Task 38605939

Name TYK2_A04_A05_r0_5-QUICO_ATM_OpenFF_TYK2-0-6-RND2006_0
Workunit 31559751
Created 14 Apr 2026, 7:36:31 UTC
Sent 14 Apr 2026, 7:36:36 UTC
Report deadline 19 Apr 2026, 7:36:36 UTC
Received 16 Apr 2026, 13:49:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 14 hours 3 min 58 sec
CPU time 13 hours 19 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.85 MB
Peak swap size 11.21 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:46:46 (19732): wrapper (7.9.26016): starting
01:46:46 (19732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
01:46:49 (19732): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:46:49 (19732): 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\33\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\33\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
15:48:37 (19732): C:/Windows/system32/cmd.exe exited; CPU time 47975.437500
15:48:37 (19732): 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: 808268045 bytes.
Dumping objects ->
{3835297} normal block at 0x0000022122E51640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000022122E513A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000022122E51B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000022122E51100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000022122E51330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000022122E2B110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000022122E8D9C0, 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) : {3835208} normal block at 0x00000221210E6BD0, 8 bytes long.
 Data: <   !!   > 00 00 06 21 21 02 00 00 
{3834570} normal block at 0x0000022122E8D230, 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 0x00000221210E6360, 8 bytes long.
 Data: <  &#229;"!   > 20 1E E5 22 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000221210F10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221210DADD0, 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 0x00000221210F2D10, 16 bytes long.
 Data: <(7 !!           > 28 37 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221210F2CC0, 16 bytes long.
 Data: < 7 !!           > 00 37 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221210ECBE0, 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 0x00000221210F2A90, 16 bytes long.
 Data: <&#216;6 !!           > D8 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221210F2A40, 16 bytes long.
 Data: <&#176;6 !!           > B0 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221210F2900, 16 bytes long.
 Data: < 6 !!           > 88 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221210F28B0, 16 bytes long.
 Data: <`6 !!           > 60 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221210EB140, 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 0x00000221210F2130, 16 bytes long.
 Data: <&#232;&#194; !!           > E8 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221210ECB80, 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 0x00000221210F25E0, 16 bytes long.
 Data: <&#192;&#194; !!           > C0 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221210F2F40, 16 bytes long.
 Data: < &#194; !!           > 98 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221210F2860, 16 bytes long.
 Data: <p&#194; !!           > 70 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221210F2590, 16 bytes long.
 Data: <H&#194; !!           > 48 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221210F2C70, 16 bytes long.
 Data: < &#194; !!           > 20 C2 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221210F2DB0, 16 bytes long.
 Data: <&#248;&#193; !!           > F8 C1 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221210ECD60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{271} normal block at 0x00000221210F2810, 16 bytes long.
 Data: <&#208;&#193; !!           > D0 C1 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221210EC1D0, 320 bytes long.
 Data: < ( !!   `&#205; !!   > 10 28 0F 21 21 02 00 00 60 CD 0E 21 21 02 00 00 
{269} normal block at 0x00000221210F29F0, 16 bytes long.
 Data: <@6 !!           > 40 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221210F2BD0, 16 bytes long.
 Data: < 6 !!           > 18 36 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221210ED360, 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 0x00000221210F23B0, 16 bytes long.
 Data: <&#240;5 !!           > F0 35 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221210ED480, 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 0x00000221210F2540, 16 bytes long.
 Data: <85 !!           > 38 35 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221210F2B80, 16 bytes long.
 Data: < 5 !!           > 10 35 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221210F2B30, 16 bytes long.
 Data: <&#232;4 !!           > E8 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221210F27C0, 16 bytes long.
 Data: <&#192;4 !!           > C0 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000221210F29A0, 16 bytes long.
 Data: < 4 !!           > 98 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221210F2770, 16 bytes long.
 Data: <p4 !!           > 70 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000221210F2450, 16 bytes long.
 Data: <&#240;&#182; !!           > F0 B6 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221210EB6F0, 40 bytes long.
 Data: <P$ !!    &#177;&#226;"!   > 50 24 0F 21 21 02 00 00 10 B1 E2 22 21 02 00 00 
{255} normal block at 0x00000221210F2AE0, 16 bytes long.
 Data: <P4 !!           > 50 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000221210F2270, 16 bytes long.
 Data: <(4 !!           > 28 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000221210ED180, 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 0x00000221210F2220, 16 bytes long.
 Data: < 4 !!           > 00 34 0F 21 21 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000221210F3400, 992 bytes long.
 Data: < " !!    &#209; !!   > 20 22 0F 21 21 02 00 00 80 D1 0E 21 21 02 00 00 
{87} normal block at 0x00000221210EC9A0, 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 0x00000221210E6310, 16 bytes long.
 Data: <&#192;&#180; !!           > C0 B4 0E 21 21 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000221210EB4C0, 40 bytes long.
 Data: < c !!   &#160;&#201; !!   > 10 63 0E 21 21 02 00 00 A0 C9 0E 21 21 02 00 00 
{64} normal block at 0x00000221210E6DB0, 16 bytes long.
 Data: < &#234;!&#224;&#247;           > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221210E6A90, 16 bytes long.
 Data: <@&#233;!&#224;&#247;           > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221210E6CC0, 16 bytes long.
 Data: <&#248;W &#224;&#247;           > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221210E6540, 16 bytes long.
 Data: <&#216;W &#224;&#247;           > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221210E6E00, 16 bytes long.
 Data: <P  &#224;&#247;           > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000221210E6A40, 16 bytes long.
 Data: <0  &#224;&#247;           > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000221210E6720, 16 bytes long.
 Data: <&#224;  &#224;&#247;           > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000221210E62C0, 16 bytes long.
 Data: <   &#224;&#247;           > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000221210E6D60, 16 bytes long.
 Data: <p  &#224;&#247;           > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000221210E7210, 16 bytes long.
 Data: < &#192; &#224;&#247;           > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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