Task 38622308

Name p38_A27_A15_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND8155_1
Workunit 31563918
Created 20 Apr 2026, 16:25:42 UTC
Sent 20 Apr 2026, 16:25:45 UTC
Report deadline 25 Apr 2026, 16:25:45 UTC
Received 21 Apr 2026, 3:54:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 7 hours 31 min 41 sec
CPU time 7 hours 19 min 8 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 670.43 MB
Peak swap size 12.95 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:04:23 (12520): wrapper (7.9.26016): starting
15:04:23 (12520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
15:04:24 (12520): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:04:24 (12520): 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\1\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\1\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
22:35:27 (12520): C:/Windows/system32/cmd.exe exited; CPU time 26348.062500
22:35:27 (12520): 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: 317808597 bytes.
Dumping objects ->
{3835567} normal block at 0x00000296139B2B40, 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 0x00000296139B2AD0, 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 0x00000296139B2F30, 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 0x00000296139B2EC0, 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 0x00000296139B2D70, 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 0x0000029615752380, 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 0x00000296157029B0, 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 0x00000296139ACDB0, 8 bytes long.
 Data: <  &#147; &#150;   > 00 00 93 13 96 02 00 00 
{3834701} normal block at 0x0000029615702290, 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 0x00000296139AD800, 8 bytes long.
 Data: < &#213;  &#150;   > 20 D5 99 13 96 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000296139A13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002961399F4E0, 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 0x00000296139B4060, 16 bytes long.
 Data: <&#248;L&#155; &#150;           > F8 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000296139B3A70, 16 bytes long.
 Data: <&#208;L&#155; &#150;           > D0 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000296139B0640, 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 0x00000296139B3890, 16 bytes long.
 Data: <&#168;L&#155; &#150;           > A8 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000296139B4100, 16 bytes long.
 Data: < L&#155; &#150;           > 80 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000296139B3AC0, 16 bytes long.
 Data: <XL&#155; &#150;           > 58 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000296139B37A0, 16 bytes long.
 Data: <0L&#155; &#150;           > 30 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002961399DA50, 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 0x00000296139B41A0, 16 bytes long.
 Data: <  &#154; &#150;           > 98 0A 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000296139B01C0, 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 0x00000296139B43D0, 16 bytes long.
 Data: <p &#154; &#150;           > 70 0A 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000296139B4420, 16 bytes long.
 Data: <H &#154; &#150;           > 48 0A 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000296139B3FC0, 16 bytes long.
 Data: <  &#154; &#150;           > 20 0A 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000296139B41F0, 16 bytes long.
 Data: <&#248;	&#154; &#150;           > F8 09 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000296139B39D0, 16 bytes long.
 Data: <&#208;	&#154; &#150;           > D0 09 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000296139B4510, 16 bytes long.
 Data: <&#168;	&#154; &#150;           > A8 09 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000296139B0E80, 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 0x00000296139B3CF0, 16 bytes long.
 Data: < 	&#154; &#150;           > 80 09 9A 13 96 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000296139A0980, 320 bytes long.
 Data: <&#240;<&#155; &#150;     &#155; &#150;   > F0 3C 9B 13 96 02 00 00 80 0E 9B 13 96 02 00 00 
{272} normal block at 0x00000296139B4470, 16 bytes long.
 Data: < L&#155; &#150;           > 10 4C 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000296139B3E80, 16 bytes long.
 Data: <&#232;K&#155; &#150;           > E8 4B 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000296139B0D00, 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 0x00000296139B3660, 16 bytes long.
 Data: <&#192;K&#155; &#150;           > C0 4B 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000296139B0A00, 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 0x00000296139B3C50, 16 bytes long.
 Data: < K&#155; &#150;           > 08 4B 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000296139B3750, 16 bytes long.
 Data: <&#224;J&#155; &#150;           > E0 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000296139B3C00, 16 bytes long.
 Data: <&#184;J&#155; &#150;           > B8 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000296139B3980, 16 bytes long.
 Data: < J&#155; &#150;           > 90 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000296139B3F20, 16 bytes long.
 Data: <hJ&#155; &#150;           > 68 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000296139B4560, 16 bytes long.
 Data: <@J&#155; &#150;           > 40 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000296139B3700, 16 bytes long.
 Data: < &#196;  &#150;           > 20 C4 99 13 96 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002961399C420, 40 bytes long.
 Data: < 7&#155; &#150;    #u &#150;   > 00 37 9B 13 96 02 00 00 80 23 75 15 96 02 00 00 
{258} normal block at 0x00000296139B3E30, 16 bytes long.
 Data: < J&#155; &#150;           > 20 4A 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000296139B3930, 16 bytes long.
 Data: <&#248;I&#155; &#150;           > F8 49 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000296139B09A0, 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 0x00000296139B3CA0, 16 bytes long.
 Data: <&#208;I&#155; &#150;           > D0 49 9B 13 96 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000296139B49D0, 992 bytes long.
 Data: <&#160;<&#155; &#150;   &#160;	&#155; &#150;   > A0 3C 9B 13 96 02 00 00 A0 09 9B 13 96 02 00 00 
{90} normal block at 0x00000296139B0580, 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 0x00000296139AD120, 16 bytes long.
 Data: <&#160;&#174;  &#150;           > A0 AE 99 13 96 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002961399AEA0, 40 bytes long.
 Data: < &#209;&#154; &#150;     &#155; &#150;   > 20 D1 9A 13 96 02 00 00 80 05 9B 13 96 02 00 00 
{67} normal block at 0x00000296139AD440, 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 0x00000296139ACC70, 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 0x00000296139ACEF0, 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 0x00000296139AD850, 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 0x00000296139AD260, 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 0x00000296139ACEA0, 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 0x00000296139AD5D0, 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 0x00000296139AD350, 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 0x00000296139ACB30, 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 0x00000296139ACD10, 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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