Task 38598958

Name TYK2_A08_A03_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND8433_0
Workunit 31553973
Created 8 Apr 2026, 13:33:37 UTC
Sent 8 Apr 2026, 13:33:42 UTC
Report deadline 13 Apr 2026, 13:33:42 UTC
Received 9 Apr 2026, 2:50:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 30 min 27 sec
CPU time 4 hours 19 min 18 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 684.72 MB
Peak swap size 9.86 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:20:15 (21344): wrapper (7.9.26016): starting
00:20:15 (21344): 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
00:20:16 (21344): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:20:16 (21344): 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
04:49:47 (21344): C:/Windows/system32/cmd.exe exited; CPU time 15558.750000
04:49:47 (21344): 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: 200070737 bytes.
Dumping objects ->
{3835256} normal block at 0x00000221A8F49AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000221A71B0470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000221A71B0860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000221A71B0780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000221A71B0400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x00000221A8F5BC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x00000221A8F486B0, 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) : {3835167} normal block at 0x00000221A71ADC90, 8 bytes long.
 Data: <  e&#167;!   > 00 00 65 A7 21 02 00 00 
{3834562} normal block at 0x00000221A719E0A0, 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 0x00000221A71AD290, 8 bytes long.
 Data: <&#176;&#215; &#167;!   > B0 D7 19 A7 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000221A71A0A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000221A71A1DB0, 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 0x00000221A71B58C0, 16 bytes long.
 Data: < g &#167;!           > 98 67 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221A71B59B0, 16 bytes long.
 Data: <pg &#167;!           > 70 67 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221A71B0C20, 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 0x00000221A71B5870, 16 bytes long.
 Data: <Hg &#167;!           > 48 67 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000221A71B6400, 16 bytes long.
 Data: < g &#167;!           > 20 67 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221A71B5820, 16 bytes long.
 Data: <&#248;f &#167;!           > F8 66 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221A71B57D0, 16 bytes long.
 Data: <&#208;f &#167;!           > D0 66 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000221A71B0320, 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 0x00000221A71B5960, 16 bytes long.
 Data: < &#243; &#167;!           > 08 F3 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221A71B16A0, 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 0x00000221A71B5690, 16 bytes long.
 Data: <&#224;&#242; &#167;!           > E0 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000221A71B6180, 16 bytes long.
 Data: <&#184;&#242; &#167;!           > B8 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221A71B5640, 16 bytes long.
 Data: < &#242; &#167;!           > 90 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000221A71B63B0, 16 bytes long.
 Data: <h&#242; &#167;!           > 68 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221A71B6360, 16 bytes long.
 Data: <@&#242; &#167;!           > 40 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221A71B6130, 16 bytes long.
 Data: < &#242; &#167;!           > 18 F2 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221A71B0CE0, 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 0x00000221A71B5AF0, 16 bytes long.
 Data: <&#240;&#241; &#167;!           > F0 F1 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221A719F1F0, 320 bytes long.
 Data: <&#240;Z &#167;!   &#224;  &#167;!   > F0 5A 1B A7 21 02 00 00 E0 0C 1B A7 21 02 00 00 
{273} normal block at 0x00000221A71B6040, 16 bytes long.
 Data: <&#176;f &#167;!           > B0 66 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221A71B60E0, 16 bytes long.
 Data: < f &#167;!           > 88 66 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221A71B0DA0, 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 0x00000221A71B56E0, 16 bytes long.
 Data: <`f &#167;!           > 60 66 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000221A71B0BC0, 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 0x00000221A71B5910, 16 bytes long.
 Data: <&#168;e &#167;!           > A8 65 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221A71B5F50, 16 bytes long.
 Data: < e &#167;!           > 80 65 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000221A71B55F0, 16 bytes long.
 Data: <Xe &#167;!           > 58 65 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221A71B5DC0, 16 bytes long.
 Data: <0e &#167;!           > 30 65 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221A71B5FF0, 16 bytes long.
 Data: < e &#167;!           > 08 65 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221A71B55A0, 16 bytes long.
 Data: <&#224;d &#167;!           > E0 64 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221A71B6310, 16 bytes long.
 Data: <@	 &#167;!           > 40 09 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000221A71B0940, 40 bytes long.
 Data: < c &#167;!    &#188;&#245;&#168;!   > 10 63 1B A7 21 02 00 00 80 BC F5 A8 21 02 00 00 
{259} normal block at 0x00000221A71B5500, 16 bytes long.
 Data: <&#192;d &#167;!           > C0 64 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000221A71B5A50, 16 bytes long.
 Data: < d &#167;!           > 98 64 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000221A71B1A00, 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 0x00000221A71B6090, 16 bytes long.
 Data: <pd &#167;!           > 70 64 1B A7 21 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000221A71B6470, 992 bytes long.
 Data: < ` &#167;!      &#167;!   > 90 60 1B A7 21 02 00 00 00 1A 1B A7 21 02 00 00 
{91} normal block at 0x00000221A71B1880, 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 0x00000221A71AD4C0, 16 bytes long.
 Data: <&#240;&#238; &#167;!           > F0 EE 19 A7 21 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000221A719EEF0, 40 bytes long.
 Data: <&#192;&#212; &#167;!      &#167;!   > C0 D4 1A A7 21 02 00 00 80 18 1B A7 21 02 00 00 
{68} normal block at 0x00000221A71AD650, 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 0x00000221A71ADDD0, 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 0x00000221A71ADD80, 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 0x00000221A71ADD30, 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 0x00000221A71AD1F0, 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 0x00000221A71AD420, 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 0x00000221A71AD560, 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 0x00000221A71AD8D0, 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 0x00000221A71AD970, 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 0x00000221A71ADA60, 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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