00 
{67} normal block at 0x000002888557D710, 16 bytes long.
 Data: < &#234;&#254;&#230;&#246;           > 80 EA FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002888557D6C0, 16 bytes long.
 Data: <@&#233;&#254;&#230;&#246;           > 40 E9 FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002888557CA90, 16 bytes long.
 Data: <&#248;W&#251;&#230;&#246;           > F8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002888557D170, 16 bytes long.
 Data: <&#216;W&#251;&#230;&#246;           > D8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002888557D0D0, 16 bytes long.
 Data: <P &#251;&#230;&#246;           > 50 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002888557CF90, 16 bytes long.
 Data: <0 &#251;&#230;&#246;           > 30 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002888557D8F0, 16 bytes long.
 Data: <&#224; &#251;&#230;&#246;           > E0 02 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002888557D120, 16 bytes long.
 Data: <  &#251;&#230;&#246;           > 10 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002888557CC70, 16 bytes long.
 Data: <p &#251;&#230;&#246;           > 70 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002888557CEA0, 16 bytes long.
 Data: < &#192;&#249;&#230;&#246;           > 18 C0 F9 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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