Task 38612448

Name p38_A18_A08_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND1898_0
Workunit 31565059
Created 16 Apr 2026, 7:23:39 UTC
Sent 16 Apr 2026, 7:23:48 UTC
Report deadline 21 Apr 2026, 7:23:48 UTC
Received 17 Apr 2026, 4:58:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 6 hours 47 min 15 sec
CPU time 6 hours 34 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 781.90 MB
Peak swap size 12.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:11:28 (23668): wrapper (7.9.26016): starting
18:11:28 (23668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
18:11:30 (23668): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:11:30 (23668): 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
00:57:36 (23668): C:/Windows/system32/cmd.exe exited; CPU time 23641.687500
00:57:36 (23668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 365477637 bytes.
Dumping objects ->
{3835519} normal block at 0x000001443FEF3510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001443FEF3C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001443FEF3BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001443FEF37B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001443FEF3B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x0000014441CC79C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x000001443FF4C890, 140 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) : {3835430} normal block at 0x000001443FEED8D0, 8 bytes long.
 Data: <  G@D   > 00 00 47 40 44 01 00 00 
{3834684} normal block at 0x000001443FF4C7C0, 140 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 0x000001443FEEDBF0, 8 bytes long.
 Data: <p&#214;&#237;?D   > 70 D6 ED 3F 44 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001443FEE1660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001443FEDF120, 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 0x000001443FEF4F80, 16 bytes long.
 Data: < T&#239;?D           > 08 54 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001443FEF4300, 16 bytes long.
 Data: <&#224;S&#239;?D           > E0 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001443FEF0C00, 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 0x000001443FEF4760, 16 bytes long.
 Data: <&#184;S&#239;?D           > B8 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001443FEF4210, 16 bytes long.
 Data: < S&#239;?D           > 90 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001443FEF4940, 16 bytes long.
 Data: <hS&#239;?D           > 68 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001443FEF41C0, 16 bytes long.
 Data: <@S&#239;?D           > 40 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001443FEF3660, 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 0x000001443FEF4F30, 16 bytes long.
 Data: <&#232; &#238;?D           > E8 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001443FEF0BA0, 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 0x000001443FEF43F0, 16 bytes long.
 Data: <&#192; &#238;?D           > C0 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001443FEF4710, 16 bytes long.
 Data: <  &#238;?D           > 98 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001443FEF4670, 16 bytes long.
 Data: <p &#238;?D           > 70 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001443FEF42B0, 16 bytes long.
 Data: <H &#238;?D           > 48 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001443FEF4EE0, 16 bytes long.
 Data: <  &#238;?D           > 20 13 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001443FEF45D0, 16 bytes long.
 Data: <&#248; &#238;?D           > F8 12 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001443FEF0D20, 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 0x000001443FEF4620, 16 bytes long.
 Data: <&#208; &#238;?D           > D0 12 EE 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001443FEE12D0, 320 bytes long.
 Data: < F&#239;?D     &#239;?D   > 20 46 EF 3F 44 01 00 00 20 0D EF 3F 44 01 00 00 
{273} normal block at 0x000001443FEF43A0, 16 bytes long.
 Data: < S&#239;?D           > 20 53 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001443FEF5070, 16 bytes long.
 Data: <&#248;R&#239;?D           > F8 52 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001443FEF0B40, 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 0x000001443FEF4BC0, 16 bytes long.
 Data: <&#208;R&#239;?D           > D0 52 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001443FEF0E40, 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 0x000001443FEF4E90, 16 bytes long.
 Data: < R&#239;?D           > 18 52 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001443FEF4DA0, 16 bytes long.
 Data: <&#240;Q&#239;?D           > F0 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001443FEF48A0, 16 bytes long.
 Data: <&#200;Q&#239;?D           > C8 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001443FEF44E0, 16 bytes long.
 Data: <&#160;Q&#239;?D           > A0 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001443FEF4B70, 16 bytes long.
 Data: <xQ&#239;?D           > 78 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001443FEF4530, 16 bytes long.
 Data: <PQ&#239;?D           > 50 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001443FEF4B20, 16 bytes long.
 Data: <p9&#239;?D           > 70 39 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001443FEF3970, 40 bytes long.
 Data: < K&#239;?D   &#192;y&#204;AD   > 20 4B EF 3F 44 01 00 00 C0 79 CC 41 44 01 00 00 
{259} normal block at 0x000001443FEF4C10, 16 bytes long.
 Data: <0Q&#239;?D           > 30 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001443FEF4D50, 16 bytes long.
 Data: < Q&#239;?D           > 08 51 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001443FEF05A0, 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 0x000001443FEF49E0, 16 bytes long.
 Data: <&#224;P&#239;?D           > E0 50 EF 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001443FEF50E0, 992 bytes long.
 Data: <&#224;I&#239;?D   &#160; &#239;?D   > E0 49 EF 3F 44 01 00 00 A0 05 EF 3F 44 01 00 00 
{91} normal block at 0x000001443FEF0A20, 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 0x000001443FEECDE0, 16 bytes long.
 Data: <&#224;&#197;&#237;?D           > E0 C5 ED 3F 44 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001443FEDC5E0, 40 bytes long.
 Data: <&#224;&#205;&#238;?D     &#239;?D   > E0 CD EE 3F 44 01 00 00 20 0A EF 3F 44 01 00 00 
{68} normal block at 0x000001443FEEDBA0, 16 bytes long.
 Data: < &#234;&#133;c&#246;           > 80 EA 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001443FEED6F0, 16 bytes long.
 Data: <@&#233;&#133;c&#246;           > 40 E9 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001443FEECD90, 16 bytes long.
 Data: <&#248;W&#130;c&#246;           > F8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001443FEED6A0, 16 bytes long.
 Data: <&#216;W&#130;c&#246;           > D8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001443FEEDB50, 16 bytes long.
 Data: <P &#130;c&#246;           > 50 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001443FEED240, 16 bytes long.
 Data: <0 &#130;c&#246;           > 30 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001443FEED600, 16 bytes long.
 Data: <&#224; &#130;c&#246;           > E0 02 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001443FEEDB00, 16 bytes long.
 Data: <  &#130;c&#246;           > 10 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001443FEED470, 16 bytes long.
 Data: <p &#130;c&#246;           > 70 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001443FEED010, 16 bytes long.
 Data: < &#192; c&#246;           > 18 C0 80 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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