Task 38620641

Name p38_A30_A33_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND1903_0
Workunit 31571776
Created 19 Apr 2026, 10:39:23 UTC
Sent 19 Apr 2026, 10:39:29 UTC
Report deadline 24 Apr 2026, 10:39:29 UTC
Received 20 Apr 2026, 12:23:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 6 hours 28 min 55 sec
CPU time 6 hours 0 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.68 MB
Peak swap size 12.91 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:17:48 (9624): wrapper (7.9.26016): starting
13:17:48 (9624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
13:17:49 (9624): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:17:49 (9624): 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
19:46:07 (9624): C:/Windows/system32/cmd.exe exited; CPU time 21605.234375
19:46:07 (9624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 273343323 bytes.
Dumping objects ->
{3835567} normal block at 0x000001F048984A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001F0489849B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001F048984940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001F0489846A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001F048984B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001F04A714400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001F04896D6E0, 235 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) : {3835478} normal block at 0x000001F04897DC10, 8 bytes long.
 Data: <  &#217;H&#240;   > 00 00 D9 48 F0 01 00 00 
{3834701} normal block at 0x000001F04896D810, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001F04897E980, 8 bytes long.
 Data: <&#176;0wJ&#240;   > B0 30 77 4A F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F0489720E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0489726B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001F048986270, 16 bytes long.
 Data: <   H&#240;           > 88 05 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F048985DC0, 16 bytes long.
 Data: <`  H&#240;           > 60 05 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0489812B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001F048986220, 16 bytes long.
 Data: <8  H&#240;           > 38 05 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F048985B40, 16 bytes long.
 Data: <   H&#240;           > 10 05 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F0489858C0, 16 bytes long.
 Data: <&#232;  H&#240;           > E8 04 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F048985870, 16 bytes long.
 Data: <&#192;  H&#240;           > C0 04 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F04896DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001F048985E60, 16 bytes long.
 Data: <( &#151;H&#240;           > 28 0B 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F048981610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001F048985D20, 16 bytes long.
 Data: <  &#151;H&#240;           > 00 0B 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F048986590, 16 bytes long.
 Data: <&#216; &#151;H&#240;           > D8 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0489859B0, 16 bytes long.
 Data: <&#176; &#151;H&#240;           > B0 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F048985EB0, 16 bytes long.
 Data: <  &#151;H&#240;           > 88 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F048985780, 16 bytes long.
 Data: <` &#151;H&#240;           > 60 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F048986450, 16 bytes long.
 Data: <8 &#151;H&#240;           > 38 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0489814F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001F048985B90, 16 bytes long.
 Data: <  &#151;H&#240;           > 10 0A 97 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F048970A10, 320 bytes long.
 Data: < [ H&#240;   &#240;  H&#240;   > 90 5B 98 48 F0 01 00 00 F0 14 98 48 F0 01 00 00 
{272} normal block at 0x000001F048986400, 16 bytes long.
 Data: <&#160;  H&#240;           > A0 04 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F048985820, 16 bytes long.
 Data: <x  H&#240;           > 78 04 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F048981A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001F0489860E0, 16 bytes long.
 Data: <P  H&#240;           > 50 04 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0489817F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001F0489856E0, 16 bytes long.
 Data: <   H&#240;           > 98 03 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F048985FF0, 16 bytes long.
 Data: <p  H&#240;           > 70 03 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F048986540, 16 bytes long.
 Data: <H  H&#240;           > 48 03 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0489863B0, 16 bytes long.
 Data: <   H&#240;           > 20 03 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F048986360, 16 bytes long.
 Data: <&#248;  H&#240;           > F8 02 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F048985BE0, 16 bytes long.
 Data: <&#208;  H&#240;           > D0 02 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F048986630, 16 bytes long.
 Data: < &#196;&#150;H&#240;           > 20 C4 96 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F04896C420, 40 bytes long.
 Data: <0f H&#240;    DqJ&#240;   > 30 66 98 48 F0 01 00 00 00 44 71 4A F0 01 00 00 
{258} normal block at 0x000001F048985CD0, 16 bytes long.
 Data: <&#176;  H&#240;           > B0 02 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F048986090, 16 bytes long.
 Data: <   H&#240;           > 88 02 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F048981550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001F0489862C0, 16 bytes long.
 Data: <`  H&#240;           > 60 02 98 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F048980260, 992 bytes long.
 Data: <&#192;b H&#240;   P  H&#240;   > C0 62 98 48 F0 01 00 00 50 15 98 48 F0 01 00 00 
{90} normal block at 0x000001F048981670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001F04897DDA0, 16 bytes long.
 Data: <&#160;&#174;&#150;H&#240;           > A0 AE 96 48 F0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F04896AEA0, 40 bytes long.
 Data: <&#160;&#221;&#151;H&#240;   p  H&#240;   > A0 DD 97 48 F0 01 00 00 70 16 98 48 F0 01 00 00 
{67} normal block at 0x000001F04897DEE0, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F04897E2F0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F04897DCB0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F04897DDF0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F04897E1B0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F04897E700, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F04897E520, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F04897E930, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F04897E610, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F04897E2A0, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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