Task 38622880

Name p38_2_A23_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND6409_0
Workunit 31573576
Created 21 Apr 2026, 1:04:15 UTC
Sent 21 Apr 2026, 1:04:23 UTC
Report deadline 26 Apr 2026, 1:04:23 UTC
Received 21 Apr 2026, 11:53:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 5 hours 51 min 20 sec
CPU time 5 hours 51 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.28 MB
Peak swap size 12.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:04:12 (24208): wrapper (7.9.26016): starting
01:04:12 (24208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
01:04:13 (24208): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:04:13 (24208): 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
06:49:55 (24208): C:/Windows/system32/cmd.exe exited; CPU time 21080.625000
06:49:55 (24208): 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: 282933481 bytes.
Dumping objects ->
{3835227} normal block at 0x000001E9D44A4C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001E9D44A49E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001E9D44A4B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001E9D44A4AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001E9D44A4A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001E9D6204900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001E9D621E5C0, 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) : {3835138} normal block at 0x000001E9D449D540, 8 bytes long.
 Data: <  &#151;&#212;&#233;   > 00 00 97 D4 E9 01 00 00 
{3834536} normal block at 0x000001E9D621ED50, 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 0x000001E9D449DB30, 8 bytes long.
 Data: <P&#214;H&#212;&#233;   > 50 D6 48 D4 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E9D4491530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9D4492500, 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 0x000001E9D44A54B0, 16 bytes long.
 Data: <xdJ&#212;&#233;           > 78 64 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9D44A5370, 16 bytes long.
 Data: <PdJ&#212;&#233;           > 50 64 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9D44A0C60, 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 0x000001E9D44A5460, 16 bytes long.
 Data: <(dJ&#212;&#233;           > 28 64 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9D44A5320, 16 bytes long.
 Data: < dJ&#212;&#233;           > 00 64 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9D44A5D20, 16 bytes long.
 Data: <&#216;cJ&#212;&#233;           > D8 63 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9D44A60E0, 16 bytes long.
 Data: <&#176;cJ&#212;&#233;           > B0 63 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9D44A46D0, 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 0x000001E9D44A6040, 16 bytes long.
 Data: < &#237;H&#212;&#233;           > 18 ED 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9D44A0F60, 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 0x000001E9D44A5280, 16 bytes long.
 Data: <&#240;&#236;H&#212;&#233;           > F0 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9D44A5410, 16 bytes long.
 Data: <&#200;&#236;H&#212;&#233;           > C8 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9D44A5910, 16 bytes long.
 Data: <&#160;&#236;H&#212;&#233;           > A0 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9D44A5E10, 16 bytes long.
 Data: <x&#236;H&#212;&#233;           > 78 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9D44A55F0, 16 bytes long.
 Data: <P&#236;H&#212;&#233;           > 50 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9D44A5820, 16 bytes long.
 Data: <(&#236;H&#212;&#233;           > 28 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9D44A06C0, 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 0x000001E9D44A57D0, 16 bytes long.
 Data: < &#236;H&#212;&#233;           > 00 EC 48 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9D448EC00, 320 bytes long.
 Data: <&#208;WJ&#212;&#233;   &#192; J&#212;&#233;   > D0 57 4A D4 E9 01 00 00 C0 06 4A D4 E9 01 00 00 
{273} normal block at 0x000001E9D44A5CD0, 16 bytes long.
 Data: < cJ&#212;&#233;           > 90 63 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9D44A6090, 16 bytes long.
 Data: <hcJ&#212;&#233;           > 68 63 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9D44A0DE0, 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 0x000001E9D44A5780, 16 bytes long.
 Data: <@cJ&#212;&#233;           > 40 63 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9D44A1200, 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 0x000001E9D44A58C0, 16 bytes long.
 Data: < bJ&#212;&#233;           > 88 62 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9D44A5BE0, 16 bytes long.
 Data: <`bJ&#212;&#233;           > 60 62 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9D44A5FA0, 16 bytes long.
 Data: <8bJ&#212;&#233;           > 38 62 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9D44A5F50, 16 bytes long.
 Data: < bJ&#212;&#233;           > 10 62 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9D44A5DC0, 16 bytes long.
 Data: <&#232;aJ&#212;&#233;           > E8 61 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9D44A5500, 16 bytes long.
 Data: <&#192;aJ&#212;&#233;           > C0 61 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9D44A55A0, 16 bytes long.
 Data: <pIJ&#212;&#233;           > 70 49 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9D44A4970, 40 bytes long.
 Data: <&#160;UJ&#212;&#233;    I &#214;&#233;   > A0 55 4A D4 E9 01 00 00 00 49 20 D6 E9 01 00 00 
{259} normal block at 0x000001E9D44A5730, 16 bytes long.
 Data: <&#160;aJ&#212;&#233;           > A0 61 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9D44A5FF0, 16 bytes long.
 Data: <xaJ&#212;&#233;           > 78 61 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E9D44A0A80, 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 0x000001E9D44A59B0, 16 bytes long.
 Data: <PaJ&#212;&#233;           > 50 61 4A D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E9D44A6150, 992 bytes long.
 Data: <&#176;YJ&#212;&#233;     J&#212;&#233;   > B0 59 4A D4 E9 01 00 00 80 0A 4A D4 E9 01 00 00 
{91} normal block at 0x000001E9D44A1320, 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 0x000001E9D449DAE0, 16 bytes long.
 Data: <  I&#212;&#233;           > 90 02 49 D4 E9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E9D4490290, 40 bytes long.
 Data: <&#224;&#218;I&#212;&#233;     J&#212;&#233;   > E0 DA 49 D4 E9 01 00 00 20 13 4A D4 E9 01 00 00 
{68} normal block at 0x000001E9D449D7C0, 16 bytes long.
 Data: < &#234; g&#247;           > 80 EA 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9D449D180, 16 bytes long.
 Data: <@&#233; g&#247;           > 40 E9 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9D449D360, 16 bytes long.
 Data: <&#248;W&#255;f&#247;           > F8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9D449D900, 16 bytes long.
 Data: <&#216;W&#255;f&#247;           > D8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9D449DA90, 16 bytes long.
 Data: <P &#255;f&#247;           > 50 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9D449CEB0, 16 bytes long.
 Data: <0 &#255;f&#247;           > 30 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9D449DE00, 16 bytes long.
 Data: <&#224; &#255;f&#247;           > E0 02 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9D449CFA0, 16 bytes long.
 Data: <  &#255;f&#247;           > 10 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E9D449D090, 16 bytes long.
 Data: <p &#255;f&#247;           > 70 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E9D449D770, 16 bytes long.
 Data: < &#192;&#253;f&#247;           > 18 C0 FD 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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