Task 38609546

Name TYK2_A08_A13_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND1152_0
Workunit 31562581
Created 15 Apr 2026, 0:37:38 UTC
Sent 15 Apr 2026, 0:37:49 UTC
Report deadline 20 Apr 2026, 0:37:49 UTC
Received 15 Apr 2026, 13:08:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 10 hours 26 min 9 sec
CPU time 9 hours 25 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.80 MB
Peak swap size 12.91 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:42:11 (20564): wrapper (7.9.26016): starting
22:42:11 (20564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
22:42:14 (20564): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:42:14 (20564): 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\BOINC2\slots\4\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\BOINC2\slots\4\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
09:07:08 (20564): C:/Windows/system32/cmd.exe exited; CPU time 33941.546875
09:07:08 (20564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 780903767 bytes.
Dumping objects ->
{3835346} normal block at 0x000001ACF5BD7160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000001ACF3F1FD10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x000001ACF3F1FCA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x000001ACF3F1FF40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001ACF3F1FED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x000001ACF5AEC270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001ACF5B4DCB0, 102 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) : {3835257} normal block at 0x000001ACF3F17420, 8 bytes long.
 Data: <  &#197;&#245;&#172;   > 00 00 C5 F5 AC 01 00 00 
{3834588} normal block at 0x000001ACF5B4D940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001ACF3F173D0, 8 bytes long.
 Data: <P`&#189;&#245;&#172;   > 50 60 BD F5 AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001ACF3F20670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ACF3F05D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001ACF3F21BB0, 16 bytes long.
 Data: <x;&#242;&#243;&#172;           > 78 3B F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ACF3F21CF0, 16 bytes long.
 Data: <P;&#242;&#243;&#172;           > 50 3B F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ACF3F1CDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001ACF3F21FC0, 16 bytes long.
 Data: <(;&#242;&#243;&#172;           > 28 3B F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ACF3F21980, 16 bytes long.
 Data: < ;&#242;&#243;&#172;           > 00 3B F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ACF3F21890, 16 bytes long.
 Data: <&#216;:&#242;&#243;&#172;           > D8 3A F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ACF3F21DE0, 16 bytes long.
 Data: <&#176;:&#242;&#243;&#172;           > B0 3A F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ACF3F1FC30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001ACF3F21840, 16 bytes long.
 Data: <&#232;\&#240;&#243;&#172;           > E8 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ACF3F1D470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001ACF3F22010, 16 bytes long.
 Data: <&#192;\&#240;&#243;&#172;           > C0 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ACF3F21CA0, 16 bytes long.
 Data: < \&#240;&#243;&#172;           > 98 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ACF3F21A20, 16 bytes long.
 Data: <p\&#240;&#243;&#172;           > 70 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ACF3F21660, 16 bytes long.
 Data: <H\&#240;&#243;&#172;           > 48 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ACF3F221F0, 16 bytes long.
 Data: < \&#240;&#243;&#172;           > 20 5C F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ACF3F21E80, 16 bytes long.
 Data: <&#248;[&#240;&#243;&#172;           > F8 5B F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ACF3F1D350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001ACF3F215C0, 16 bytes long.
 Data: <&#208;[&#240;&#243;&#172;           > D0 5B F0 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ACF3F05BD0, 320 bytes long.
 Data: <&#192; &#242;&#243;&#172;   P&#211;&#241;&#243;&#172;   > C0 15 F2 F3 AC 01 00 00 50 D3 F1 F3 AC 01 00 00 
{269} normal block at 0x000001ACF3F21B10, 16 bytes long.
 Data: < :&#242;&#243;&#172;           > 90 3A F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ACF3F21F20, 16 bytes long.
 Data: <h:&#242;&#243;&#172;           > 68 3A F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ACF3F1D770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001ACF3F21570, 16 bytes long.
 Data: <@:&#242;&#243;&#172;           > 40 3A F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ACF3F1DAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001ACF3F21B60, 16 bytes long.
 Data: < 9&#242;&#243;&#172;           > 88 39 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ACF3F21C00, 16 bytes long.
 Data: <`9&#242;&#243;&#172;           > 60 39 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ACF3F22150, 16 bytes long.
 Data: <89&#242;&#243;&#172;           > 38 39 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ACF3F21D90, 16 bytes long.
 Data: < 9&#242;&#243;&#172;           > 10 39 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ACF3F21930, 16 bytes long.
 Data: <&#232;8&#242;&#243;&#172;           > E8 38 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ACF3F214D0, 16 bytes long.
 Data: <&#192;8&#242;&#243;&#172;           > C0 38 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ACF3F21E30, 16 bytes long.
 Data: <&#192; &#242;&#243;&#172;           > C0 02 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ACF3F202C0, 40 bytes long.
 Data: <0 &#242;&#243;&#172;   p&#194;&#174;&#245;&#172;   > 30 1E F2 F3 AC 01 00 00 70 C2 AE F5 AC 01 00 00 
{255} normal block at 0x000001ACF3F21520, 16 bytes long.
 Data: <&#160;8&#242;&#243;&#172;           > A0 38 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001ACF3F21AC0, 16 bytes long.
 Data: <x8&#242;&#243;&#172;           > 78 38 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ACF3F1DB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001ACF3F21480, 16 bytes long.
 Data: <P8&#242;&#243;&#172;           > 50 38 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001ACF3F23850, 992 bytes long.
 Data: <  &#242;&#243;&#172;   0&#219;&#241;&#243;&#172;   > 80 14 F2 F3 AC 01 00 00 30 DB F1 F3 AC 01 00 00 
{87} normal block at 0x000001ACF3F1D410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001ACF3F17510, 16 bytes long.
 Data: <  &#242;&#243;&#172;           > 90 00 F2 F3 AC 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001ACF3F20090, 40 bytes long.
 Data: < u&#241;&#243;&#172;    &#212;&#241;&#243;&#172;   > 10 75 F1 F3 AC 01 00 00 10 D4 F1 F3 AC 01 00 00 
{64} normal block at 0x000001ACF3F172E0, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ACF3F17290, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ACF3F171F0, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ACF3F16CF0, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ACF3F17010, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ACF3F17150, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ACF3F17100, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ACF3F168E0, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001ACF3F16840, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001ACF3F167A0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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