Task 38605423

Name TYK2_A11_A16_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND8180_1
Workunit 31554332
Created 13 Apr 2026, 17:37:16 UTC
Sent 13 Apr 2026, 17:37:24 UTC
Report deadline 18 Apr 2026, 17:37:24 UTC
Received 14 Apr 2026, 15:44:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 5 hours 22 min 13 sec
CPU time 5 hours 22 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.39 MB
Peak swap size 9.87 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:48:30 (9808): wrapper (7.9.26016): starting
11:48:30 (9808): 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
11:48:32 (9808): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:48:34 (9808): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:43:58 (9808): C:/Windows/system32/cmd.exe exited; CPU time 19333.187500
17:43:58 (9808): 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: 201717693 bytes.
Dumping objects ->
{3835251} normal block at 0x0000019D8F8A9AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000019D8DB809B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000019D8DB80940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000019D8DB80860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000019D8DB807F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000019D8F8B7900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000019D8F8A8320, 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) : {3835161} normal block at 0x0000019D8DB7DFB0, 8 bytes long.
 Data: <   &#142;    > 00 00 02 8E 9D 01 00 00 
{3834559} normal block at 0x0000019D8DB6E0A0, 235 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 0x0000019D8DB7DBA0, 8 bytes long.
 Data: <&#176;&#215;&#182;     > B0 D7 B6 8D 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019D8DB710A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019D8DB72620, 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 0x0000019D8DB85550, 16 bytes long.
 Data: < g&#184;             > 98 67 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019D8DB85B40, 16 bytes long.
 Data: <pg&#184;             > 70 67 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019D8DB81460, 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 0x0000019D8DB85500, 16 bytes long.
 Data: <Hg&#184;             > 48 67 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019D8DB85D20, 16 bytes long.
 Data: < g&#184;             > 20 67 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D8DB85910, 16 bytes long.
 Data: <&#248;f&#184;             > F8 66 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D8DB85FA0, 16 bytes long.
 Data: <&#208;f&#184;             > D0 66 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019D8DB804E0, 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 0x0000019D8DB85780, 16 bytes long.
 Data: < &#243;&#182;             > 08 F3 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019D8DB81400, 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 0x0000019D8DB855F0, 16 bytes long.
 Data: <&#224;&#242;&#182;             > E0 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019D8DB85DC0, 16 bytes long.
 Data: <&#184;&#242;&#182;             > B8 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019D8DB861D0, 16 bytes long.
 Data: < &#242;&#182;             > 90 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019D8DB85C30, 16 bytes long.
 Data: <h&#242;&#182;             > 68 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019D8DB86180, 16 bytes long.
 Data: <@&#242;&#182;             > 40 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019D8DB85690, 16 bytes long.
 Data: < &#242;&#182;             > 18 F2 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019D8DB811C0, 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 0x0000019D8DB855A0, 16 bytes long.
 Data: <&#240;&#241;&#182;             > F0 F1 B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019D8DB6F1F0, 320 bytes long.
 Data: <&#160;U&#184;     &#192; &#184;     > A0 55 B8 8D 9D 01 00 00 C0 11 B8 8D 9D 01 00 00 
{273} normal block at 0x0000019D8DB859B0, 16 bytes long.
 Data: <&#176;f&#184;             > B0 66 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019D8DB854B0, 16 bytes long.
 Data: < f&#184;             > 88 66 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019D8DB81820, 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 0x0000019D8DB86400, 16 bytes long.
 Data: <`f&#184;             > 60 66 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019D8DB81040, 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 0x0000019D8DB85F50, 16 bytes long.
 Data: <&#168;e&#184;             > A8 65 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D8DB85E10, 16 bytes long.
 Data: < e&#184;             > 80 65 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019D8DB86360, 16 bytes long.
 Data: <Xe&#184;             > 58 65 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D8DB863B0, 16 bytes long.
 Data: <0e&#184;             > 30 65 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019D8DB857D0, 16 bytes long.
 Data: < e&#184;             > 08 65 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019D8DB85870, 16 bytes long.
 Data: <&#224;d&#184;             > E0 64 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019D8DB86310, 16 bytes long.
 Data: <  &#184;             > 20 03 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019D8DB80320, 40 bytes long.
 Data: < c&#184;      y&#139;     > 10 63 B8 8D 9D 01 00 00 00 79 8B 8F 9D 01 00 00 
{259} normal block at 0x0000019D8DB85F00, 16 bytes long.
 Data: <&#192;d&#184;             > C0 64 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019D8DB85AA0, 16 bytes long.
 Data: < d&#184;             > 98 64 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019D8DB813A0, 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 0x0000019D8DB862C0, 16 bytes long.
 Data: <pd&#184;             > 70 64 B8 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019D8DB86470, 992 bytes long.
 Data: <&#192;b&#184;     &#160; &#184;     > C0 62 B8 8D 9D 01 00 00 A0 13 B8 8D 9D 01 00 00 
{91} normal block at 0x0000019D8DB81940, 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 0x0000019D8DB7D7E0, 16 bytes long.
 Data: <&#240;&#238;&#182;             > F0 EE B6 8D 9D 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019D8DB6EEF0, 40 bytes long.
 Data: <&#224;&#215;&#183;     @ &#184;     > E0 D7 B7 8D 9D 01 00 00 40 19 B8 8D 9D 01 00 00 
{68} normal block at 0x0000019D8DB7D5B0, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019D8DB7DF60, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D8DB7D2E0, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019D8DB7D330, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019D8DB7D6F0, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D8DB7DA10, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019D8DB7E0F0, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019D8DB7DC90, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019D8DB7D290, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019D8DB7DE70, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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