Task 38615703

Name p38_2_A32_A26_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND5489_0
Workunit 31567999
Created 17 Apr 2026, 16:54:45 UTC
Sent 17 Apr 2026, 17:39:07 UTC
Report deadline 22 Apr 2026, 17:39:07 UTC
Received 18 Apr 2026, 1:17:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 7 hours 24 min 8 sec
CPU time 6 hours 25 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,006.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.80 MB
Peak swap size 9.93 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:54:00 (12272): wrapper (7.9.26016): starting
13:54:00 (12272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
13:54:01 (12272): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:54:01 (12272): 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
21:16:58 (12272): C:/Windows/system32/cmd.exe exited; CPU time 23114.640625
21:16:58 (12272): 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: 409357977 bytes.
Dumping objects ->
{3835478} normal block at 0x000001A644548850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001A6427749E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001A642774F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835445} normal block at 0x000001A642774F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001A642774DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835403} normal block at 0x000001A644554A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x000001A64456E390, 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) : {3835389} normal block at 0x000001A64276DA20, 8 bytes long.
 Data: <  &#219;B&#166;   > 00 00 DB 42 A6 01 00 00 
{3834662} normal block at 0x000001A64456E650, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001A64276D6B0, 8 bytes long.
 Data: <&#160;&#213;uB&#166;   > A0 D5 75 42 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A642760990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A642761F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A642775EF0, 16 bytes long.
 Data: < gwB&#166;           > 88 67 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A6427758B0, 16 bytes long.
 Data: <`gwB&#166;           > 60 67 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A642770D90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A642775720, 16 bytes long.
 Data: <8gwB&#166;           > 38 67 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A6427760D0, 16 bytes long.
 Data: < gwB&#166;           > 10 67 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A6427754F0, 16 bytes long.
 Data: <&#232;fwB&#166;           > E8 66 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A6427756D0, 16 bytes long.
 Data: <&#192;fwB&#166;           > C0 66 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A642774A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A642775E00, 16 bytes long.
 Data: <&#248;&#240;uB&#166;           > F8 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A6427710F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A642775EA0, 16 bytes long.
 Data: <&#208;&#240;uB&#166;           > D0 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A642775DB0, 16 bytes long.
 Data: <&#168;&#240;uB&#166;           > A8 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A642775B30, 16 bytes long.
 Data: < &#240;uB&#166;           > 80 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A642775BD0, 16 bytes long.
 Data: <X&#240;uB&#166;           > 58 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A642776260, 16 bytes long.
 Data: <0&#240;uB&#166;           > 30 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A6427761C0, 16 bytes long.
 Data: < &#240;uB&#166;           > 08 F0 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A6427705B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A642775D60, 16 bytes long.
 Data: <&#224;&#239;uB&#166;           > E0 EF 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A64275EFE0, 320 bytes long.
 Data: <`]wB&#166;   &#176; wB&#166;   > 60 5D 77 42 A6 01 00 00 B0 05 77 42 A6 01 00 00 
{273} normal block at 0x000001A642775AE0, 16 bytes long.
 Data: <&#160;fwB&#166;           > A0 66 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A642776080, 16 bytes long.
 Data: <xfwB&#166;           > 78 66 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A642770F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A642776170, 16 bytes long.
 Data: <PfwB&#166;           > 50 66 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A642770F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A642775E50, 16 bytes long.
 Data: < ewB&#166;           > 98 65 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A642776030, 16 bytes long.
 Data: <pewB&#166;           > 70 65 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A642776350, 16 bytes long.
 Data: <HewB&#166;           > 48 65 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A642775F90, 16 bytes long.
 Data: < ewB&#166;           > 20 65 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A642775950, 16 bytes long.
 Data: <&#248;dwB&#166;           > F8 64 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A642775770, 16 bytes long.
 Data: <&#208;dwB&#166;           > D0 64 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A642775D10, 16 bytes long.
 Data: <0KwB&#166;           > 30 4B 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A642774B30, 40 bytes long.
 Data: < ]wB&#166;    JUD&#166;   > 10 5D 77 42 A6 01 00 00 80 4A 55 44 A6 01 00 00 
{259} normal block at 0x000001A642776300, 16 bytes long.
 Data: <&#176;dwB&#166;           > B0 64 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A6427755E0, 16 bytes long.
 Data: < dwB&#166;           > 88 64 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A642770670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A642775860, 16 bytes long.
 Data: <`dwB&#166;           > 60 64 77 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A642776460, 992 bytes long.
 Data: <`XwB&#166;   p wB&#166;   > 60 58 77 42 A6 01 00 00 70 06 77 42 A6 01 00 00 
{91} normal block at 0x000001A642771090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A64276D660, 16 bytes long.
 Data: < &#227;uB&#166;           > 20 E3 75 42 A6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A64275E320, 40 bytes long.
 Data: <`&#214;vB&#166;     wB&#166;   > 60 D6 76 42 A6 01 00 00 90 10 77 42 A6 01 00 00 
{68} normal block at 0x000001A64276DB60, 16 bytes long.
 Data: < &#234;&#186;&#151;&#246;           > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A64276D890, 16 bytes long.
 Data: <@&#233;&#186;&#151;&#246;           > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A64276D610, 16 bytes long.
 Data: <&#248;W&#183;&#151;&#246;           > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A64276D7A0, 16 bytes long.
 Data: <&#216;W&#183;&#151;&#246;           > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A64276CFD0, 16 bytes long.
 Data: <P &#183;&#151;&#246;           > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A64276DB10, 16 bytes long.
 Data: <0 &#183;&#151;&#246;           > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A64276DC50, 16 bytes long.
 Data: <&#224; &#183;&#151;&#246;           > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A64276D430, 16 bytes long.
 Data: <  &#183;&#151;&#246;           > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A64276D3E0, 16 bytes long.
 Data: <p &#183;&#151;&#246;           > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A64276D070, 16 bytes long.
 Data: < &#192;&#181;&#151;&#246;           > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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