Task 38596388

Name TYK2_A11_A16_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND3308_1
Workunit 31552334
Created 7 Apr 2026, 18:47:38 UTC
Sent 7 Apr 2026, 18:47:47 UTC
Report deadline 12 Apr 2026, 18:47:47 UTC
Received 7 Apr 2026, 21:27:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650254
Run time 2 hours 28 min 26 sec
CPU time 2 hours 26 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.02 MB
Peak swap size 13.17 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:58:58 (5748): wrapper (7.9.26016): starting
11:58:58 (5748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
11:58:59 (5748): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:59 (5748): 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
14:26:41 (5748): C:/Windows/system32/cmd.exe exited; CPU time 8791.453125
14:26:41 (5748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 122446141 bytes.
Dumping objects ->
{3835647} normal block at 0x000001EE38308BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001EE382E42B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835625} normal block at 0x000001EE382E41D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835614} normal block at 0x000001EE382E3F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835603} normal block at 0x000001EE382E44E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835572} normal block at 0x000001EE3A126660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835559} normal block at 0x000001EE382DDE50, 8 bytes long.
 Data: <  &#230;9&#238;   > 00 00 E6 39 EE 01 00 00 
{3833959} normal block at 0x000001EE382DDC20, 8 bytes long.
 Data: <&#160;&#215;,8&#238;   > A0 D7 2C 38 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EE382D16D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EE382D1E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001EE382E5500, 16 bytes long.
 Data: <(Z.8&#238;           > 28 5A 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EE382E4AB0, 16 bytes long.
 Data: < Z.8&#238;           > 00 5A 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EE382E1200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001EE382E4970, 16 bytes long.
 Data: <&#216;Y.8&#238;           > D8 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE382E4740, 16 bytes long.
 Data: <&#176;Y.8&#238;           > B0 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE382E4BA0, 16 bytes long.
 Data: < Y.8&#238;           > 88 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE382E5280, 16 bytes long.
 Data: <`Y.8&#238;           > 60 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EE382E4160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001EE382E4E20, 16 bytes long.
 Data: <&#216; -8&#238;           > D8 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EE382E1380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001EE382E5410, 16 bytes long.
 Data: <&#176; -8&#238;           > B0 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE382E4B00, 16 bytes long.
 Data: <  -8&#238;           > 88 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE382E50A0, 16 bytes long.
 Data: <` -8&#238;           > 60 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE382E5230, 16 bytes long.
 Data: <8 -8&#238;           > 38 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE382E4BF0, 16 bytes long.
 Data: <  -8&#238;           > 10 07 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE382E4B50, 16 bytes long.
 Data: <&#232; -8&#238;           > E8 06 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE382E0FC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001EE382E4A10, 16 bytes long.
 Data: <&#192; -8&#238;           > C0 06 2D 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EE382D06C0, 320 bytes long.
 Data: < J.8&#238;   &#192; .8&#238;   > 10 4A 2E 38 EE 01 00 00 C0 0F 2E 38 EE 01 00 00 
{275} normal block at 0x000001EE382E55F0, 16 bytes long.
 Data: <@Y.8&#238;           > 40 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE382E4C90, 16 bytes long.
 Data: < Y.8&#238;           > 18 59 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EE382E0BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001EE382E5190, 16 bytes long.
 Data: <&#240;X.8&#238;           > F0 58 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EE382E1620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001EE382E5550, 16 bytes long.
 Data: <8X.8&#238;           > 38 58 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE382E4920, 16 bytes long.
 Data: < X.8&#238;           > 10 58 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE382E4DD0, 16 bytes long.
 Data: <&#232;W.8&#238;           > E8 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE382E4830, 16 bytes long.
 Data: <&#192;W.8&#238;           > C0 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE382E5140, 16 bytes long.
 Data: < W.8&#238;           > 98 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EE382E4790, 16 bytes long.
 Data: <pW.8&#238;           > 70 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE382E5000, 16 bytes long.
 Data: <PE.8&#238;           > 50 45 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EE382E4550, 40 bytes long.
 Data: < P.8&#238;   `f :&#238;   > 00 50 2E 38 EE 01 00 00 60 66 12 3A EE 01 00 00 
{261} normal block at 0x000001EE382E4880, 16 bytes long.
 Data: <PW.8&#238;           > 50 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE382E5050, 16 bytes long.
 Data: <(W.8&#238;           > 28 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EE382E1860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001EE382E47E0, 16 bytes long.
 Data: < W.8&#238;           > 00 57 2E 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EE382E5700, 992 bytes long.
 Data: <&#224;G.8&#238;   ` .8&#238;   > E0 47 2E 38 EE 01 00 00 60 18 2E 38 EE 01 00 00 
{93} normal block at 0x000001EE382E0EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001EE382DD9A0, 16 bytes long.
 Data: <&#192;&#227;,8&#238;           > C0 E3 2C 38 EE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EE382CE3C0, 40 bytes long.
 Data: <&#160;&#217;-8&#238;   &#160; .8&#238;   > A0 D9 2D 38 EE 01 00 00 A0 0E 2E 38 EE 01 00 00 
{70} normal block at 0x000001EE382DD270, 16 bytes long.
 Data: < &#234;NG&#247;           > 80 EA 4E 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EE382DDBD0, 16 bytes long.
 Data: <@&#233;NG&#247;           > 40 E9 4E 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE382DD090, 16 bytes long.
 Data: <&#248;WKG&#247;           > F8 57 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE382DDF40, 16 bytes long.
 Data: <&#216;WKG&#247;           > D8 57 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE382DD590, 16 bytes long.
 Data: <P KG&#247;           > 50 04 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE382DDFE0, 16 bytes long.
 Data: <0 KG&#247;           > 30 04 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE382DDAE0, 16 bytes long.
 Data: <&#224; KG&#247;           > E0 02 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE382DD950, 16 bytes long.
 Data: <  KG&#247;           > 10 04 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE382DDEA0, 16 bytes long.
 Data: <p KG&#247;           > 70 04 4B 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE382DDB80, 16 bytes long.
 Data: < &#192;IG&#247;           > 18 C0 49 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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