Task 38612877

Name TYK2_A04_A14_r0_2-QUICO_ATM_OpenFF_TYK2-3-6-RND7416_0
Workunit 31565436
Created 16 Apr 2026, 12:55:59 UTC
Sent 16 Apr 2026, 12:56:06 UTC
Report deadline 21 Apr 2026, 12:56:06 UTC
Received 17 Apr 2026, 1:40:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 7 hours 14 min 20 sec
CPU time 6 hours 46 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.65 MB
Peak swap size 12.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:16:13 (14616): wrapper (7.9.26016): starting
13:16:13 (14616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
13:16:14 (14616): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:16:14 (14616): 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\1\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\1\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
20:29:49 (14616): C:/Windows/system32/cmd.exe exited; CPU time 24391.484375
20:29:49 (14616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 314290815 bytes.
Dumping objects ->
{3835564} normal block at 0x000002036EDD17E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000002036EDD1AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000002036EDD1E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000002036EDD1CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000002036EDD1EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000002036EEC9D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000002036D03DD10, 235 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) : {3835475} normal block at 0x000002036D04D9E0, 8 bytes long.
 Data: <  &#255;l    > 00 00 FF 6C 03 02 00 00 
{3834699} normal block at 0x000002036D03DE60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002036D04D3A0, 8 bytes long.
 Data: <P&#212; m    > 50 D4 03 6D 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002036D041250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002036D041700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002036D054D30, 16 bytes long.
 Data: < \ m            > 98 5C 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002036D054880, 16 bytes long.
 Data: <p\ m            > 70 5C 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002036D050390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002036D055460, 16 bytes long.
 Data: <H\ m            > 48 5C 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002036D0551E0, 16 bytes long.
 Data: < \ m            > 20 5C 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002036D0547E0, 16 bytes long.
 Data: <&#248;[ m            > F8 5B 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002036D054740, 16 bytes long.
 Data: <&#208;[ m            > D0 5B 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002036D03C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002036D054600, 16 bytes long.
 Data: <X  m            > 58 01 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002036D050CF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002036D054BF0, 16 bytes long.
 Data: <0  m            > 30 01 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002036D054A60, 16 bytes long.
 Data: <   m            > 08 01 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002036D054B50, 16 bytes long.
 Data: <&#224;  m            > E0 00 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002036D054C40, 16 bytes long.
 Data: <&#184;  m            > B8 00 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002036D0550F0, 16 bytes long.
 Data: <   m            > 90 00 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002036D055000, 16 bytes long.
 Data: <h  m            > 68 00 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002036D050B70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002036D054B00, 16 bytes long.
 Data: <@  m            > 40 00 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002036D050040, 320 bytes long.
 Data: < K m    p  m    > 00 4B 05 6D 03 02 00 00 70 0B 05 6D 03 02 00 00 
{271} normal block at 0x000002036D054FB0, 16 bytes long.
 Data: <&#176;[ m            > B0 5B 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002036D055050, 16 bytes long.
 Data: < [ m            > 88 5B 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002036D0510B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002036D054F60, 16 bytes long.
 Data: <`[ m            > 60 5B 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002036D050BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002036D054C90, 16 bytes long.
 Data: <&#168;Z m            > A8 5A 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002036D054DD0, 16 bytes long.
 Data: < Z m            > 80 5A 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002036D054790, 16 bytes long.
 Data: <XZ m            > 58 5A 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002036D0545B0, 16 bytes long.
 Data: <0Z m            > 30 5A 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002036D054F10, 16 bytes long.
 Data: < Z m            > 08 5A 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002036D054E20, 16 bytes long.
 Data: <&#224;Y m            > E0 59 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002036D055410, 16 bytes long.
 Data: <p&#224; m            > 70 E0 03 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002036D03E070, 40 bytes long.
 Data: < T m    @ &#236;n    > 10 54 05 6D 03 02 00 00 40 9D EC 6E 03 02 00 00 
{257} normal block at 0x000002036D055190, 16 bytes long.
 Data: <&#192;Y m            > C0 59 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002036D054A10, 16 bytes long.
 Data: < Y m            > 98 59 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002036D050750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002036D055320, 16 bytes long.
 Data: <pY m            > 70 59 05 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002036D055970, 992 bytes long.
 Data: < S m    P  m    > 20 53 05 6D 03 02 00 00 50 07 05 6D 03 02 00 00 
{89} normal block at 0x000002036D0505D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002036D04D2B0, 16 bytes long.
 Data: <&#208;&#173; m            > D0 AD 03 6D 03 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002036D03ADD0, 40 bytes long.
 Data: <&#176;&#210; m    &#208;  m    > B0 D2 04 6D 03 02 00 00 D0 05 05 6D 03 02 00 00 
{66} normal block at 0x000002036D04D210, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002036D04D080, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002036D04D850, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002036D04D120, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002036D04D030, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002036D04CD60, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002036D04CF40, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002036D04DC60, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002036D04D670, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002036D04D0D0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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