Task 38641262

Name p38_3_A07_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND5465_0
Workunit 31588471
Created 2 May 2026, 10:47:55 UTC
Sent 2 May 2026, 10:48:13 UTC
Report deadline 7 May 2026, 10:48:13 UTC
Received 2 May 2026, 17:23:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 45 min 32 sec
CPU time 2 hours 45 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.48 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>
16:38:22 (3444): wrapper (7.9.26016): starting
16:38:22 (3444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
16:38:23 (3444): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:38:23 (3444): 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
19:23:15 (3444): C:/Windows/system32/cmd.exe exited; CPU time 9904.171875
19:23:15 (3444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 141153297 bytes.
Dumping objects ->
{3835231} normal block at 0x000001DB4F749000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001DB4F7490E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DB4F748C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001DB4F748EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001DB4F748890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001DB513E7DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001DB4F77DED0, 141 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) : {3835142} normal block at 0x000001DB4F71F750, 8 bytes long.
 Data: <  jO&#219;   > 00 00 6A 4F DB 01 00 00 
{3834545} normal block at 0x000001DB4F77D5E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001DB4F720010, 8 bytes long.
 Data: <&#160;KDQ&#219;   > A0 4B 44 51 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DB4F716A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DB4F717C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001DB4F7253D0, 16 bytes long.
 Data: <xerO&#219;           > 78 65 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DB4F725650, 16 bytes long.
 Data: <PerO&#219;           > 50 65 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB4F720880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001DB4F725EC0, 16 bytes long.
 Data: <(erO&#219;           > 28 65 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB4F725E20, 16 bytes long.
 Data: < erO&#219;           > 00 65 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB4F725970, 16 bytes long.
 Data: <&#216;drO&#219;           > D8 64 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB4F725830, 16 bytes long.
 Data: <&#176;drO&#219;           > B0 64 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB4F7238E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001DB4F725330, 16 bytes long.
 Data: <&#184;&#252;pO&#219;           > B8 FC 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB4F721060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001DB4F7257E0, 16 bytes long.
 Data: < &#252;pO&#219;           > 90 FC 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB4F725790, 16 bytes long.
 Data: <h&#252;pO&#219;           > 68 FC 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB4F725BF0, 16 bytes long.
 Data: <@&#252;pO&#219;           > 40 FC 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB4F725DD0, 16 bytes long.
 Data: < &#252;pO&#219;           > 18 FC 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB4F725CE0, 16 bytes long.
 Data: <&#240;&#251;pO&#219;           > F0 FB 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB4F7254C0, 16 bytes long.
 Data: <&#200;&#251;pO&#219;           > C8 FB 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB4F7211E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001DB4F725B00, 16 bytes long.
 Data: <&#160;&#251;pO&#219;           > A0 FB 70 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB4F70FBA0, 320 bytes long.
 Data: < [rO&#219;   &#224; rO&#219;   > 00 5B 72 4F DB 01 00 00 E0 11 72 4F DB 01 00 00 
{277} normal block at 0x000001DB4F725510, 16 bytes long.
 Data: < drO&#219;           > 90 64 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB4F725D80, 16 bytes long.
 Data: <hdrO&#219;           > 68 64 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB4F720CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001DB4F725740, 16 bytes long.
 Data: <@drO&#219;           > 40 64 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB4F721300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001DB4F725380, 16 bytes long.
 Data: < crO&#219;           > 88 63 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB4F7252E0, 16 bytes long.
 Data: <`crO&#219;           > 60 63 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB4F725D30, 16 bytes long.
 Data: <8crO&#219;           > 38 63 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB4F725470, 16 bytes long.
 Data: < crO&#219;           > 10 63 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB4F725E70, 16 bytes long.
 Data: <&#232;brO&#219;           > E8 62 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB4F7261E0, 16 bytes long.
 Data: <&#192;brO&#219;           > C0 62 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB4F725880, 16 bytes long.
 Data: <P9rO&#219;           > 50 39 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB4F723950, 40 bytes long.
 Data: < XrO&#219;   &#160;}>Q&#219;   > 80 58 72 4F DB 01 00 00 A0 7D 3E 51 DB 01 00 00 
{263} normal block at 0x000001DB4F725A60, 16 bytes long.
 Data: <&#160;brO&#219;           > A0 62 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB4F725600, 16 bytes long.
 Data: <xbrO&#219;           > 78 62 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB4F720A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001DB4F7259C0, 16 bytes long.
 Data: <PbrO&#219;           > 50 62 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB4F726250, 992 bytes long.
 Data: <&#192;YrO&#219;     rO&#219;   > C0 59 72 4F DB 01 00 00 00 0A 72 4F DB 01 00 00 
{95} normal block at 0x000001DB4F720C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001DB4F720290, 16 bytes long.
 Data: <0:rO&#219;           > 30 3A 72 4F DB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DB4F723A30, 40 bytes long.
 Data: <  rO&#219;   @ rO&#219;   > 90 02 72 4F DB 01 00 00 40 0C 72 4F DB 01 00 00 
{72} normal block at 0x000001DB4F71F930, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DB4F7206A0, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DB4F7205B0, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB4F71FA70, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB4F71FC00, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB4F71FFC0, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB4F71FA20, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB4F71FDE0, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB4F71FF70, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB4F720150, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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