Task 38613256

Name TYK2_A03_A04_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND1813_0
Workunit 31565770
Created 16 Apr 2026, 17:52:52 UTC
Sent 16 Apr 2026, 17:52:58 UTC
Report deadline 21 Apr 2026, 17:52:58 UTC
Received 17 Apr 2026, 8:42:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 8 hours 14 min 48 sec
CPU time 7 hours 27 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.21 MB
Peak swap size 12.94 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:06:56 (1396): wrapper (7.9.26016): starting
19:06:56 (1396): 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
19:06:57 (1396): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:57 (1396): 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
03:20:52 (1396): C:/Windows/system32/cmd.exe exited; CPU time 26851.437500
03:20:52 (1396): 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: 366235467 bytes.
Dumping objects ->
{3835566} normal block at 0x0000029FFA773AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000029FFA773F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000029FFA773BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000029FFA773B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000029FFA773E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000029FFC5B4AB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000029FFA75D7D0, 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) : {3835477} normal block at 0x0000029FFA76CE00, 8 bytes long.
 Data: <  &#199;&#250;&#159;   > 00 00 C7 FA 9F 02 00 00 
{3834701} normal block at 0x0000029FFA75D540, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000029FFA76D760, 8 bytes long.
 Data: <p&#234;&#132;&#250;&#159;   > 70 EA 84 FA 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000029FFA7608A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029FFA762320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000029FFA775040, 16 bytes long.
 Data: <&#232;[w&#250;&#159;           > E8 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029FFA774820, 16 bytes long.
 Data: <&#192;[w&#250;&#159;           > C0 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029FFA7703A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000029FFA774D20, 16 bytes long.
 Data: < [w&#250;&#159;           > 98 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029FFA7747D0, 16 bytes long.
 Data: <p[w&#250;&#159;           > 70 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029FFA774960, 16 bytes long.
 Data: <H[w&#250;&#159;           > 48 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029FFA7753B0, 16 bytes long.
 Data: < [w&#250;&#159;           > 20 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029FFA75E0D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000029FFA774780, 16 bytes long.
 Data: < &#240;u&#250;&#159;           > 08 F0 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029FFA7702E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000029FFA774D70, 16 bytes long.
 Data: <&#224;&#239;u&#250;&#159;           > E0 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029FFA774CD0, 16 bytes long.
 Data: <&#184;&#239;u&#250;&#159;           > B8 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029FFA775360, 16 bytes long.
 Data: < &#239;u&#250;&#159;           > 90 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029FFA774C80, 16 bytes long.
 Data: <h&#239;u&#250;&#159;           > 68 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029FFA775220, 16 bytes long.
 Data: <@&#239;u&#250;&#159;           > 40 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029FFA7745F0, 16 bytes long.
 Data: < &#239;u&#250;&#159;           > 18 EF 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029FFA770BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000029FFA7745A0, 16 bytes long.
 Data: <&#240;&#238;u&#250;&#159;           > F0 EE 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029FFA75EEF0, 320 bytes long.
 Data: <&#160;Ew&#250;&#159;   &#224; w&#250;&#159;   > A0 45 77 FA 9F 02 00 00 E0 0B 77 FA 9F 02 00 00 
{272} normal block at 0x0000029FFA774FF0, 16 bytes long.
 Data: < [w&#250;&#159;           > 00 5B 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029FFA774730, 16 bytes long.
 Data: <&#216;Zw&#250;&#159;           > D8 5A 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029FFA7705E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000029FFA774910, 16 bytes long.
 Data: <&#176;Zw&#250;&#159;           > B0 5A 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029FFA770B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000029FFA775270, 16 bytes long.
 Data: <&#248;Yw&#250;&#159;           > F8 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029FFA7752C0, 16 bytes long.
 Data: <&#208;Yw&#250;&#159;           > D0 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029FFA774B90, 16 bytes long.
 Data: <&#168;Yw&#250;&#159;           > A8 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029FFA774690, 16 bytes long.
 Data: < Yw&#250;&#159;           > 80 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029FFA7746E0, 16 bytes long.
 Data: <XYw&#250;&#159;           > 58 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029FFA774F00, 16 bytes long.
 Data: <0Yw&#250;&#159;           > 30 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029FFA774C30, 16 bytes long.
 Data: <@&#225;u&#250;&#159;           > 40 E1 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029FFA75E140, 40 bytes long.
 Data: <0Lw&#250;&#159;   &#176;J[&#252;&#159;   > 30 4C 77 FA 9F 02 00 00 B0 4A 5B FC 9F 02 00 00 
{258} normal block at 0x0000029FFA775310, 16 bytes long.
 Data: < Yw&#250;&#159;           > 10 59 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029FFA774550, 16 bytes long.
 Data: <&#232;Xw&#250;&#159;           > E8 58 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029FFA770B20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000029FFA774AF0, 16 bytes long.
 Data: <&#192;Xw&#250;&#159;           > C0 58 77 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029FFA7758C0, 992 bytes long.
 Data: <&#240;Jw&#250;&#159;     w&#250;&#159;   > F0 4A 77 FA 9F 02 00 00 20 0B 77 FA 9F 02 00 00 
{90} normal block at 0x0000029FFA770A60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000029FFA76D670, 16 bytes long.
 Data: < &#235;u&#250;&#159;           > 80 EB 75 FA 9F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000029FFA75EB80, 40 bytes long.
 Data: <p&#214;v&#250;&#159;   ` w&#250;&#159;   > 70 D6 76 FA 9F 02 00 00 60 0A 77 FA 9F 02 00 00 
{67} normal block at 0x0000029FFA76DA30, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029FFA76D4E0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029FFA76D490, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029FFA76D580, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029FFA76D990, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029FFA76D260, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029FFA76D3A0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029FFA76D1C0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029FFA76D6C0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029FFA76D210, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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