Task 38598655

Name TYK2_A08_A03_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND8433_5
Workunit 31553676
Created 8 Apr 2026, 10:56:32 UTC
Sent 8 Apr 2026, 10:56:37 UTC
Report deadline 13 Apr 2026, 10:56:37 UTC
Received 8 Apr 2026, 13:33:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 36 min 42 sec
CPU time 2 hours 37 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.55 MB
Peak swap size 13.34 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:57:22 (9880): wrapper (7.9.26016): starting
12:57:22 (9880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
12:57:23 (9880): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:57:23 (9880): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:32:49 (9880): C:/Windows/system32/cmd.exe exited; CPU time 9472.546875
15:32:49 (9880): 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: 141875433 bytes.
Dumping objects ->
{3835629} normal block at 0x000001D282FC6710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001D282FC6390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001D282FC6160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001D282FC67F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001D282FC65C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001D284E360F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001D284E4DE80, 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) : {3835540} normal block at 0x000001D282FBD110, 8 bytes long.
 Data: <  N&#131;&#210;   > 00 00 4E 83 D2 01 00 00 
{3834716} normal block at 0x000001D284E4E980, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D282FBD8E0, 8 bytes long.
 Data: < &#235;	&#131;&#210;   > 10 EB 09 83 D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D282FB0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D282FB23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D282FC4B10, 16 bytes long.
 Data: < `&#252;&#130;&#210;           > 18 60 FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D282FC4E80, 16 bytes long.
 Data: <&#240;_&#252;&#130;&#210;           > F0 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D282FC07D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D282FC4FC0, 16 bytes long.
 Data: <&#200;_&#252;&#130;&#210;           > C8 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D282FC4AC0, 16 bytes long.
 Data: <&#160;_&#252;&#130;&#210;           > A0 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D282FC4E30, 16 bytes long.
 Data: <x_&#252;&#130;&#210;           > 78 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D282FC51A0, 16 bytes long.
 Data: <P_&#252;&#130;&#210;           > 50 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D282FC61D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D282FC56A0, 16 bytes long.
 Data: <&#184;&#251;&#250;&#130;&#210;           > B8 FB FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D282FC08F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D282FC5830, 16 bytes long.
 Data: < &#251;&#250;&#130;&#210;           > 90 FB FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D282FC5150, 16 bytes long.
 Data: <h&#251;&#250;&#130;&#210;           > 68 FB FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D282FC5740, 16 bytes long.
 Data: <@&#251;&#250;&#130;&#210;           > 40 FB FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D282FC4A70, 16 bytes long.
 Data: < &#251;&#250;&#130;&#210;           > 18 FB FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D282FC4C00, 16 bytes long.
 Data: <&#240;&#250;&#250;&#130;&#210;           > F0 FA FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D282FC4BB0, 16 bytes long.
 Data: <&#200;&#250;&#250;&#130;&#210;           > C8 FA FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D282FC0D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D282FC4D40, 16 bytes long.
 Data: <&#160;&#250;&#250;&#130;&#210;           > A0 FA FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D282FAFAA0, 320 bytes long.
 Data: <@M&#252;&#130;&#210;     &#252;&#130;&#210;   > 40 4D FC 82 D2 01 00 00 10 0D FC 82 D2 01 00 00 
{273} normal block at 0x000001D282FC5100, 16 bytes long.
 Data: <0_&#252;&#130;&#210;           > 30 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D282FC4CF0, 16 bytes long.
 Data: < _&#252;&#130;&#210;           > 08 5F FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D282FC0FB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D282FC53D0, 16 bytes long.
 Data: <&#224;^&#252;&#130;&#210;           > E0 5E FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D282FC06B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D282FC4F70, 16 bytes long.
 Data: <(^&#252;&#130;&#210;           > 28 5E FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D282FC5790, 16 bytes long.
 Data: < ^&#252;&#130;&#210;           > 00 5E FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D282FC50B0, 16 bytes long.
 Data: <&#216;]&#252;&#130;&#210;           > D8 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D282FC5330, 16 bytes long.
 Data: <&#176;]&#252;&#130;&#210;           > B0 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D282FC5380, 16 bytes long.
 Data: < ]&#252;&#130;&#210;           > 88 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D282FC4F20, 16 bytes long.
 Data: <`]&#252;&#130;&#210;           > 60 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D282FC57E0, 16 bytes long.
 Data: < &#200;&#250;&#130;&#210;           > 20 C8 FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D282FAC820, 40 bytes long.
 Data: <&#224;W&#252;&#130;&#210;   &#240;`&#227;&#132;&#210;   > E0 57 FC 82 D2 01 00 00 F0 60 E3 84 D2 01 00 00 
{259} normal block at 0x000001D282FC4DE0, 16 bytes long.
 Data: <@]&#252;&#130;&#210;           > 40 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D282FC49D0, 16 bytes long.
 Data: < ]&#252;&#130;&#210;           > 18 5D FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D282FC10D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D282FC5510, 16 bytes long.
 Data: <&#240;\&#252;&#130;&#210;           > F0 5C FC 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D282FC5CF0, 992 bytes long.
 Data: < U&#252;&#130;&#210;   &#208; &#252;&#130;&#210;   > 10 55 FC 82 D2 01 00 00 D0 10 FC 82 D2 01 00 00 
{91} normal block at 0x000001D282FC1430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D282FBDC00, 16 bytes long.
 Data: <p&#221;&#250;&#130;&#210;           > 70 DD FA 82 D2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D282FADD70, 40 bytes long.
 Data: < &#220;&#251;&#130;&#210;   0 &#252;&#130;&#210;   > 00 DC FB 82 D2 01 00 00 30 14 FC 82 D2 01 00 00 
{68} normal block at 0x000001D282FBDA70, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D282FBCF80, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D282FBCEE0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D282FBD430, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D282FBDE30, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D282FBDDE0, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D282FBDB10, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D282FBDD90, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D282FBDCF0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D282FBD2A0, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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