Task 38636518

Name BACE_A14_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND6661_0
Workunit 31584754
Created 29 Apr 2026, 6:35:20 UTC
Sent 29 Apr 2026, 6:35:26 UTC
Report deadline 4 May 2026, 6:35:26 UTC
Received 30 Apr 2026, 1:10:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 4 hours 8 min 52 sec
CPU time 4 hours 5 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 630.88 MB
Peak swap size 12.93 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:16:07 (4088): wrapper (7.9.26016): starting
22:16:07 (4088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A13_0.pdb
QB_A14_A13_0.xml
QB_A14_A13.inpcrd
QB_A14_A13_input.yaml
QB_A14_A13.pdb
QB_A14_A13.prmtop
QB_A14_A13_sys.xml
run.bat
run.sh
22:16:08 (4088): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:16:08 (4088): 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:\Boinc\004\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:\Boinc\004\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
03:09:34 (4088): C:/Windows/system32/cmd.exe exited; CPU time 14757.234375
03:09:34 (4088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 554512033 bytes.
Dumping objects ->
{3835645} normal block at 0x0000026101FF4A20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000026103CE1A30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000026103CE09B0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000026103CE14F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000026103CE12B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000026101FF49B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x000002610205A1A0, 140 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) : {3835556} normal block at 0x0000026101FEDD90, 8 bytes long.
 Data: <  &#252; a   > 00 00 FC 01 61 02 00 00 
{3834731} normal block at 0x0000026102059CC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000026101FED980, 8 bytes long.
 Data: <p&#215;&#253; a   > 70 D7 FD 01 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026101FE0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026101FE2160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026101FF61A0, 16 bytes long.
 Data: <xf&#255; a           > 78 66 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026101FF56B0, 16 bytes long.
 Data: <Pf&#255; a           > 50 66 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026101FF0CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026101FF6010, 16 bytes long.
 Data: <(f&#255; a           > 28 66 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026101FF5610, 16 bytes long.
 Data: < f&#255; a           > 00 66 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026101FF5660, 16 bytes long.
 Data: <&#216;e&#255; a           > D8 65 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026101FF5AC0, 16 bytes long.
 Data: <&#176;e&#255; a           > B0 65 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026101FF4D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026101FF55C0, 16 bytes long.
 Data: <&#200;&#242;&#253; a           > C8 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026101FF0E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026101FF5A20, 16 bytes long.
 Data: <&#160;&#242;&#253; a           > A0 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026101FF5B60, 16 bytes long.
 Data: <x&#242;&#253; a           > 78 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026101FF5980, 16 bytes long.
 Data: <P&#242;&#253; a           > 50 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026101FF5930, 16 bytes long.
 Data: <(&#242;&#253; a           > 28 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026101FF5A70, 16 bytes long.
 Data: < &#242;&#253; a           > 00 F2 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026101FF5570, 16 bytes long.
 Data: <&#216;&#241;&#253; a           > D8 F1 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026101FF0C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026101FF6150, 16 bytes long.
 Data: <&#176;&#241;&#253; a           > B0 F1 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026101FDF1B0, 320 bytes long.
 Data: <Pa&#255; a     &#255; a   > 50 61 FF 01 61 02 00 00 80 0C FF 01 61 02 00 00 
{279} normal block at 0x0000026101FF57A0, 16 bytes long.
 Data: < e&#255; a           > 90 65 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026101FF5ED0, 16 bytes long.
 Data: <he&#255; a           > 68 65 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026101FF0EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026101FF5520, 16 bytes long.
 Data: <@e&#255; a           > 40 65 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026101FF1040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026101FF5E80, 16 bytes long.
 Data: < d&#255; a           > 88 64 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026101FF5890, 16 bytes long.
 Data: <`d&#255; a           > 60 64 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026101FF5430, 16 bytes long.
 Data: <8d&#255; a           > 38 64 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026101FF5FC0, 16 bytes long.
 Data: < d&#255; a           > 10 64 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026101FF5BB0, 16 bytes long.
 Data: <&#232;c&#255; a           > E8 63 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026101FF5B10, 16 bytes long.
 Data: <&#192;c&#255; a           > C0 63 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026101FF54D0, 16 bytes long.
 Data: <&#192;L&#255; a           > C0 4C FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026101FF4CC0, 40 bytes long.
 Data: <&#208;T&#255; a   &#176;I&#255; a   > D0 54 FF 01 61 02 00 00 B0 49 FF 01 61 02 00 00 
{265} normal block at 0x0000026101FF62E0, 16 bytes long.
 Data: <&#160;c&#255; a           > A0 63 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026101FF5750, 16 bytes long.
 Data: <xc&#255; a           > 78 63 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026101FF0C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026101FF5E30, 16 bytes long.
 Data: <Pc&#255; a           > 50 63 FF 01 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026101FF6350, 992 bytes long.
 Data: <0^&#255; a     &#255; a   > 30 5E FF 01 61 02 00 00 20 0C FF 01 61 02 00 00 
{97} normal block at 0x0000026101FF1640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026101FED7F0, 16 bytes long.
 Data: <`&#229;&#253; a           > 60 E5 FD 01 61 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026101FDE560, 40 bytes long.
 Data: <&#240;&#215;&#254; a   @ &#255; a   > F0 D7 FE 01 61 02 00 00 40 16 FF 01 61 02 00 00 
{74} normal block at 0x0000026101FED570, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026101FED660, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026101FEDB60, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026101FEDAC0, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026101FED020, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026101FED520, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026101FEDE30, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026101FECF30, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026101FED4D0, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026101FED5C0, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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