Task 38624007

Name p38_2_A26_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND8961_0
Workunit 31574529
Created 22 Apr 2026, 7:56:18 UTC
Sent 22 Apr 2026, 7:56:22 UTC
Report deadline 27 Apr 2026, 7:56:22 UTC
Received 23 Apr 2026, 5:46:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 24 min 9 sec
CPU time 2 hours 24 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.32 MB
Peak swap size 13.15 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:24:31 (159860): wrapper (7.9.26016): starting
04:24:31 (159860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
04:24:32 (159860): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:24:32 (159860): 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
06:45:50 (159860): C:/Windows/system32/cmd.exe exited; CPU time 8649.531250
06:45:50 (159860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 132887919 bytes.
Dumping objects ->
{3835658} normal block at 0x0000018812B9F960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000018810E84860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000018810E847F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000018810E84B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000018810E84C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000018812C1AF80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000018812C73620, 175 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) : {3835569} normal block at 0x0000018810E7D700, 8 bytes long.
 Data: <  &#229;     > 00 00 E5 10 88 01 00 00 
{3834740} normal block at 0x0000018812C73440, 175 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 0x0000018810E7D660, 8 bytes long.
 Data: <&#224;G&#199;     > E0 47 C7 12 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018810E70A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018810E71E30, 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 0x0000018810E856D0, 16 bytes long.
 Data: <&#232;f&#232;             > E8 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018810E85540, 16 bytes long.
 Data: <&#192;f&#232;             > C0 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018810E80BD0, 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 0x0000018810E85CC0, 16 bytes long.
 Data: < f&#232;             > 98 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018810E85630, 16 bytes long.
 Data: <pf&#232;             > 70 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018810E86170, 16 bytes long.
 Data: <Hf&#232;             > 48 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018810E85720, 16 bytes long.
 Data: < f&#232;             > 20 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018810E849B0, 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 0x0000018810E857C0, 16 bytes long.
 Data: < &#237;&#230;             > 98 ED E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018810E80B70, 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 0x0000018810E854A0, 16 bytes long.
 Data: <p&#237;&#230;             > 70 ED E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018810E858B0, 16 bytes long.
 Data: <H&#237;&#230;             > 48 ED E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018810E85DB0, 16 bytes long.
 Data: < &#237;&#230;             > 20 ED E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018810E85E50, 16 bytes long.
 Data: <&#248;&#236;&#230;             > F8 EC E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018810E85B80, 16 bytes long.
 Data: <&#208;&#236;&#230;             > D0 EC E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018810E861C0, 16 bytes long.
 Data: <&#168;&#236;&#230;             > A8 EC E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018810E811D0, 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 0x0000018810E85AE0, 16 bytes long.
 Data: < &#236;&#230;             > 80 EC E6 10 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018810E6EC80, 320 bytes long.
 Data: <&#224;Z&#232;     &#208; &#232;     > E0 5A E8 10 88 01 00 00 D0 11 E8 10 88 01 00 00 
{277} normal block at 0x0000018810E86210, 16 bytes long.
 Data: < f&#232;             > 00 66 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018810E85770, 16 bytes long.
 Data: <&#216;e&#232;             > D8 65 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018810E80B10, 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 0x0000018810E85E00, 16 bytes long.
 Data: <&#176;e&#232;             > B0 65 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018810E80E10, 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 0x0000018810E85C70, 16 bytes long.
 Data: <&#248;d&#232;             > F8 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018810E860D0, 16 bytes long.
 Data: <&#208;d&#232;             > D0 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018810E86120, 16 bytes long.
 Data: <&#168;d&#232;             > A8 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018810E85EF0, 16 bytes long.
 Data: < d&#232;             > 80 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018810E85C20, 16 bytes long.
 Data: <Xd&#232;             > 58 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018810E85A90, 16 bytes long.
 Data: <0d&#232;             > 30 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018810E85680, 16 bytes long.
 Data: <&#224;K&#232;             > E0 4B E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018810E84BE0, 40 bytes long.
 Data: < V&#232;      &#175;&#193;     > 80 56 E8 10 88 01 00 00 80 AF C1 12 88 01 00 00 
{263} normal block at 0x0000018810E85450, 16 bytes long.
 Data: < d&#232;             > 10 64 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018810E854F0, 16 bytes long.
 Data: <&#232;c&#232;             > E8 63 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018810E80F90, 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 0x0000018810E85400, 16 bytes long.
 Data: <&#192;c&#232;             > C0 63 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018810E863C0, 992 bytes long.
 Data: < T&#232;       &#232;     > 00 54 E8 10 88 01 00 00 90 0F E8 10 88 01 00 00 
{95} normal block at 0x0000018810E809F0, 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 0x0000018810E7D610, 16 bytes long.
 Data: <P &#232;             > 50 07 E8 10 88 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018810E80750, 40 bytes long.
 Data: < &#214;&#231;     &#240;	&#232;     > 10 D6 E7 10 88 01 00 00 F0 09 E8 10 88 01 00 00 
{72} normal block at 0x0000018810E7D7A0, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018810E7D110, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018810E7D200, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018810E7CFD0, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018810E7D4D0, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018810E7D0C0, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018810E7D480, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018810E7D8E0, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018810E7D840, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018810E7D520, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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