Task 38623363

Name p38_2_A04_A29_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND8223_0
Workunit 31573989
Created 21 Apr 2026, 11:16:53 UTC
Sent 21 Apr 2026, 11:16:59 UTC
Report deadline 26 Apr 2026, 11:16:59 UTC
Received 21 Apr 2026, 15:48:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 4 hours 31 min 20 sec
CPU time 4 hours 35 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.93 MB
Peak swap size 12.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:17:44 (4000): wrapper (7.9.26016): starting
07:17:44 (4000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
07:17:45 (4000): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:17:45 (4000): 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\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:\ProgramData\BOINC\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
11:47:46 (4000): C:/Windows/system32/cmd.exe exited; CPU time 16507.734375
11:47:46 (4000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 316972105 bytes.
Dumping objects ->
{3835580} normal block at 0x000001F4102EDB40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001F4102EE710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001F40E436150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001F40E4360E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001F40E4363F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001F4103352C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001F410350350, 102 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) : {3835491} normal block at 0x000001F40E42E9F0, 8 bytes long.
 Data: <  &#149; &#244;   > 00 00 95 0E F4 01 00 00 
{3834701} normal block at 0x000001F4103502A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F40E42E9A0, 8 bytes long.
 Data: < &#191;E &#244;   > 20 BF 45 0E F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F40E422520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F40E423C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F40E437250, 16 bytes long.
 Data: <&#216;{C &#244;           > D8 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F40E436F30, 16 bytes long.
 Data: <&#176;{C &#244;           > B0 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F40E432320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F40E437200, 16 bytes long.
 Data: < {C &#244;           > 88 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F40E437610, 16 bytes long.
 Data: <`{C &#244;           > 60 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F40E4375C0, 16 bytes long.
 Data: <8{C &#244;           > 38 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F40E436940, 16 bytes long.
 Data: < {C &#244;           > 10 7B 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F40E4364D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F40E437570, 16 bytes long.
 Data: <&#232; B &#244;           > E8 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F40E432140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F40E436EE0, 16 bytes long.
 Data: <&#192; B &#244;           > C0 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F40E437480, 16 bytes long.
 Data: <  B &#244;           > 98 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F40E4368F0, 16 bytes long.
 Data: <p B &#244;           > 70 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F40E437520, 16 bytes long.
 Data: <H B &#244;           > 48 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F40E436E90, 16 bytes long.
 Data: <  B &#244;           > 20 1E 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F40E4371B0, 16 bytes long.
 Data: <&#248; B &#244;           > F8 1D 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F40E4320E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F40E436DF0, 16 bytes long.
 Data: <&#208; B &#244;           > D0 1D 42 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F40E421DD0, 320 bytes long.
 Data: <&#240;mC &#244;   &#224; C &#244;   > F0 6D 43 0E F4 01 00 00 E0 20 43 0E F4 01 00 00 
{273} normal block at 0x000001F40E436DA0, 16 bytes long.
 Data: <&#240;zC &#244;           > F0 7A 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F40E437840, 16 bytes long.
 Data: <&#200;zC &#244;           > C8 7A 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F40E4325C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F40E437700, 16 bytes long.
 Data: <&#160;zC &#244;           > A0 7A 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F40E432FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F40E4370C0, 16 bytes long.
 Data: <&#232;yC &#244;           > E8 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F40E4376B0, 16 bytes long.
 Data: <&#192;yC &#244;           > C0 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F40E436D50, 16 bytes long.
 Data: < yC &#244;           > 98 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F40E436E40, 16 bytes long.
 Data: <pyC &#244;           > 70 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F40E436D00, 16 bytes long.
 Data: <HyC &#244;           > 48 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F40E436A80, 16 bytes long.
 Data: < yC &#244;           > 20 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F40E436F80, 16 bytes long.
 Data: <pgC &#244;           > 70 67 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F40E436770, 40 bytes long.
 Data: < oC &#244;   &#192;R3 &#244;   > 80 6F 43 0E F4 01 00 00 C0 52 33 10 F4 01 00 00 
{259} normal block at 0x000001F40E437660, 16 bytes long.
 Data: < yC &#244;           > 00 79 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F40E436C60, 16 bytes long.
 Data: <&#216;xC &#244;           > D8 78 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F40E432D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F40E4377F0, 16 bytes long.
 Data: <&#176;xC &#244;           > B0 78 43 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F40E4378B0, 992 bytes long.
 Data: <&#240;wC &#244;   @-C &#244;   > F0 77 43 0E F4 01 00 00 40 2D 43 0E F4 01 00 00 
{91} normal block at 0x000001F40E4322C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F40E42EB30, 16 bytes long.
 Data: <0&#252;A &#244;           > 30 FC 41 0E F4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F40E41FC30, 40 bytes long.
 Data: <0&#235;B &#244;   &#192;"C &#244;   > 30 EB 42 0E F4 01 00 00 C0 22 43 0E F4 01 00 00 
{68} normal block at 0x000001F40E42F2B0, 16 bytes long.
 Data: < &#234;&#220;q&#246;           > 80 EA DC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F40E42E900, 16 bytes long.
 Data: <@&#233;&#220;q&#246;           > 40 E9 DC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F40E42F5D0, 16 bytes long.
 Data: <&#248;W&#217;q&#246;           > F8 57 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F40E42EFE0, 16 bytes long.
 Data: <&#216;W&#217;q&#246;           > D8 57 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F40E42F1C0, 16 bytes long.
 Data: <P &#217;q&#246;           > 50 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F40E42F3A0, 16 bytes long.
 Data: <0 &#217;q&#246;           > 30 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F40E42E860, 16 bytes long.
 Data: <&#224; &#217;q&#246;           > E0 02 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F40E42F260, 16 bytes long.
 Data: <  &#217;q&#246;           > 10 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F40E42E810, 16 bytes long.
 Data: <p &#217;q&#246;           > 70 04 D9 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F40E42E7C0, 16 bytes long.
 Data: < &#192;&#215;q&#246;           > 18 C0 D7 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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