Task 38615417

Name p38_2_A17_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND0971_0
Workunit 31567718
Created 17 Apr 2026, 16:49:48 UTC
Sent 17 Apr 2026, 17:11:08 UTC
Report deadline 22 Apr 2026, 17:11:08 UTC
Received 21 Apr 2026, 4:19:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619763
Run time 3 days 11 hours 0 min 48 sec
CPU time 2 days 23 hours 19 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,150.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 848.64 MB
Peak swap size 3.69 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:15:53 (11004): wrapper (7.9.26016): starting
01:15:53 (11004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
01:15:58 (11004): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:15:58 (11004): 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\4\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\4\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
12:12:35 (11004): C:/Windows/system32/cmd.exe exited; CPU time 256780.765625
12:12:35 (11004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 3749963082 bytes.
Dumping objects ->
{3835460} normal block at 0x0000019A39299A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000019A3929A200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000019A39274CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x0000019A39274C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000019A39274BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x0000019A3AF18E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x0000019A3AF2BE40, 85 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) : {3835371} normal block at 0x0000019A3926CE80, 8 bytes long.
 Data: <  h9&#154;   > 00 00 68 39 9A 01 00 00 
{3834653} normal block at 0x0000019A3AF2C0C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000019A3926D420, 8 bytes long.
 Data: <&#192;&#213;%9&#154;   > C0 D5 25 39 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019A392614F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019A392620D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000019A39276350, 16 bytes long.
 Data: <&#216;g'9&#154;           > D8 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A392762B0, 16 bytes long.
 Data: <&#176;g'9&#154;           > B0 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A39270F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000019A392760D0, 16 bytes long.
 Data: < g'9&#154;           > 88 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A39275D10, 16 bytes long.
 Data: <`g'9&#154;           > 60 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A39275EF0, 16 bytes long.
 Data: <8g'9&#154;           > 38 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A39275770, 16 bytes long.
 Data: < g'9&#154;           > 10 67 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A39274E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000019A39275BD0, 16 bytes long.
 Data: < (&9&#154;           > 18 28 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019A392712C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000019A39275DB0, 16 bytes long.
 Data: <&#240;'&9&#154;           > F0 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A39275F90, 16 bytes long.
 Data: <&#200;'&9&#154;           > C8 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A39275720, 16 bytes long.
 Data: <&#160;'&9&#154;           > A0 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A39276300, 16 bytes long.
 Data: <x'&9&#154;           > 78 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A392756D0, 16 bytes long.
 Data: <P'&9&#154;           > 50 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A39275540, 16 bytes long.
 Data: <('&9&#154;           > 28 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A39270D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000019A39275950, 16 bytes long.
 Data: < '&9&#154;           > 00 27 26 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019A39262700, 320 bytes long.
 Data: <PY'9&#154;     '9&#154;   > 50 59 27 39 9A 01 00 00 20 0D 27 39 9A 01 00 00 
{275} normal block at 0x0000019A39276080, 16 bytes long.
 Data: <&#240;f'9&#154;           > F0 66 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019A392763F0, 16 bytes long.
 Data: <&#200;f'9&#154;           > C8 66 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A39271200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000019A392758B0, 16 bytes long.
 Data: <&#160;f'9&#154;           > A0 66 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019A39270840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000019A39275C70, 16 bytes long.
 Data: <&#232;e'9&#154;           > E8 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A39275CC0, 16 bytes long.
 Data: <&#192;e'9&#154;           > C0 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A39275E50, 16 bytes long.
 Data: < e'9&#154;           > 98 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A39275900, 16 bytes long.
 Data: <pe'9&#154;           > 70 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A39275860, 16 bytes long.
 Data: <He'9&#154;           > 48 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A392754F0, 16 bytes long.
 Data: < e'9&#154;           > 20 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019A39275630, 16 bytes long.
 Data: <pO'9&#154;           > 70 4F 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A39274F70, 40 bytes long.
 Data: <0V'9&#154;    &#142;&#241;:&#154;   > 30 56 27 39 9A 01 00 00 80 8E F1 3A 9A 01 00 00 
{261} normal block at 0x0000019A39275810, 16 bytes long.
 Data: < e'9&#154;           > 00 65 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019A392763A0, 16 bytes long.
 Data: <&#216;d'9&#154;           > D8 64 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019A39270660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000019A392759F0, 16 bytes long.
 Data: <&#176;d'9&#154;           > B0 64 27 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019A392764B0, 992 bytes long.
 Data: <&#240;Y'9&#154;   ` '9&#154;   > F0 59 27 39 9A 01 00 00 60 06 27 39 9A 01 00 00 
{93} normal block at 0x0000019A39270BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000019A3926D3D0, 16 bytes long.
 Data: < &#209;%9&#154;           > 20 D1 25 39 9A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019A3925D120, 40 bytes long.
 Data: <&#208;&#211;&9&#154;   &#160; '9&#154;   > D0 D3 26 39 9A 01 00 00 A0 0B 27 39 9A 01 00 00 
{70} normal block at 0x0000019A3926DA10, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A3926D970, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A3926DD80, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A3926D2E0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A3926DD30, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A3926DB00, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A3926DCE0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A3926DAB0, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A3926D920, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019A3926D9C0, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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