Task 38607597

Name TYK2_A09_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND9488_0
Workunit 31561059
Created 14 Apr 2026, 12:03:46 UTC
Sent 14 Apr 2026, 12:03:55 UTC
Report deadline 19 Apr 2026, 12:03:55 UTC
Received 14 Apr 2026, 16:33:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 3 hours 44 min 58 sec
CPU time 3 hours 37 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.14 MB
Peak swap size 13.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:48:27 (10696): wrapper (7.9.26016): starting
14:48:27 (10696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
14:48:28 (10696): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:48:28 (10696): 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 'D:\BOINC\slots\31\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 'D:\BOINC\slots\31\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
18:32:28 (10696): C:/Windows/system32/cmd.exe exited; CPU time 13050.656250
18:32:28 (10696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 205528517 bytes.
Dumping objects ->
{3835573} normal block at 0x00000223923F4E90, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x00000223941F12D0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x00000223941F0A90, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x00000223941F0FD0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x00000223941F18D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x00000223923F4DB0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x00000223923EAA00, 200 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) : {3835484} normal block at 0x00000223923EFE20, 8 bytes long.
 Data: <  <&#146;#   > 00 00 3C 92 23 02 00 00 
{3834707} normal block at 0x00000223923EB7D0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000223923EFD80, 8 bytes long.
 Data: <&#176;&#206;=&#146;#   > B0 CE 3D 92 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000223923E1910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000223923E1100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000223923F5BB0, 16 bytes long.
 Data: <hg?&#146;#           > 68 67 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000223923F6150, 16 bytes long.
 Data: <@g?&#146;#           > 40 67 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000223923F12B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000223923F54D0, 16 bytes long.
 Data: < g?&#146;#           > 18 67 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223923F6240, 16 bytes long.
 Data: <&#240;f?&#146;#           > F0 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000223923F5B60, 16 bytes long.
 Data: <&#200;f?&#146;#           > C8 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223923F56B0, 16 bytes long.
 Data: <&#160;f?&#146;#           > A0 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000223923F4AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000223923F5A20, 16 bytes long.
 Data: <  >&#146;#           > 98 16 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000223923F1370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000223923F59D0, 16 bytes long.
 Data: <p >&#146;#           > 70 16 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000223923F60B0, 16 bytes long.
 Data: <H >&#146;#           > 48 16 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223923F6010, 16 bytes long.
 Data: <  >&#146;#           > 20 16 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223923F63D0, 16 bytes long.
 Data: <&#248; >&#146;#           > F8 15 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223923F5C50, 16 bytes long.
 Data: <&#208; >&#146;#           > D0 15 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223923F5ED0, 16 bytes long.
 Data: <&#168; >&#146;#           > A8 15 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000223923F0A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000223923F5CA0, 16 bytes long.
 Data: <  >&#146;#           > 80 15 3E 92 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000223923E1580, 320 bytes long.
 Data: <&#160;\?&#146;#     ?&#146;#   > A0 5C 3F 92 23 02 00 00 10 0A 3F 92 23 02 00 00 
{274} normal block at 0x00000223923F5520, 16 bytes long.
 Data: < f?&#146;#           > 80 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000223923F5890, 16 bytes long.
 Data: <Xf?&#146;#           > 58 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000223923F09B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000223923F6380, 16 bytes long.
 Data: <0f?&#146;#           > 30 66 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000223923F05F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000223923F5E80, 16 bytes long.
 Data: <xe?&#146;#           > 78 65 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223923F5660, 16 bytes long.
 Data: <Pe?&#146;#           > 50 65 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223923F5480, 16 bytes long.
 Data: <(e?&#146;#           > 28 65 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223923F55C0, 16 bytes long.
 Data: < e?&#146;#           > 00 65 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223923F6060, 16 bytes long.
 Data: <&#216;d?&#146;#           > D8 64 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000223923F5AC0, 16 bytes long.
 Data: <&#176;d?&#146;#           > B0 64 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000223923F5D90, 16 bytes long.
 Data: <&#224;H?&#146;#           > E0 48 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000223923F48E0, 40 bytes long.
 Data: < ]?&#146;#   &#176;M?&#146;#   > 90 5D 3F 92 23 02 00 00 B0 4D 3F 92 23 02 00 00 
{260} normal block at 0x00000223923F5E30, 16 bytes long.
 Data: < d?&#146;#           > 90 64 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000223923F5570, 16 bytes long.
 Data: <hd?&#146;#           > 68 64 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000223923F0AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000223923F5A70, 16 bytes long.
 Data: <@d?&#146;#           > 40 64 3F 92 23 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000223923F6440, 992 bytes long.
 Data: <pZ?&#146;#   &#208; ?&#146;#   > 70 5A 3F 92 23 02 00 00 D0 0A 3F 92 23 02 00 00 
{92} normal block at 0x00000223923F0830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000223923EFDD0, 16 bytes long.
 Data: < &#238;=&#146;#           > 00 EE 3D 92 23 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000223923DEE00, 40 bytes long.
 Data: <&#208;&#253;>&#146;#   0 ?&#146;#   > D0 FD 3E 92 23 02 00 00 30 08 3F 92 23 02 00 00 
{69} normal block at 0x00000223923EF970, 16 bytes long.
 Data: < &#234;&#230;&#149;&#247;           > 80 EA E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000223923F0320, 16 bytes long.
 Data: <@&#233;&#230;&#149;&#247;           > 40 E9 E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223923EFBF0, 16 bytes long.
 Data: <&#248;W&#227;&#149;&#247;           > F8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223923EF920, 16 bytes long.
 Data: <&#216;W&#227;&#149;&#247;           > D8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223923EF5B0, 16 bytes long.
 Data: <P &#227;&#149;&#247;           > 50 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223923EFD30, 16 bytes long.
 Data: <0 &#227;&#149;&#247;           > 30 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223923EFBA0, 16 bytes long.
 Data: <&#224; &#227;&#149;&#247;           > E0 02 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223923EFA10, 16 bytes long.
 Data: <  &#227;&#149;&#247;           > 10 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223923F0190, 16 bytes long.
 Data: <p &#227;&#149;&#247;           > 70 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000223923F00A0, 16 bytes long.
 Data: < &#192;&#225;&#149;&#247;           > 18 C0 E1 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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