Task 38612325

Name TYK2_A08_A14_r0_4-QUICO_ATM_OpenFF_TYK2-4-6-RND6155_1
Workunit 31564942
Created 16 Apr 2026, 5:44:42 UTC
Sent 16 Apr 2026, 5:44:47 UTC
Report deadline 21 Apr 2026, 5:44:47 UTC
Received 16 Apr 2026, 12:40:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 6 hours 55 min 21 sec
CPU time 7 hours 6 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.85 MB
Peak swap size 12.95 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:45:51 (15408): wrapper (7.9.26016): starting
22:45:51 (15408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
22:45:52 (15408): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:45:52 (15408): 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\2\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\2\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
05:39:03 (15408): C:/Windows/system32/cmd.exe exited; CPU time 25575.203125
05:39:03 (15408): 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: 287029547 bytes.
Dumping objects ->
{3835314} normal block at 0x0000024C578A4F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000024C578A4DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x0000024C578A4D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x0000024C578A4D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000024C578A4EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x0000024C59633880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000024C5964EDC0, 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) : {3835225} normal block at 0x0000024C5789DE20, 8 bytes long.
 Data: <  &#133;WL   > 00 00 85 57 4C 02 00 00 
{3834574} normal block at 0x0000024C5964E160, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000024C5789D3D0, 8 bytes long.
 Data: < &#215; WL   > 10 D7 88 57 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024C57891120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024C57891C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000024C578A5A50, 16 bytes long.
 Data: < g&#138;WL           > 98 67 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C578A5B40, 16 bytes long.
 Data: <pg&#138;WL           > 70 67 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024C578A0F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000024C578A5690, 16 bytes long.
 Data: <Hg&#138;WL           > 48 67 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C578A5DC0, 16 bytes long.
 Data: < g&#138;WL           > 20 67 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C578A6360, 16 bytes long.
 Data: <&#248;f&#138;WL           > F8 66 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C578A6310, 16 bytes long.
 Data: <&#208;f&#138;WL           > D0 66 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024C578A4B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000024C578A6090, 16 bytes long.
 Data: <&#232;&#240; WL           > E8 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024C578A16A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000024C578A5820, 16 bytes long.
 Data: <&#192;&#240; WL           > C0 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C578A6040, 16 bytes long.
 Data: < &#240; WL           > 98 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C578A54B0, 16 bytes long.
 Data: <p&#240; WL           > 70 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C578A5D70, 16 bytes long.
 Data: <H&#240; WL           > 48 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C578A63B0, 16 bytes long.
 Data: < &#240; WL           > 20 F0 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C578A5730, 16 bytes long.
 Data: <&#248;&#239; WL           > F8 EF 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024C578A0C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000024C578A5A00, 16 bytes long.
 Data: <&#208;&#239; WL           > D0 EF 88 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024C5788EFD0, 320 bytes long.
 Data: < Z&#138;WL     &#138;WL   > 00 5A 8A 57 4C 02 00 00 20 0C 8A 57 4C 02 00 00 
{274} normal block at 0x0000024C578A5F50, 16 bytes long.
 Data: <&#176;f&#138;WL           > B0 66 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C578A5FF0, 16 bytes long.
 Data: < f&#138;WL           > 88 66 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024C578A0CE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000024C578A6180, 16 bytes long.
 Data: <`f&#138;WL           > 60 66 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024C578A0E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000024C578A5C30, 16 bytes long.
 Data: <&#168;e&#138;WL           > A8 65 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C578A59B0, 16 bytes long.
 Data: < e&#138;WL           > 80 65 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C578A5F00, 16 bytes long.
 Data: <Xe&#138;WL           > 58 65 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C578A5BE0, 16 bytes long.
 Data: <0e&#138;WL           > 30 65 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C578A5E10, 16 bytes long.
 Data: < e&#138;WL           > 08 65 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024C578A5D20, 16 bytes long.
 Data: <&#224;d&#138;WL           > E0 64 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C578A5CD0, 16 bytes long.
 Data: <&#160;O&#138;WL           > A0 4F 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024C578A4FA0, 40 bytes long.
 Data: <&#208;\&#138;WL    8cYL   > D0 5C 8A 57 4C 02 00 00 80 38 63 59 4C 02 00 00 
{260} normal block at 0x0000024C578A55F0, 16 bytes long.
 Data: <&#192;d&#138;WL           > C0 64 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C578A62C0, 16 bytes long.
 Data: < d&#138;WL           > 98 64 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024C578A1760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000024C578A56E0, 16 bytes long.
 Data: <pd&#138;WL           > 70 64 8A 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024C578A6470, 992 bytes long.
 Data: <&#224;V&#138;WL   ` &#138;WL   > E0 56 8A 57 4C 02 00 00 60 17 8A 57 4C 02 00 00 
{92} normal block at 0x0000024C578A0E00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000024C5789D150, 16 bytes long.
 Data: <  &#137;WL           > 20 03 89 57 4C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024C57890320, 40 bytes long.
 Data: <P&#209;&#137;WL     &#138;WL   > 50 D1 89 57 4C 02 00 00 00 0E 8A 57 4C 02 00 00 
{69} normal block at 0x0000024C5789D420, 16 bytes long.
 Data: < &#234;W&#210;&#247;           > 80 EA 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024C5789DDD0, 16 bytes long.
 Data: <@&#233;W&#210;&#247;           > 40 E9 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C5789D4C0, 16 bytes long.
 Data: <&#248;WT&#210;&#247;           > F8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C5789D740, 16 bytes long.
 Data: <&#216;WT&#210;&#247;           > D8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C5789D0B0, 16 bytes long.
 Data: <P T&#210;&#247;           > 50 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C5789DCE0, 16 bytes long.
 Data: <0 T&#210;&#247;           > 30 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C5789D5B0, 16 bytes long.
 Data: <&#224; T&#210;&#247;           > E0 02 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C5789D290, 16 bytes long.
 Data: <  T&#210;&#247;           > 10 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C5789D380, 16 bytes long.
 Data: <p T&#210;&#247;           > 70 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024C5789DFB0, 16 bytes long.
 Data: < &#192;R&#210;&#247;           > 18 C0 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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