Task 38611724

Name TYK2_A15_A01_r0_4-QUICO_ATM_OpenFF_TYK2-3-6-RND4869_0
Workunit 31564418
Created 15 Apr 2026, 22:43:50 UTC
Sent 15 Apr 2026, 22:43:59 UTC
Report deadline 20 Apr 2026, 22:43:59 UTC
Received 16 Apr 2026, 5:26:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 30 min 18 sec
CPU time 3 hours 30 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.90 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:01:28 (29872): wrapper (7.9.26016): starting
04:01:28 (29872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
04:01:30 (29872): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:01:30 (29872): 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
07:26:04 (29872): C:/Windows/system32/cmd.exe exited; CPU time 12618.031250
07:26:04 (29872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 189024759 bytes.
Dumping objects ->
{3835232} normal block at 0x00000163842B6770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000163842B6700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000163842B6230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x00000163842B6690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x00000163842B67E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001638608B310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835144} normal block at 0x00000163842AE700, 8 bytes long.
 Data: <  (&#132;c   > 00 00 28 84 63 01 00 00 
{3833957} normal block at 0x00000163842AE6B0, 8 bytes long.
 Data: <`A &#134;c   > 60 41 0E 86 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000163842A1810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000163842A2510, 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 0x00000163842B6C70, 16 bytes long.
 Data: <(}+&#132;c           > 28 7D 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000163842B7530, 16 bytes long.
 Data: < }+&#132;c           > 00 7D 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000163842B0770, 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 0x00000163842B6DB0, 16 bytes long.
 Data: <&#216;|+&#132;c           > D8 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000163842B6D60, 16 bytes long.
 Data: <&#176;|+&#132;c           > B0 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000163842B73A0, 16 bytes long.
 Data: < |+&#132;c           > 88 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000163842B72B0, 16 bytes long.
 Data: <`|+&#132;c           > 60 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000163842B6310, 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 0x00000163842B71C0, 16 bytes long.
 Data: <8&#244;)&#132;c           > 38 F4 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000163842B07D0, 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 0x00000163842B7670, 16 bytes long.
 Data: < &#244;)&#132;c           > 10 F4 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000163842B6FE0, 16 bytes long.
 Data: <&#232;&#243;)&#132;c           > E8 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000163842B6C20, 16 bytes long.
 Data: <&#192;&#243;)&#132;c           > C0 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000163842B7350, 16 bytes long.
 Data: < &#243;)&#132;c           > 98 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000163842B7800, 16 bytes long.
 Data: <p&#243;)&#132;c           > 70 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000163842B7490, 16 bytes long.
 Data: <H&#243;)&#132;c           > 48 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000163842B0B90, 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 0x00000163842B6BD0, 16 bytes long.
 Data: < &#243;)&#132;c           > 20 F3 29 84 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001638429F320, 320 bytes long.
 Data: <&#208;k+&#132;c     +&#132;c   > D0 6B 2B 84 63 01 00 00 90 0B 2B 84 63 01 00 00 
{274} normal block at 0x00000163842B75D0, 16 bytes long.
 Data: <@|+&#132;c           > 40 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000163842B6B80, 16 bytes long.
 Data: < |+&#132;c           > 18 7C 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000163842B0AD0, 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 0x00000163842B77B0, 16 bytes long.
 Data: <&#240;{+&#132;c           > F0 7B 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000163842B0B30, 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 0x00000163842B7990, 16 bytes long.
 Data: <8{+&#132;c           > 38 7B 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000163842B7710, 16 bytes long.
 Data: < {+&#132;c           > 10 7B 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000163842B7170, 16 bytes long.
 Data: <&#232;z+&#132;c           > E8 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000163842B7940, 16 bytes long.
 Data: <&#192;z+&#132;c           > C0 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000163842B74E0, 16 bytes long.
 Data: < z+&#132;c           > 98 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000163842B7260, 16 bytes long.
 Data: <pz+&#132;c           > 70 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000163842B6AE0, 16 bytes long.
 Data: <Ph+&#132;c           > 50 68 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000163842B6850, 40 bytes long.
 Data: <&#224;j+&#132;c    &#179; &#134;c   > E0 6A 2B 84 63 01 00 00 10 B3 08 86 63 01 00 00 
{260} normal block at 0x00000163842B73F0, 16 bytes long.
 Data: <Pz+&#132;c           > 50 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000163842B6F90, 16 bytes long.
 Data: <(z+&#132;c           > 28 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000163842B0A70, 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 0x00000163842B70D0, 16 bytes long.
 Data: < z+&#132;c           > 00 7A 2B 84 63 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000163842B7A00, 992 bytes long.
 Data: <&#208;p+&#132;c   p +&#132;c   > D0 70 2B 84 63 01 00 00 70 0A 2B 84 63 01 00 00 
{92} normal block at 0x00000163842B0710, 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 0x00000163842AEBB0, 16 bytes long.
 Data: <p *&#132;c           > 70 05 2A 84 63 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000163842A0570, 40 bytes long.
 Data: <&#176;&#235;*&#132;c     +&#132;c   > B0 EB 2A 84 63 01 00 00 10 07 2B 84 63 01 00 00 
{69} normal block at 0x00000163842AEB60, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000163842AE570, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000163842AED90, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000163842AF100, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000163842AEB10, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000163842AECF0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000163842AEF70, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000163842AE660, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000163842AEDE0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000163842AE3E0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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