Task 38612149

Name JNK1_A19_A14_r0_3-QUICO_ATM_OpenFF_JNK1-2-6-RND5172_0
Workunit 31564794
Created 16 Apr 2026, 3:36:57 UTC
Sent 16 Apr 2026, 3:36:59 UTC
Report deadline 21 Apr 2026, 3:36:59 UTC
Received 16 Apr 2026, 9:01:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 5 hours 5 min 1 sec
CPU time 5 hours 4 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.36 MB
Peak swap size 5.25 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:58:12 (19892): wrapper (7.9.26016): starting
22:58:12 (19892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
22:58:14 (19892): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:58:14 (19892): 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
04:01:35 (19892): C:/Windows/system32/cmd.exe exited; CPU time 18248.750000
04:01:35 (19892): 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: 321520577 bytes.
Dumping objects ->
{3835513} normal block at 0x000001579430D7F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000157942B50D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000157942B5060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000157942B4FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000157942B5450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000015795F04400, 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) : {3835425} normal block at 0x00000157942AD590, 8 bytes long.
 Data: <  !&#148;W   > 00 00 21 94 57 01 00 00 
{3833961} normal block at 0x00000157942AD720, 8 bytes long.
 Data: <&#240;D&#249;&#149;W   > F0 44 F9 95 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000157942A0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000157942A1F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000157942B6340, 16 bytes long.
 Data: < n+&#148;W           > 08 6E 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000157942B6070, 16 bytes long.
 Data: <&#224;m+&#148;W           > E0 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000157942B1D20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000157942B6610, 16 bytes long.
 Data: <&#184;m+&#148;W           > B8 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000157942B6200, 16 bytes long.
 Data: < m+&#148;W           > 90 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000157942B5B20, 16 bytes long.
 Data: <hm+&#148;W           > 68 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000157942B5FD0, 16 bytes long.
 Data: <@m+&#148;W           > 40 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000157942B5370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000157942B6A20, 16 bytes long.
 Data: <&#168;&#244;)&#148;W           > A8 F4 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000157942B1A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000157942B6020, 16 bytes long.
 Data: < &#244;)&#148;W           > 80 F4 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000157942B5E40, 16 bytes long.
 Data: <X&#244;)&#148;W           > 58 F4 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000157942B6890, 16 bytes long.
 Data: <0&#244;)&#148;W           > 30 F4 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000157942B6660, 16 bytes long.
 Data: < &#244;)&#148;W           > 08 F4 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000157942B6160, 16 bytes long.
 Data: <&#224;&#243;)&#148;W           > E0 F3 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000157942B65C0, 16 bytes long.
 Data: <&#184;&#243;)&#148;W           > B8 F3 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000157942B1600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000157942B63E0, 16 bytes long.
 Data: < &#243;)&#148;W           > 90 F3 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001579429F390, 320 bytes long.
 Data: <&#224;c+&#148;W     +&#148;W   > E0 63 2B 94 57 01 00 00 00 16 2B 94 57 01 00 00 
{276} normal block at 0x00000157942B5DF0, 16 bytes long.
 Data: < m+&#148;W           > 20 6D 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000157942B6700, 16 bytes long.
 Data: <&#248;l+&#148;W           > F8 6C 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000157942B13C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000157942B5CB0, 16 bytes long.
 Data: <&#208;l+&#148;W           > D0 6C 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000157942B1360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000157942B6520, 16 bytes long.
 Data: < l+&#148;W           > 18 6C 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000157942B66B0, 16 bytes long.
 Data: <&#240;k+&#148;W           > F0 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000157942B5D50, 16 bytes long.
 Data: <&#200;k+&#148;W           > C8 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000157942B5C10, 16 bytes long.
 Data: <&#160;k+&#148;W           > A0 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000157942B6840, 16 bytes long.
 Data: <xk+&#148;W           > 78 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000157942B6570, 16 bytes long.
 Data: <Pk+&#148;W           > 50 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000157942B5C60, 16 bytes long.
 Data: <&#192;T+&#148;W           > C0 54 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000157942B54C0, 40 bytes long.
 Data: <`\+&#148;W    D&#240;&#149;W   > 60 5C 2B 94 57 01 00 00 00 44 F0 95 57 01 00 00 
{262} normal block at 0x00000157942B5EE0, 16 bytes long.
 Data: <0k+&#148;W           > 30 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000157942B67F0, 16 bytes long.
 Data: < k+&#148;W           > 08 6B 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000157942B18A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000157942B69D0, 16 bytes long.
 Data: <&#224;j+&#148;W           > E0 6A 2B 94 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000157942B6AE0, 992 bytes long.
 Data: <&#208;i+&#148;W   &#160; +&#148;W   > D0 69 2B 94 57 01 00 00 A0 18 2B 94 57 01 00 00 
{94} normal block at 0x00000157942B1660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000157942ADA90, 16 bytes long.
 Data: <@&#225;)&#148;W           > 40 E1 29 94 57 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001579429E140, 40 bytes long.
 Data: < &#218;*&#148;W   ` +&#148;W   > 90 DA 2A 94 57 01 00 00 60 16 2B 94 57 01 00 00 
{71} normal block at 0x00000157942AD400, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000157942ADA40, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000157942AD310, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000157942AD8B0, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000157942AD630, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000157942AD9F0, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000157942AE260, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000157942ADAE0, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000157942ADFE0, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000157942ADBD0, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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