Task 38623958

Name p38_2_A05_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND8238_1
Workunit 31574410
Created 22 Apr 2026, 5:34:52 UTC
Sent 22 Apr 2026, 5:34:58 UTC
Report deadline 27 Apr 2026, 5:34:58 UTC
Received 22 Apr 2026, 11:44:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 44 min 5 sec
CPU time 4 hours 44 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 258.13 MB
Peak swap size 13.14 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:01:21 (18844): wrapper (7.9.26016): starting
00:01:21 (18844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
00:01:23 (18844): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:01:23 (18844): 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
04:40:43 (18844): C:/Windows/system32/cmd.exe exited; CPU time 17045.828125
04:40:43 (18844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 222939961 bytes.
Dumping objects ->
{3835322} normal block at 0x000002459B0F8B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002459B0F87F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002459B0F8E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x00000245993C5A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x00000245993C59D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000002459B1072C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000245993EA600, 155 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) : {3835233} normal block at 0x00000245993BDCE0, 8 bytes long.
 Data: <  9 E   > 00 00 39 99 45 02 00 00 
{3834585} normal block at 0x00000245993EAB40, 155 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 0x00000245993BDC90, 8 bytes long.
 Data: < &#215;: E   > 80 D7 3A 99 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000245993B1B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000245993AEE90, 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 0x00000245993C6940, 16 bytes long.
 Data: <Xt< E           > 58 74 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000245993C6530, 16 bytes long.
 Data: <0t< E           > 30 74 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000245993C19E0, 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 0x00000245993C64E0, 16 bytes long.
 Data: < t< E           > 08 74 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245993C68F0, 16 bytes long.
 Data: <&#224;s< E           > E0 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000245993C6D00, 16 bytes long.
 Data: <&#184;s< E           > B8 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245993C68A0, 16 bytes long.
 Data: < s< E           > 90 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245993C5EA0, 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 0x00000245993C6800, 16 bytes long.
 Data: <&#248; ; E           > F8 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245993C1860, 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 0x00000245993C6710, 16 bytes long.
 Data: <&#208; ; E           > D0 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245993C65D0, 16 bytes long.
 Data: <&#168; ; E           > A8 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245993C6E90, 16 bytes long.
 Data: <  ; E           > 80 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245993C6490, 16 bytes long.
 Data: <X ; E           > 58 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245993C7070, 16 bytes long.
 Data: <0 ; E           > 30 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000245993C63A0, 16 bytes long.
 Data: <  ; E           > 08 14 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245993C20A0, 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 0x00000245993C6300, 16 bytes long.
 Data: <&#224; ; E           > E0 13 3B 99 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245993B13E0, 320 bytes long.
 Data: < c< E   &#160; < E   > 00 63 3C 99 45 02 00 00 A0 20 3C 99 45 02 00 00 
{276} normal block at 0x00000245993C67B0, 16 bytes long.
 Data: <ps< E           > 70 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245993C6A80, 16 bytes long.
 Data: <Hs< E           > 48 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245993C1F80, 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 0x00000245993C6210, 16 bytes long.
 Data: < s< E           > 20 73 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245993C1D40, 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 0x00000245993C6850, 16 bytes long.
 Data: <hr< E           > 68 72 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245993C66C0, 16 bytes long.
 Data: <@r< E           > 40 72 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000245993C6670, 16 bytes long.
 Data: < r< E           > 18 72 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245993C6EE0, 16 bytes long.
 Data: <&#240;q< E           > F0 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245993C6CB0, 16 bytes long.
 Data: <&#200;q< E           > C8 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245993C62B0, 16 bytes long.
 Data: <&#160;q< E           > A0 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245993C69E0, 16 bytes long.
 Data: <p\< E           > 70 5C 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000245993C5C70, 40 bytes long.
 Data: <&#224;i< E   &#192;r &#155;E   > E0 69 3C 99 45 02 00 00 C0 72 10 9B 45 02 00 00 
{262} normal block at 0x00000245993C6B70, 16 bytes long.
 Data: < q< E           > 80 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245993C6260, 16 bytes long.
 Data: <Xq< E           > 58 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000245993C1A40, 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 0x00000245993C6C10, 16 bytes long.
 Data: <0q< E           > 30 71 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245993C7130, 992 bytes long.
 Data: < l< E   @ < E   > 10 6C 3C 99 45 02 00 00 40 1A 3C 99 45 02 00 00 
{94} normal block at 0x00000245993C2460, 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 0x00000245993BE5F0, 16 bytes long.
 Data: <&#224;\< E           > E0 5C 3C 99 45 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000245993C5CE0, 40 bytes long.
 Data: <&#240;&#229;; E   `$< E   > F0 E5 3B 99 45 02 00 00 60 24 3C 99 45 02 00 00 
{71} normal block at 0x00000245993BEA00, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000245993BDF10, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000245993BDD30, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245993BE960, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245993BDC40, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245993BE190, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245993BE140, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245993BDEC0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245993BE910, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245993BE820, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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