Task 38607667

Name TYK2_A15_A13_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND8977_0
Workunit 31561121
Created 14 Apr 2026, 12:35:04 UTC
Sent 14 Apr 2026, 12:35:12 UTC
Report deadline 19 Apr 2026, 12:35:12 UTC
Received 14 Apr 2026, 23:19:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 10 hours 10 min 1 sec
CPU time 7 hours 45 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 521.46 MB
Peak swap size 2.94 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:51:16 (40256): wrapper (7.9.26016): starting
13:51:16 (40256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
13:51:19 (40256): Library/usr/bin/tar.exe exited; CPU time 0.062500
13:51:19 (40256): 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
23:57:52 (40256): C:/Windows/system32/cmd.exe exited; CPU time 27923.734375
23:57:52 (40256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 604103820 bytes.
Dumping objects ->
{3835257} normal block at 0x000001C338177F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001C33656E7F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001C33656E780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001C33656E6A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001C33656E630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001C33811C8A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001C338141C70, 85 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) : {3835168} normal block at 0x000001C33656B4B0, 8 bytes long.
 Data: <  &#252;7&#195;   > 00 00 FC 37 C3 01 00 00 
{3834547} normal block at 0x000001C338142170, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001C33656B5F0, 8 bytes long.
 Data: <&#240;&#135;#8&#195;   > F0 87 23 38 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001C33655F730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C33655D620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001C3365731C0, 16 bytes long.
 Data: <&#184;GW6&#195;           > B8 47 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C336573FD0, 16 bytes long.
 Data: < GW6&#195;           > 90 47 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C33656FBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001C336573F80, 16 bytes long.
 Data: <hGW6&#195;           > 68 47 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C336573F30, 16 bytes long.
 Data: <@GW6&#195;           > 40 47 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C336573EE0, 16 bytes long.
 Data: < GW6&#195;           > 18 47 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3365738F0, 16 bytes long.
 Data: <&#240;FW6&#195;           > F0 46 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C33656EA90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001C336573670, 16 bytes long.
 Data: <&#184;&#181;U6&#195;           > B8 B5 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C33656FAD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001C3365730D0, 16 bytes long.
 Data: < &#181;U6&#195;           > 90 B5 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C336573D50, 16 bytes long.
 Data: <h&#181;U6&#195;           > 68 B5 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3365738A0, 16 bytes long.
 Data: <@&#181;U6&#195;           > 40 B5 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C336573440, 16 bytes long.
 Data: < &#181;U6&#195;           > 18 B5 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C336573E90, 16 bytes long.
 Data: <&#240;&#180;U6&#195;           > F0 B4 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C336573620, 16 bytes long.
 Data: <&#200;&#180;U6&#195;           > C8 B4 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C33656FD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001C336573490, 16 bytes long.
 Data: <&#160;&#180;U6&#195;           > A0 B4 55 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C33655B4A0, 320 bytes long.
 Data: < 4W6&#195;   p&#253;V6&#195;   > 90 34 57 36 C3 01 00 00 70 FD 56 36 C3 01 00 00 
{267} normal block at 0x000001C336573800, 16 bytes long.
 Data: <&#208;FW6&#195;           > D0 46 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C336573C60, 16 bytes long.
 Data: <&#168;FW6&#195;           > A8 46 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C33656F6B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001C336573850, 16 bytes long.
 Data: < FW6&#195;           > 80 46 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C33656F8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001C336573A80, 16 bytes long.
 Data: <&#200;EW6&#195;           > C8 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C336573C10, 16 bytes long.
 Data: <&#160;EW6&#195;           > A0 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C336573DF0, 16 bytes long.
 Data: <xEW6&#195;           > 78 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C336573D00, 16 bytes long.
 Data: <PEW6&#195;           > 50 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C336573170, 16 bytes long.
 Data: <(EW6&#195;           > 28 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C336573E40, 16 bytes long.
 Data: < EW6&#195;           > 00 45 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C3365737B0, 16 bytes long.
 Data: <&#176;&#233;V6&#195;           > B0 E9 56 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C33656E9B0, 40 bytes long.
 Data: <&#176;7W6&#195;   &#160;&#200; 8&#195;   > B0 37 57 36 C3 01 00 00 A0 C8 11 38 C3 01 00 00 
{253} normal block at 0x000001C336573530, 16 bytes long.
 Data: <&#224;DW6&#195;           > E0 44 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C336573710, 16 bytes long.
 Data: <&#184;DW6&#195;           > B8 44 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C33656FA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001C336573DA0, 16 bytes long.
 Data: < DW6&#195;           > 90 44 57 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001C336574490, 992 bytes long.
 Data: <&#160;=W6&#195;   p&#250;V6&#195;   > A0 3D 57 36 C3 01 00 00 70 FA 56 36 C3 01 00 00 
{85} normal block at 0x000001C33656F5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001C33656B5A0, 16 bytes long.
 Data: < &#231;V6&#195;           > 10 E7 56 36 C3 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001C33656E710, 40 bytes long.
 Data: <&#160;&#181;V6&#195;   &#240;&#245;V6&#195;   > A0 B5 56 36 C3 01 00 00 F0 F5 56 36 C3 01 00 00 
{62} normal block at 0x000001C33656B0A0, 16 bytes long.
 Data: < &#234;l&#147;&#247;           > 80 EA 6C 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C33656BA00, 16 bytes long.
 Data: <@&#233;l&#147;&#247;           > 40 E9 6C 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C33656B960, 16 bytes long.
 Data: <&#248;Wi&#147;&#247;           > F8 57 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C33656B910, 16 bytes long.
 Data: <&#216;Wi&#147;&#247;           > D8 57 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C33656AFB0, 16 bytes long.
 Data: <P i&#147;&#247;           > 50 04 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C33656B000, 16 bytes long.
 Data: <0 i&#147;&#247;           > 30 04 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C33656B370, 16 bytes long.
 Data: <&#224; i&#147;&#247;           > E0 02 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C33656B730, 16 bytes long.
 Data: <  i&#147;&#247;           > 10 04 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C33656B320, 16 bytes long.
 Data: <p i&#147;&#247;           > 70 04 69 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001C33656B2D0, 16 bytes long.
 Data: < &#192;g&#147;&#247;           > 18 C0 67 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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