Task 38622529

Name p38_2_A27_A18_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND3177_0
Workunit 31573272
Created 20 Apr 2026, 19:20:58 UTC
Sent 20 Apr 2026, 19:21:05 UTC
Report deadline 25 Apr 2026, 19:21:05 UTC
Received 21 Apr 2026, 3:00:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 47 min 14 sec
CPU time 4 hours 47 min 14 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 329.59 MB
Peak swap size 13.17 GB
Peak disk usage 3.52 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:14:00 (14216): wrapper (7.9.26016): starting
15:14:00 (14216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
15:14:02 (14216): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:14:02 (14216): 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
19:56:32 (14216): C:/Windows/system32/cmd.exe exited; CPU time 17234.375000
19:56:32 (14216): 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: 223272349 bytes.
Dumping objects ->
{3835322} normal block at 0x0000026558F54C10, 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 0x0000026558F55690, 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 0x0000026558F54DD0, 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 0x0000026557185D40, 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 0x0000026557185CD0, 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 0x0000026558EFAF10, 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 0x00000265571AACF0, 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 0x000002655717EB50, 8 bytes long.
 Data: <  bWe   > 00 00 62 57 65 02 00 00 
{3834585} normal block at 0x00000265571AAF90, 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 0x000002655717E4C0, 8 bytes long.
 Data: <p&#235;&#210;Xe   > 70 EB D2 58 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026557171920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026557172C50, 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 0x00000265571864F0, 16 bytes long.
 Data: <&#232;v We           > E8 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026557186C70, 16 bytes long.
 Data: <&#192;v We           > C0 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026557182510, 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 0x0000026557186C20, 16 bytes long.
 Data: < v We           > 98 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000265571870D0, 16 bytes long.
 Data: <pv We           > 70 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026557186900, 16 bytes long.
 Data: <Hv We           > 48 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000265571868B0, 16 bytes long.
 Data: < v We           > 20 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026557186280, 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 0x0000026557186AE0, 16 bytes long.
 Data: <h  We           > 68 15 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026557182150, 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 0x0000026557186400, 16 bytes long.
 Data: <@  We           > 40 15 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026557186630, 16 bytes long.
 Data: <   We           > 18 15 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026557186EF0, 16 bytes long.
 Data: <&#240;  We           > F0 14 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026557187120, 16 bytes long.
 Data: <&#200;  We           > C8 14 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000265571864A0, 16 bytes long.
 Data: <&#160;  We           > A0 14 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000265571869F0, 16 bytes long.
 Data: <x  We           > 78 14 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026557181A30, 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 0x0000026557186BD0, 16 bytes long.
 Data: <P  We           > 50 14 17 57 65 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026557171450, 320 bytes long.
 Data: <&#208;k We   0  We   > D0 6B 18 57 65 02 00 00 30 1A 18 57 65 02 00 00 
{276} normal block at 0x00000265571869A0, 16 bytes long.
 Data: < v We           > 00 76 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026557186950, 16 bytes long.
 Data: <&#216;u We           > D8 75 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026557181850, 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 0x0000026557187350, 16 bytes long.
 Data: <&#176;u We           > B0 75 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026557181E50, 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 0x0000026557186A90, 16 bytes long.
 Data: <&#248;t We           > F8 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026557186B80, 16 bytes long.
 Data: <&#208;t We           > D0 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026557186E50, 16 bytes long.
 Data: <&#168;t We           > A8 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026557187300, 16 bytes long.
 Data: < t We           > 80 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026557187080, 16 bytes long.
 Data: <Xt We           > 58 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026557186720, 16 bytes long.
 Data: <0t We           > 30 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026557186DB0, 16 bytes long.
 Data: <&#224;_ We           > E0 5F 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026557185FE0, 40 bytes long.
 Data: <&#176;m We    &#175;&#239;Xe   > B0 6D 18 57 65 02 00 00 10 AF EF 58 65 02 00 00 
{262} normal block at 0x0000026557186EA0, 16 bytes long.
 Data: < t We           > 10 74 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026557186E00, 16 bytes long.
 Data: <&#232;s We           > E8 73 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026557182030, 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 0x0000026557186B30, 16 bytes long.
 Data: <&#192;s We           > C0 73 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000265571873C0, 992 bytes long.
 Data: <0k We   0  We   > 30 6B 18 57 65 02 00 00 30 20 18 57 65 02 00 00 
{94} normal block at 0x00000265571819D0, 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 0x000002655717E830, 16 bytes long.
 Data: < ^ We           > 20 5E 18 57 65 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026557185E20, 40 bytes long.
 Data: <0&#232; We   &#208;  We   > 30 E8 17 57 65 02 00 00 D0 19 18 57 65 02 00 00 
{71} normal block at 0x000002655717E0B0, 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 0x000002655717E420, 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 0x000002655717EBA0, 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 0x000002655717ED80, 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 0x000002655717E3D0, 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 0x000002655717E8D0, 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 0x000002655717E2E0, 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 0x000002655717E1F0, 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 0x000002655717ED30, 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 0x000002655717E060, 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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