Task 38597984

Name TYK2_A12_A05_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND7259_0
Workunit 31553679
Created 8 Apr 2026, 8:38:16 UTC
Sent 8 Apr 2026, 10:01:42 UTC
Report deadline 13 Apr 2026, 10:01:42 UTC
Received 8 Apr 2026, 14:43:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 41 min 29 sec
CPU time 4 hours 42 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.02 MB
Peak swap size 6.94 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:16:15 (6772): wrapper (7.9.26016): starting
12:16:15 (6772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
12:16:16 (6772): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:16:16 (6772): 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
16:42:32 (6772): C:/Windows/system32/cmd.exe exited; CPU time 16920.468750
16:42:32 (6772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 184869919 bytes.
Dumping objects ->
{3835219} normal block at 0x0000024EB8D11250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000024EB8D10E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000024EB8D10ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000024EB8D10840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000024EB8D10C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000024EB8E1B400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000024EB72BF6A0, 140 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) : {3835130} normal block at 0x0000024EB7247980, 8 bytes long.
 Data: <  &#210;&#184;N   > 00 00 D2 B8 4E 02 00 00 
{3834530} normal block at 0x0000024EB72BF430, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000024EB7247F70, 8 bytes long.
 Data: < &#195;*&#183;N   > 00 C3 2A B7 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024EB7250CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024EB723A990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000024EB7252070, 16 bytes long.
 Data: <&#168;4%&#183;N           > A8 34 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024EB7252B60, 16 bytes long.
 Data: < 4%&#183;N           > 80 34 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024EB724D790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000024EB7252250, 16 bytes long.
 Data: <X4%&#183;N           > 58 34 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024EB7252110, 16 bytes long.
 Data: <04%&#183;N           > 30 34 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024EB7252B10, 16 bytes long.
 Data: < 4%&#183;N           > 08 34 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024EB7252AC0, 16 bytes long.
 Data: <&#224;3%&#183;N           > E0 33 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024EB724C120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000024EB7252480, 16 bytes long.
 Data: <&#184;&#208;$&#183;N           > B8 D0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024EB724D430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000024EB72522F0, 16 bytes long.
 Data: < &#208;$&#183;N           > 90 D0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024EB7252980, 16 bytes long.
 Data: <h&#208;$&#183;N           > 68 D0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024EB7251DA0, 16 bytes long.
 Data: <@&#208;$&#183;N           > 40 D0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024EB72527F0, 16 bytes long.
 Data: < &#208;$&#183;N           > 18 D0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024EB72523E0, 16 bytes long.
 Data: <&#240;&#207;$&#183;N           > F0 CF 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024EB7252750, 16 bytes long.
 Data: <&#200;&#207;$&#183;N           > C8 CF 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024EB724DDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000024EB7252700, 16 bytes long.
 Data: <&#160;&#207;$&#183;N           > A0 CF 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024EB724CFA0, 320 bytes long.
 Data: < '%&#183;N   &#240;&#221;$&#183;N   > 00 27 25 B7 4E 02 00 00 F0 DD 24 B7 4E 02 00 00 
{268} normal block at 0x0000024EB7251F80, 16 bytes long.
 Data: <&#192;3%&#183;N           > C0 33 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024EB72527A0, 16 bytes long.
 Data: < 3%&#183;N           > 98 33 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024EB724D1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000024EB7252840, 16 bytes long.
 Data: <p3%&#183;N           > 70 33 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024EB724D4F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000024EB7252160, 16 bytes long.
 Data: <&#184;2%&#183;N           > B8 32 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024EB7252A70, 16 bytes long.
 Data: < 2%&#183;N           > 90 32 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024EB7252390, 16 bytes long.
 Data: <h2%&#183;N           > 68 32 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024EB7251D50, 16 bytes long.
 Data: <@2%&#183;N           > 40 32 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024EB7251EE0, 16 bytes long.
 Data: < 2%&#183;N           > 18 32 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024EB72521B0, 16 bytes long.
 Data: <&#240;1%&#183;N           > F0 31 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024EB72528E0, 16 bytes long.
 Data: < &#193;$&#183;N           > 90 C1 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024EB724C190, 40 bytes long.
 Data: <&#224;(%&#183;N    &#180;&#225;&#184;N   > E0 28 25 B7 4E 02 00 00 00 B4 E1 B8 4E 02 00 00 
{254} normal block at 0x0000024EB7252520, 16 bytes long.
 Data: <&#208;1%&#183;N           > D0 31 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024EB7252A20, 16 bytes long.
 Data: <&#168;1%&#183;N           > A8 31 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024EB724DFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000024EB7252200, 16 bytes long.
 Data: < 1%&#183;N           > 80 31 25 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024EB7253180, 992 bytes long.
 Data: < "%&#183;N   &#208;&#223;$&#183;N   > 00 22 25 B7 4E 02 00 00 D0 DF 24 B7 4E 02 00 00 
{86} normal block at 0x0000024EB724DC70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000024EB7247340, 16 bytes long.
 Data: <&#176;&#192;$&#183;N           > B0 C0 24 B7 4E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000024EB724C0B0, 40 bytes long.
 Data: <@s$&#183;N   p&#220;$&#183;N   > 40 73 24 B7 4E 02 00 00 70 DC 24 B7 4E 02 00 00 
{63} normal block at 0x0000024EB7247D40, 16 bytes long.
 Data: < &#234;L&#228;&#247;           > 80 EA 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024EB7247700, 16 bytes long.
 Data: <@&#233;L&#228;&#247;           > 40 E9 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024EB7247CF0, 16 bytes long.
 Data: <&#248;WI&#228;&#247;           > F8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024EB7247430, 16 bytes long.
 Data: <&#216;WI&#228;&#247;           > D8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024EB7247C50, 16 bytes long.
 Data: <P I&#228;&#247;           > 50 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024EB7247200, 16 bytes long.
 Data: <0 I&#228;&#247;           > 30 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024EB7247890, 16 bytes long.
 Data: <&#224; I&#228;&#247;           > E0 02 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024EB7248060, 16 bytes long.
 Data: <  I&#228;&#247;           > 10 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024EB7247DE0, 16 bytes long.
 Data: <p I&#228;&#247;           > 70 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024EB7247660, 16 bytes long.
 Data: < &#192;G&#228;&#247;           > 18 C0 47 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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