Task 38623276

Name TYK2_A16_A04_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND7982_1
Workunit 31573694
Created 21 Apr 2026, 9:22:39 UTC
Sent 21 Apr 2026, 9:22:43 UTC
Report deadline 26 Apr 2026, 9:22:43 UTC
Received 21 Apr 2026, 13:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 35 min 50 sec
CPU time 3 hours 35 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.45 MB
Peak swap size 6.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:26:07 (49620): wrapper (7.9.26016): starting
02:26:07 (49620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
02:26:08 (49620): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:26:08 (49620): 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
06:01:17 (49620): C:/Windows/system32/cmd.exe exited; CPU time 12908.078125
06:01:17 (49620): 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: 332490159 bytes.
Dumping objects ->
{3835628} normal block at 0x0000029032C05DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000029030F15F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000029030F15D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000029030F160C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x0000029030F15AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x0000029032B79420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000029032B90330, 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) : {3835539} normal block at 0x0000029030F0E9C0, 8 bytes long.
 Data: <  61    > 00 00 36 31 90 02 00 00 
{3834728} normal block at 0x0000029032B906A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000029030F0E920, 8 bytes long.
 Data: <p&#232;&#165;2    > 70 E8 A5 32 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029030F01450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029030F02300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000029030F174A0, 16 bytes long.
 Data: <(y&#241;0            > 28 79 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029030F16780, 16 bytes long.
 Data: < y&#241;0            > 00 79 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029030F10870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000029030F17400, 16 bytes long.
 Data: <&#216;x&#241;0            > D8 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029030F173B0, 16 bytes long.
 Data: <&#176;x&#241;0            > B0 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029030F16960, 16 bytes long.
 Data: < x&#241;0            > 88 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029030F16A00, 16 bytes long.
 Data: <`x&#241;0            > 60 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029030F15A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000029030F17360, 16 bytes long.
 Data: <&#184;&#251;&#239;0            > B8 FB EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029030F107B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000029030F17310, 16 bytes long.
 Data: < &#251;&#239;0            > 90 FB EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029030F16B40, 16 bytes long.
 Data: <h&#251;&#239;0            > 68 FB EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029030F172C0, 16 bytes long.
 Data: <@&#251;&#239;0            > 40 FB EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029030F16820, 16 bytes long.
 Data: < &#251;&#239;0            > 18 FB EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029030F16D20, 16 bytes long.
 Data: <&#240;&#250;&#239;0            > F0 FA EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029030F16FA0, 16 bytes long.
 Data: <&#200;&#250;&#239;0            > C8 FA EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029030F10270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000029030F17540, 16 bytes long.
 Data: <&#160;&#250;&#239;0            > A0 FA EF 30 90 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029030EFFAA0, 320 bytes long.
 Data: <@u&#241;0    p &#241;0    > 40 75 F1 30 90 02 00 00 70 02 F1 30 90 02 00 00 
{279} normal block at 0x0000029030F17270, 16 bytes long.
 Data: <@x&#241;0            > 40 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029030F16C80, 16 bytes long.
 Data: < x&#241;0            > 18 78 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029030F10810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000029030F17220, 16 bytes long.
 Data: <&#240;w&#241;0            > F0 77 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029030F10B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000029030F16910, 16 bytes long.
 Data: <8w&#241;0            > 38 77 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029030F16C30, 16 bytes long.
 Data: < w&#241;0            > 10 77 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029030F16FF0, 16 bytes long.
 Data: <&#232;v&#241;0            > E8 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029030F169B0, 16 bytes long.
 Data: <&#192;v&#241;0            > C0 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029030F168C0, 16 bytes long.
 Data: < v&#241;0            > 98 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029030F16A50, 16 bytes long.
 Data: <pv&#241;0            > 70 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029030F171D0, 16 bytes long.
 Data: <&#176;]&#241;0            > B0 5D F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029030F15DB0, 40 bytes long.
 Data: <&#208;q&#241;0     &#148;&#183;2    > D0 71 F1 30 90 02 00 00 20 94 B7 32 90 02 00 00 
{265} normal block at 0x0000029030F17450, 16 bytes long.
 Data: <Pv&#241;0            > 50 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029030F16EB0, 16 bytes long.
 Data: <(v&#241;0            > 28 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029030F108D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000029030F17130, 16 bytes long.
 Data: < v&#241;0            > 00 76 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029030F17600, 992 bytes long.
 Data: <0q&#241;0    &#208; &#241;0    > 30 71 F1 30 90 02 00 00 D0 08 F1 30 90 02 00 00 
{97} normal block at 0x0000029030F103F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000029030F0DE30, 16 bytes long.
 Data: < %&#241;0            > 10 25 F1 30 90 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029030F12510, 40 bytes long.
 Data: <0&#222;&#240;0    &#240; &#241;0    > 30 DE F0 30 90 02 00 00 F0 03 F1 30 90 02 00 00 
{74} normal block at 0x0000029030F0DED0, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029030F0E290, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029030F0E8D0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029030F0E060, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029030F0E100, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029030F0E1A0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029030F0EBF0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029030F0EC40, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029030F0DE80, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029030F0E880, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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