Task 38627160

Name TYK2_A04_A05_r0_5-QUICO_ATM_OpenFF_TYK2-4-6-RND2006_0
Workunit 31577170
Created 24 Apr 2026, 11:20:25 UTC
Sent 24 Apr 2026, 11:20:30 UTC
Report deadline 29 Apr 2026, 11:20:30 UTC
Received 24 Apr 2026, 13:49:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 23 min 17 sec
CPU time 2 hours 23 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.52 MB
Peak swap size 13.17 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:29:38 (186060): wrapper (7.9.26016): starting
12:29:38 (186060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
12:29:39 (186060): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:29:39 (186060): 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
14:48:24 (186060): C:/Windows/system32/cmd.exe exited; CPU time 8597.812500
14:48:24 (186060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 131588351 bytes.
Dumping objects ->
{3835658} normal block at 0x000001B59267D8A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x000001B590A353E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001B590A354C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x000001B590A357D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x000001B590A35290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x000001B5926C79C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x000001B590A1DD30, 175 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) : {3835569} normal block at 0x000001B590A2D490, 8 bytes long.
 Data: <  &#156; &#181;   > 00 00 9C 90 B5 01 00 00 
{3834740} normal block at 0x000001B590A1DC40, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B590A2D8F0, 8 bytes long.
 Data: <`&#229;&#161; &#181;   > 60 E5 A1 90 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B590A220E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B590A1F510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B590A35F20, 16 bytes long.
 Data: <&#168;n&#163; &#181;           > A8 6E A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B590A35A70, 16 bytes long.
 Data: < n&#163; &#181;           > 80 6E A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B590A31900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B590A36060, 16 bytes long.
 Data: <Xn&#163; &#181;           > 58 6E A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B590A35E30, 16 bytes long.
 Data: <0n&#163; &#181;           > 30 6E A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B590A36100, 16 bytes long.
 Data: < n&#163; &#181;           > 08 6E A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B590A367E0, 16 bytes long.
 Data: <&#224;m&#163; &#181;           > E0 6D A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B590A350D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B590A35DE0, 16 bytes long.
 Data: <h &#163; &#181;           > 68 0B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B590A31D80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B590A359D0, 16 bytes long.
 Data: <@ &#163; &#181;           > 40 0B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B590A361A0, 16 bytes long.
 Data: <  &#163; &#181;           > 18 0B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B590A35ED0, 16 bytes long.
 Data: <&#240; &#163; &#181;           > F0 0A A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B590A35D40, 16 bytes long.
 Data: <&#200; &#163; &#181;           > C8 0A A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B590A36510, 16 bytes long.
 Data: <&#160; &#163; &#181;           > A0 0A A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B590A36740, 16 bytes long.
 Data: <x &#163; &#181;           > 78 0A A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B590A31D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B590A35F70, 16 bytes long.
 Data: <P &#163; &#181;           > 50 0A A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B590A30A50, 320 bytes long.
 Data: <p_&#163; &#181;     &#163; &#181;   > 70 5F A3 90 B5 01 00 00 20 1D A3 90 B5 01 00 00 
{277} normal block at 0x000001B590A35BB0, 16 bytes long.
 Data: <&#192;m&#163; &#181;           > C0 6D A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B590A35CA0, 16 bytes long.
 Data: < m&#163; &#181;           > 98 6D A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B590A319C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B590A36010, 16 bytes long.
 Data: <pm&#163; &#181;           > 70 6D A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B590A31000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B590A365B0, 16 bytes long.
 Data: <&#184;l&#163; &#181;           > B8 6C A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B590A364C0, 16 bytes long.
 Data: < l&#163; &#181;           > 90 6C A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B590A363D0, 16 bytes long.
 Data: <hl&#163; &#181;           > 68 6C A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B590A362E0, 16 bytes long.
 Data: <@l&#163; &#181;           > 40 6C A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B590A36240, 16 bytes long.
 Data: < l&#163; &#181;           > 18 6C A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B590A35C50, 16 bytes long.
 Data: <&#240;k&#163; &#181;           > F0 6B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B590A361F0, 16 bytes long.
 Data: <&#160;U&#163; &#181;           > A0 55 A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B590A355A0, 40 bytes long.
 Data: <&#240;a&#163; &#181;   &#192;yl&#146;&#181;   > F0 61 A3 90 B5 01 00 00 C0 79 6C 92 B5 01 00 00 
{263} normal block at 0x000001B590A35980, 16 bytes long.
 Data: <&#208;k&#163; &#181;           > D0 6B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B590A35A20, 16 bytes long.
 Data: <&#168;k&#163; &#181;           > A8 6B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B590A31600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B590A35D90, 16 bytes long.
 Data: < k&#163; &#181;           > 80 6B A3 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B590A36B80, 992 bytes long.
 Data: < ]&#163; &#181;     &#163; &#181;   > 90 5D A3 90 B5 01 00 00 00 16 A3 90 B5 01 00 00 
{95} normal block at 0x000001B590A31C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B590A2E070, 16 bytes long.
 Data: <&#192;&#180;&#161; &#181;           > C0 B4 A1 90 B5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B590A1B4C0, 40 bytes long.
 Data: <p&#224;&#162; &#181;   ` &#163; &#181;   > 70 E0 A2 90 B5 01 00 00 60 1C A3 90 B5 01 00 00 
{72} normal block at 0x000001B590A2E020, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B590A2D760, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B590A2DF30, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B590A2DE90, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B590A2DEE0, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B590A2D8A0, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B590A2DC10, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B590A2DCB0, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B590A2DBC0, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B590A2E2F0, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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