Task 38617073

Name p38_2_A04_A15_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND1396_1
Workunit 31568792
Created 18 Apr 2026, 1:27:33 UTC
Sent 18 Apr 2026, 1:27:47 UTC
Report deadline 23 Apr 2026, 1:27:47 UTC
Received 18 Apr 2026, 23:01:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 2 hours 45 min 8 sec
CPU time 2 hours 45 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.20 MB
Peak swap size 6.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:16:45 (33572): wrapper (7.9.26016): starting
16:16:45 (33572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
16:16:46 (33572): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:46 (33572): 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 'D:\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 'D:\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
19:00:57 (33572): C:/Windows/system32/cmd.exe exited; CPU time 9908.671875
19:00:57 (33572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 202138075 bytes.
Dumping objects ->
{3835567} normal block at 0x00000292B7030ED0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000292B7031250, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000292B70311E0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000292B70314F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000292B7031170, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000292B712B880, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x00000292B536DA80, 8 bytes long.
 Data: <   &#181;&#146;   > 00 00 88 B5 92 02 00 00 
{3833969} normal block at 0x00000292B536DB70, 8 bytes long.
 Data: <p&#235;D&#181;&#146;   > 70 EB 44 B5 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000292B5360F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000292B5361CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000292B5375CB0, 16 bytes long.
 Data: < o7&#181;&#146;           > 98 6F 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000292B5376070, 16 bytes long.
 Data: <po7&#181;&#146;           > 70 6F 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000292B5370650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000292B5376890, 16 bytes long.
 Data: <Ho7&#181;&#146;           > 48 6F 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000292B5376570, 16 bytes long.
 Data: < o7&#181;&#146;           > 20 6F 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000292B5375F80, 16 bytes long.
 Data: <&#248;n7&#181;&#146;           > F8 6E 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000292B53764D0, 16 bytes long.
 Data: <&#208;n7&#181;&#146;           > D0 6E 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000292B5371AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000292B5375E90, 16 bytes long.
 Data: <  6&#181;&#146;           > 88 0B 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000292B536FE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000292B5376480, 16 bytes long.
 Data: <` 6&#181;&#146;           > 60 0B 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292B5375F30, 16 bytes long.
 Data: <8 6&#181;&#146;           > 38 0B 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000292B53761B0, 16 bytes long.
 Data: <  6&#181;&#146;           > 10 0B 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000292B5375D00, 16 bytes long.
 Data: <&#232; 6&#181;&#146;           > E8 0A 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000292B5375EE0, 16 bytes long.
 Data: <&#192; 6&#181;&#146;           > C0 0A 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000292B5376020, 16 bytes long.
 Data: <  6&#181;&#146;           > 98 0A 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000292B536FE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000292B5376C00, 16 bytes long.
 Data: <p 6&#181;&#146;           > 70 0A 36 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000292B5360A70, 320 bytes long.
 Data: < l7&#181;&#146;   p&#254;6&#181;&#146;   > 00 6C 37 B5 92 02 00 00 70 FE 36 B5 92 02 00 00 
{280} normal block at 0x00000292B5376BB0, 16 bytes long.
 Data: <&#176;n7&#181;&#146;           > B0 6E 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000292B53765C0, 16 bytes long.
 Data: < n7&#181;&#146;           > 88 6E 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000292B536FC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000292B5376B60, 16 bytes long.
 Data: <`n7&#181;&#146;           > 60 6E 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000292B5370110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000292B5376B10, 16 bytes long.
 Data: <&#168;m7&#181;&#146;           > A8 6D 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000292B5376750, 16 bytes long.
 Data: < m7&#181;&#146;           > 80 6D 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000292B5375D50, 16 bytes long.
 Data: <Xm7&#181;&#146;           > 58 6D 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000292B5375E40, 16 bytes long.
 Data: <0m7&#181;&#146;           > 30 6D 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000292B5375DA0, 16 bytes long.
 Data: < m7&#181;&#146;           > 08 6D 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000292B5376160, 16 bytes long.
 Data: <&#224;l7&#181;&#146;           > E0 6C 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000292B5376840, 16 bytes long.
 Data: <` 7&#181;&#146;           > 60 1C 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000292B5371C60, 40 bytes long.
 Data: <@h7&#181;&#146;    &#184; &#183;&#146;   > 40 68 37 B5 92 02 00 00 80 B8 12 B7 92 02 00 00 
{266} normal block at 0x00000292B5376340, 16 bytes long.
 Data: <&#192;l7&#181;&#146;           > C0 6C 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000292B5376980, 16 bytes long.
 Data: < l7&#181;&#146;           > 98 6C 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000292B536FFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000292B5376AC0, 16 bytes long.
 Data: <pl7&#181;&#146;           > 70 6C 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000292B5376C70, 992 bytes long.
 Data: <&#192;j7&#181;&#146;   &#240;&#255;6&#181;&#146;   > C0 6A 37 B5 92 02 00 00 F0 FF 36 B5 92 02 00 00 
{98} normal block at 0x00000292B5370470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000292B536D8A0, 16 bytes long.
 Data: <  7&#181;&#146;           > 80 1B 37 B5 92 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000292B5371B80, 40 bytes long.
 Data: <&#160;&#216;6&#181;&#146;   p 7&#181;&#146;   > A0 D8 36 B5 92 02 00 00 70 04 37 B5 92 02 00 00 
{75} normal block at 0x00000292B536D850, 16 bytes long.
 Data: < &#234;\%&#247;           > 80 EA 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000292B536D760, 16 bytes long.
 Data: <@&#233;\%&#247;           > 40 E9 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000292B536DB20, 16 bytes long.
 Data: <&#248;WY%&#247;           > F8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000292B536DD50, 16 bytes long.
 Data: <&#216;WY%&#247;           > D8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000292B536D6C0, 16 bytes long.
 Data: <P Y%&#247;           > 50 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000292B536D800, 16 bytes long.
 Data: <0 Y%&#247;           > 30 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000292B536DA30, 16 bytes long.
 Data: <&#224; Y%&#247;           > E0 02 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000292B536D620, 16 bytes long.
 Data: <  Y%&#247;           > 10 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000292B536D7B0, 16 bytes long.
 Data: <p Y%&#247;           > 70 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000292B536D8F0, 16 bytes long.
 Data: < &#192;W%&#247;           > 18 C0 57 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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