Task 38610927

Name p38_A22_A16_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND5726_0
Workunit 31563738
Created 15 Apr 2026, 14:18:26 UTC
Sent 15 Apr 2026, 14:18:38 UTC
Report deadline 20 Apr 2026, 14:18:38 UTC
Received 16 Apr 2026, 23:45:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609770
Run time 5 hours 3 min 35 sec
CPU time 4 hours 36 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,849.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.58 MB
Peak swap size 6.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:31:51 (7848): wrapper (7.9.26016): starting
14:31:51 (7848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
14:31:53 (7848): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:53 (7848): 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
19:45:06 (7848): C:/Windows/system32/cmd.exe exited; CPU time 16596.218750
19:45:06 (7848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 257060925 bytes.
Dumping objects ->
{3835245} normal block at 0x000001A4C57AF460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001A4C3CD5280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001A4C3CD4F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000001A4C3CD4FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001A4C3CD50C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000001A4C5825AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001A4C5885050, 195 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) : {3835156} normal block at 0x000001A4C3CCD860, 8 bytes long.
 Data: <  &#253;&#195;&#164;   > 00 00 FD C3 A4 01 00 00 
{3834556} normal block at 0x000001A4C5884450, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A4C3CCD310, 8 bytes long.
 Data: < &#216;&#203;&#195;&#164;   > 10 D8 CB C3 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A4C3CC14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A4C3CC2180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A4C3CD6040, 16 bytes long.
 Data: <8h&#205;&#195;&#164;           > 38 68 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A4C3CD5FF0, 16 bytes long.
 Data: < h&#205;&#195;&#164;           > 10 68 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A4C3CD0D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A4C3CD5F00, 16 bytes long.
 Data: <&#232;g&#205;&#195;&#164;           > E8 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A4C3CD5EB0, 16 bytes long.
 Data: <&#192;g&#205;&#195;&#164;           > C0 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4C3CD59B0, 16 bytes long.
 Data: < g&#205;&#195;&#164;           > 98 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4C3CD5820, 16 bytes long.
 Data: <pg&#205;&#195;&#164;           > 70 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4C3CD53D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A4C3CD5E60, 16 bytes long.
 Data: <X &#204;&#195;&#164;           > 58 08 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A4C3CD19F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A4C3CD5960, 16 bytes long.
 Data: <0 &#204;&#195;&#164;           > 30 08 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A4C3CD5E10, 16 bytes long.
 Data: <  &#204;&#195;&#164;           > 08 08 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A4C3CD5DC0, 16 bytes long.
 Data: <&#224; &#204;&#195;&#164;           > E0 07 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4C3CD5B40, 16 bytes long.
 Data: <&#184; &#204;&#195;&#164;           > B8 07 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4C3CD5AA0, 16 bytes long.
 Data: <  &#204;&#195;&#164;           > 90 07 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4C3CD5780, 16 bytes long.
 Data: <h &#204;&#195;&#164;           > 68 07 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4C3CD0F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A4C3CD60E0, 16 bytes long.
 Data: <@ &#204;&#195;&#164;           > 40 07 CC C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A4C3CC0740, 320 bytes long.
 Data: <&#224;`&#205;&#195;&#164;   p &#205;&#195;&#164;   > E0 60 CD C3 A4 01 00 00 70 0F CD C3 A4 01 00 00 
{276} normal block at 0x000001A4C3CD55A0, 16 bytes long.
 Data: <Pg&#205;&#195;&#164;           > 50 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A4C3CD5CD0, 16 bytes long.
 Data: <(g&#205;&#195;&#164;           > 28 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A4C3CD1450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A4C3CD5C80, 16 bytes long.
 Data: < g&#205;&#195;&#164;           > 00 67 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A4C3CD0F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A4C3CD5AF0, 16 bytes long.
 Data: <Hf&#205;&#195;&#164;           > 48 66 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A4C3CD5A50, 16 bytes long.
 Data: < f&#205;&#195;&#164;           > 20 66 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A4C3CD5A00, 16 bytes long.
 Data: <&#248;e&#205;&#195;&#164;           > F8 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4C3CD5730, 16 bytes long.
 Data: <&#208;e&#205;&#195;&#164;           > D0 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4C3CD57D0, 16 bytes long.
 Data: <&#168;e&#205;&#195;&#164;           > A8 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4C3CD6090, 16 bytes long.
 Data: < e&#205;&#195;&#164;           > 80 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A4C3CD5C30, 16 bytes long.
 Data: <PP&#205;&#195;&#164;           > 50 50 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A4C3CD5050, 40 bytes long.
 Data: <0\&#205;&#195;&#164;   &#192;Z&#130;&#197;&#164;   > 30 5C CD C3 A4 01 00 00 C0 5A 82 C5 A4 01 00 00 
{262} normal block at 0x000001A4C3CD5BE0, 16 bytes long.
 Data: <`e&#205;&#195;&#164;           > 60 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A4C3CD5640, 16 bytes long.
 Data: <8e&#205;&#195;&#164;           > 38 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A4C3CD1390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A4C3CD5FA0, 16 bytes long.
 Data: < e&#205;&#195;&#164;           > 10 65 CD C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A4C3CD6510, 992 bytes long.
 Data: <&#160;_&#205;&#195;&#164;     &#205;&#195;&#164;   > A0 5F CD C3 A4 01 00 00 90 13 CD C3 A4 01 00 00 
{94} normal block at 0x000001A4C3CD0E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A4C3CCDC20, 16 bytes long.
 Data: < &#229;&#203;&#195;&#164;           > 90 E5 CB C3 A4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A4C3CBE590, 40 bytes long.
 Data: < &#220;&#204;&#195;&#164;   P &#205;&#195;&#164;   > 20 DC CC C3 A4 01 00 00 50 0E CD C3 A4 01 00 00 
{71} normal block at 0x000001A4C3CCDE00, 16 bytes long.
 Data: < &#234;&#181;&#243;&#247;           > 80 EA B5 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A4C3CCDA40, 16 bytes long.
 Data: <@&#233;&#181;&#243;&#247;           > 40 E9 B5 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A4C3CCD6D0, 16 bytes long.
 Data: <&#248;W&#178;&#243;&#247;           > F8 57 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A4C3CCD4A0, 16 bytes long.
 Data: <&#216;W&#178;&#243;&#247;           > D8 57 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A4C3CCE120, 16 bytes long.
 Data: <P &#178;&#243;&#247;           > 50 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A4C3CCE080, 16 bytes long.
 Data: <0 &#178;&#243;&#247;           > 30 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A4C3CCDAE0, 16 bytes long.
 Data: <&#224; &#178;&#243;&#247;           > E0 02 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A4C3CCD400, 16 bytes long.
 Data: <  &#178;&#243;&#247;           > 10 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A4C3CCD450, 16 bytes long.
 Data: <p &#178;&#243;&#247;           > 70 04 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A4C3CCD720, 16 bytes long.
 Data: < &#192;&#176;&#243;&#247;           > 18 C0 B0 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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