Task 38619207

Name p38_2_A27_A09_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND1920_2
Workunit 31569442
Created 18 Apr 2026, 19:40:31 UTC
Sent 18 Apr 2026, 19:40:36 UTC
Report deadline 23 Apr 2026, 19:40:36 UTC
Received 19 Apr 2026, 5:48:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 5 hours 5 min 8 sec
CPU time 5 hours 3 min 50 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 686.54 MB
Peak swap size 6.99 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:43:13 (39752): wrapper (7.9.26016): starting
20:43:13 (39752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
20:43:14 (39752): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:43:14 (39752): 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
01:47:30 (39752): C:/Windows/system32/cmd.exe exited; CPU time 18230.375000
01:47:30 (39752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 390564961 bytes.
Dumping objects ->
{3835567} normal block at 0x0000029B01A90840, 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 0x0000029B01A90AE0, 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 0x0000029B01A907D0, 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 0x0000029B01A90CA0, 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 0x0000029B01A916B0, 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 0x0000029B01B88490, 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 0x0000029B7FF1D590, 8 bytes long.
 Data: <  . &#155;   > 00 00 2E 00 9B 02 00 00 
{3833969} normal block at 0x0000029B7FF1DEF0, 8 bytes long.
 Data: <&#176;F&#193; &#155;   > B0 46 C1 01 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000029B7FF122C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029B7FF0F9F0, 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 0x0000029B7FF25BD0, 16 bytes long.
 Data: <xm&#242; &#155;           > 78 6D F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029B7FF25B80, 16 bytes long.
 Data: <Pm&#242; &#155;           > 50 6D F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029B7FF200D0, 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 0x0000029B7FF25B30, 16 bytes long.
 Data: <(m&#242; &#155;           > 28 6D F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029B7FF263F0, 16 bytes long.
 Data: < m&#242; &#155;           > 00 6D F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029B7FF25D60, 16 bytes long.
 Data: <&#216;l&#242; &#155;           > D8 6C F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029B7FF25AE0, 16 bytes long.
 Data: <&#176;l&#242; &#155;           > B0 6C F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029B7FF21C70, 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 0x0000029B7FF25C70, 16 bytes long.
 Data: <&#200; &#241; &#155;           > C8 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029B7FF1FFB0, 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 0x0000029B7FF25A90, 16 bytes long.
 Data: <&#160; &#241; &#155;           > A0 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029B7FF262B0, 16 bytes long.
 Data: <x &#241; &#155;           > 78 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B7FF26800, 16 bytes long.
 Data: <P &#241; &#155;           > 50 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029B7FF269E0, 16 bytes long.
 Data: <( &#241; &#155;           > 28 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029B7FF263A0, 16 bytes long.
 Data: <  &#241; &#155;           > 00 18 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029B7FF25EA0, 16 bytes long.
 Data: <&#216; &#241; &#155;           > D8 17 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029B7FF1FE90, 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 0x0000029B7FF267B0, 16 bytes long.
 Data: <&#176; &#241; &#155;           > B0 17 F1 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029B7FF117B0, 320 bytes long.
 Data: <&#176;g&#242; &#155;    &#254;&#241; &#155;   > B0 67 F2 7F 9B 02 00 00 90 FE F1 7F 9B 02 00 00 
{280} normal block at 0x0000029B7FF26710, 16 bytes long.
 Data: < l&#242; &#155;           > 90 6C F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029B7FF26850, 16 bytes long.
 Data: <hl&#242; &#155;           > 68 6C F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B7FF1FB30, 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 0x0000029B7FF26990, 16 bytes long.
 Data: <@l&#242; &#155;           > 40 6C F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029B7FF1F890, 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 0x0000029B7FF26940, 16 bytes long.
 Data: < k&#242; &#155;           > 88 6B F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029B7FF25C20, 16 bytes long.
 Data: <`k&#242; &#155;           > 60 6B F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029B7FF25FE0, 16 bytes long.
 Data: <8k&#242; &#155;           > 38 6B F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029B7FF268F0, 16 bytes long.
 Data: < k&#242; &#155;           > 10 6B F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029B7FF264E0, 16 bytes long.
 Data: <&#232;j&#242; &#155;           > E8 6A F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029B7FF26350, 16 bytes long.
 Data: <&#192;j&#242; &#155;           > C0 6A F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029B7FF268A0, 16 bytes long.
 Data: <  &#242; &#155;           > 90 1B F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029B7FF21B90, 40 bytes long.
 Data: <&#160;h&#242; &#155;    &#132;&#184; &#155;   > A0 68 F2 7F 9B 02 00 00 90 84 B8 01 9B 02 00 00 
{266} normal block at 0x0000029B7FF266C0, 16 bytes long.
 Data: <&#160;j&#242; &#155;           > A0 6A F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029B7FF26490, 16 bytes long.
 Data: <xj&#242; &#155;           > 78 6A F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B7FF201F0, 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 0x0000029B7FF26120, 16 bytes long.
 Data: <Pj&#242; &#155;           > 50 6A F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029B7FF26A50, 992 bytes long.
 Data: < a&#242; &#155;   &#240; &#242; &#155;   > 20 61 F2 7F 9B 02 00 00 F0 01 F2 7F 9B 02 00 00 
{98} normal block at 0x0000029B7FF1FA70, 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 0x0000029B7FF1E030, 16 bytes long.
 Data: <&#208; &#242; &#155;           > D0 19 F2 7F 9B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000029B7FF219D0, 40 bytes long.
 Data: <0&#224;&#241; &#155;   p&#250;&#241; &#155;   > 30 E0 F1 7F 9B 02 00 00 70 FA F1 7F 9B 02 00 00 
{75} normal block at 0x0000029B7FF1D450, 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 0x0000029B7FF1DA90, 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 0x0000029B7FF1D400, 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 0x0000029B7FF1D4F0, 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 0x0000029B7FF1E2B0, 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 0x0000029B7FF1E1C0, 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 0x0000029B7FF1DE00, 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 0x0000029B7FF1D360, 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 0x0000029B7FF1E260, 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 0x0000029B7FF1D3B0, 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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