Task 38643376

Name p38_3_A04_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND8864_3
Workunit 31589459
Created 7 May 2026, 13:05:18 UTC
Sent 7 May 2026, 13:05:26 UTC
Report deadline 12 May 2026, 13:05:26 UTC
Received 8 May 2026, 0:04:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 10 hours 53 min 17 sec
CPU time 10 hours 33 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.23 MB
Peak swap size 12.89 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:09:19 (6496): wrapper (7.9.26016): starting
06:09:19 (6496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
06:09:22 (6496): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:09:22 (6496): 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
17:04:12 (6496): C:/Windows/system32/cmd.exe exited; CPU time 37986.078125
17:04:12 (6496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 468926019 bytes.
Dumping objects ->
{3835310} normal block at 0x0000016275C2CBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000016273E648F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000016273E64880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000016273E64B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000016273E64B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000016275C73E70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000016275C8EB30, 102 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) : {3835221} normal block at 0x0000016273E5A6D0, 8 bytes long.
 Data: <  Ftb   > 00 00 46 74 62 01 00 00 
{3834573} normal block at 0x0000016275C8ED40, 102 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 0x0000016273E5AEF0, 8 bytes long.
 Data: < &#171;&#232;sb   > 90 AB E8 73 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016273E60EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016273E563D0, 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 0x0000016273E65860, 16 bytes long.
 Data: <Hh&#230;sb           > 48 68 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016273E65540, 16 bytes long.
 Data: < h&#230;sb           > 20 68 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016273E601D0, 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 0x0000016273E65D10, 16 bytes long.
 Data: <&#248;g&#230;sb           > F8 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016273E661C0, 16 bytes long.
 Data: <&#208;g&#230;sb           > D0 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016273E659F0, 16 bytes long.
 Data: <&#168;g&#230;sb           > A8 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016273E65C20, 16 bytes long.
 Data: < g&#230;sb           > 80 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016273E64810, 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 0x0000016273E65590, 16 bytes long.
 Data: <h&#247;&#229;sb           > 68 F7 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016273E600B0, 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 0x0000016273E65E50, 16 bytes long.
 Data: <@&#247;&#229;sb           > 40 F7 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016273E65810, 16 bytes long.
 Data: < &#247;&#229;sb           > 18 F7 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016273E657C0, 16 bytes long.
 Data: <&#240;&#246;&#229;sb           > F0 F6 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016273E66170, 16 bytes long.
 Data: <&#200;&#246;&#229;sb           > C8 F6 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016273E65FE0, 16 bytes long.
 Data: <&#160;&#246;&#229;sb           > A0 F6 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016273E65A90, 16 bytes long.
 Data: <x&#246;&#229;sb           > 78 F6 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016273E602F0, 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 0x0000016273E653B0, 16 bytes long.
 Data: <P&#246;&#229;sb           > 50 F6 E5 73 62 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016273E5F650, 320 bytes long.
 Data: <&#176;S&#230;sb   &#240; &#230;sb   > B0 53 E6 73 62 01 00 00 F0 02 E6 73 62 01 00 00 
{275} normal block at 0x0000016273E65F40, 16 bytes long.
 Data: <`g&#230;sb           > 60 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016273E65EF0, 16 bytes long.
 Data: <8g&#230;sb           > 38 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016273E60230, 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 0x0000016273E654F0, 16 bytes long.
 Data: < g&#230;sb           > 10 67 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016273E605F0, 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 0x0000016273E660D0, 16 bytes long.
 Data: <Xf&#230;sb           > 58 66 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016273E66120, 16 bytes long.
 Data: <0f&#230;sb           > 30 66 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016273E66260, 16 bytes long.
 Data: < f&#230;sb           > 08 66 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016273E65EA0, 16 bytes long.
 Data: <&#224;e&#230;sb           > E0 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016273E659A0, 16 bytes long.
 Data: <&#184;e&#230;sb           > B8 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016273E66030, 16 bytes long.
 Data: < e&#230;sb           > 90 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016273E65950, 16 bytes long.
 Data: <&#192;M&#230;sb           > C0 4D E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016273E64DC0, 40 bytes long.
 Data: <PY&#230;sb   p>&#199;ub   > 50 59 E6 73 62 01 00 00 70 3E C7 75 62 01 00 00 
{261} normal block at 0x0000016273E65D60, 16 bytes long.
 Data: <pe&#230;sb           > 70 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016273E65450, 16 bytes long.
 Data: <He&#230;sb           > 48 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016273E5FE70, 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 0x0000016273E65F90, 16 bytes long.
 Data: < e&#230;sb           > 20 65 E6 73 62 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016273E66520, 992 bytes long.
 Data: < _&#230;sb   p&#254;&#229;sb   > 90 5F E6 73 62 01 00 00 70 FE E5 73 62 01 00 00 
{93} normal block at 0x0000016273E5F990, 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 0x0000016273E5ADB0, 16 bytes long.
 Data: <&#224;&#210;&#228;sb           > E0 D2 E4 73 62 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016273E4D2E0, 40 bytes long.
 Data: <&#176;&#173;&#229;sb    &#249;&#229;sb   > B0 AD E5 73 62 01 00 00 90 F9 E5 73 62 01 00 00 
{70} normal block at 0x0000016273E5AE00, 16 bytes long.
 Data: < &#234;r&#180;&#246;           > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016273E5B3A0, 16 bytes long.
 Data: <@&#233;r&#180;&#246;           > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016273E5B5D0, 16 bytes long.
 Data: <&#248;Wo&#180;&#246;           > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016273E5ACC0, 16 bytes long.
 Data: <&#216;Wo&#180;&#246;           > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016273E5AFE0, 16 bytes long.
 Data: <P o&#180;&#246;           > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016273E5B210, 16 bytes long.
 Data: <0 o&#180;&#246;           > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016273E5A950, 16 bytes long.
 Data: <&#224; o&#180;&#246;           > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016273E5A7C0, 16 bytes long.
 Data: <  o&#180;&#246;           > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016273E5AC20, 16 bytes long.
 Data: <p o&#180;&#246;           > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016273E5B300, 16 bytes long.
 Data: < &#192;m&#180;&#246;           > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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