Task 38607462

Name TYK2_A03_A04_r0_2-QUICO_ATM_OpenFF_TYK2-1-6-RND8638_0
Workunit 31560951
Created 14 Apr 2026, 10:51:56 UTC
Sent 14 Apr 2026, 10:52:16 UTC
Report deadline 19 Apr 2026, 10:52:16 UTC
Received 16 Apr 2026, 19:50:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 12 hours 46 min 30 sec
CPU time 12 hours 46 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.96 MB
Peak swap size 12.78 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:04:22 (52220): wrapper (7.9.26016): starting
16:04:22 (52220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
16:04:23 (52220): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:23 (52220): 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
04:50:03 (52220): C:/Windows/system32/cmd.exe exited; CPU time 45977.656250
04:50:03 (52220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 755868283 bytes.
Dumping objects ->
{3835580} normal block at 0x00000190EDB5E9A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x00000190EDB5EFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x00000190EDB5EC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x00000190EBC07520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000190EBC07360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x00000190EDBAB670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000190EDBBFC20, 104 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) : {3835491} normal block at 0x00000190EBC00180, 8 bytes long.
 Data: <  u     > 00 00 75 ED 90 01 00 00 
{3834777} normal block at 0x00000190EDBBFEE0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x00000190EBC00130, 8 bytes long.
 Data: <p&#220;&#205;     > 70 DC CD EB 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000190EBBF3EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000190EBBEF810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000190EBC08330, 16 bytes long.
 Data: <&#216; &#192;             > D8 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000190EBC082E0, 16 bytes long.
 Data: <&#176; &#192;             > B0 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000190EBC017F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000190EBC07FC0, 16 bytes long.
 Data: <  &#192;             > 88 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000190EBC08010, 16 bytes long.
 Data: <` &#192;             > 60 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000190EBC08600, 16 bytes long.
 Data: <8 &#192;             > 38 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000190EBC078E0, 16 bytes long.
 Data: <  &#192;             > 10 8A C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000190EBC07440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000190EBC07F70, 16 bytes long.
 Data: <&#200;4&#192;             > C8 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000190EBC01B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000190EBC07D90, 16 bytes long.
 Data: < 4&#192;             > A0 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000190EBC07F20, 16 bytes long.
 Data: <x4&#192;             > 78 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190EBC07E80, 16 bytes long.
 Data: <P4&#192;             > 50 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190EBC07E30, 16 bytes long.
 Data: <(4&#192;             > 28 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000190EBC08290, 16 bytes long.
 Data: < 4&#192;             > 00 34 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000190EBC085B0, 16 bytes long.
 Data: <&#216;3&#192;             > D8 33 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190EBC01790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000190EBC07890, 16 bytes long.
 Data: <&#176;3&#192;             > B0 33 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000190EBC033B0, 320 bytes long.
 Data: < x&#192;       &#192;     > 90 78 C0 EB 90 01 00 00 90 17 C0 EB 90 01 00 00 
{283} normal block at 0x00000190EBC086F0, 16 bytes long.
 Data: <  &#192;             > F0 89 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000190EBC07980, 16 bytes long.
 Data: <&#200; &#192;             > C8 89 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190EBC01A30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000190EBC08060, 16 bytes long.
 Data: <  &#192;             > A0 89 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190EBC016D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000190EBC079D0, 16 bytes long.
 Data: <  &#192;             > E8 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190EBC07D40, 16 bytes long.
 Data: <&#192; &#192;             > C0 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000190EBC07DE0, 16 bytes long.
 Data: <  &#192;             > 98 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000190EBC07840, 16 bytes long.
 Data: <p &#192;             > 70 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000190EBC08240, 16 bytes long.
 Data: <H &#192;             > 48 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000190EBC08150, 16 bytes long.
 Data: <  &#192;             > 20 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000190EBC081A0, 16 bytes long.
 Data: < v&#192;             > 00 76 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000190EBC07600, 40 bytes long.
 Data: <  &#192;     p&#182;&#186;     > A0 81 C0 EB 90 01 00 00 70 B6 BA ED 90 01 00 00 
{269} normal block at 0x00000190EBC077F0, 16 bytes long.
 Data: <  &#192;             > 00 88 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000190EBC08560, 16 bytes long.
 Data: <&#216; &#192;             > D8 87 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000190EBC01970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000190EBC07ED0, 16 bytes long.
 Data: <&#176; &#192;             > B0 87 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000190EBC087B0, 992 bytes long.
 Data: <&#208;~&#192;     p &#192;     > D0 7E C0 EB 90 01 00 00 70 19 C0 EB 90 01 00 00 
{101} normal block at 0x00000190EBC024B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000190EBBFFF50, 16 bytes long.
 Data: <&#208;s&#192;             > D0 73 C0 EB 90 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000190EBC073D0, 40 bytes long.
 Data: <P &#191;     &#176;$&#192;     > 50 FF BF EB 90 01 00 00 B0 24 C0 EB 90 01 00 00 
{76} normal block at 0x00000190EBBFFB40, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000190EBC00220, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000190EBBFF370, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000190EBC000E0, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000190EBBFFDC0, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000190EBBFFD70, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000190EBBFFCD0, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000190EBBFF320, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000190EBC00040, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000190EBBFFD20, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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