Task 38607624

Name JNK1_A13_A15_r0_4-QUICO_ATM_OpenFF_JNK1-1-6-RND8077_0
Workunit 31561083
Created 14 Apr 2026, 12:15:52 UTC
Sent 14 Apr 2026, 12:15:59 UTC
Report deadline 19 Apr 2026, 12:15:59 UTC
Received 16 Apr 2026, 11:42:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 22 hours 26 min 22 sec
CPU time 21 hours 20 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.15 MB
Peak swap size 6.72 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:17:18 (9152): wrapper (7.9.26016): starting
09:17:18 (9152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
09:17:26 (9152): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:17:26 (9152): 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\9\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\9\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
07:40:50 (9152): C:/Windows/system32/cmd.exe exited; CPU time 76857.109375
07:40:50 (9152): 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: 1004131301 bytes.
Dumping objects ->
{3835203} normal block at 0x000001F4F277E2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001F4F277DAE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001F4F277DE60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001F4F277D990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001F4F269BD90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001F4F419C0F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x000001F4F41FD0C0, 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) : {3835114} normal block at 0x000001F4F269F0B0, 8 bytes long.
 Data: <  d&#242;&#244;   > 00 00 64 F2 F4 01 00 00 
{3834517} normal block at 0x000001F4F41FD430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000001F4F269EFC0, 8 bytes long.
 Data: <p&#164;h&#242;&#244;   > 70 A4 68 F2 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001F4F26A0D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F4F2685AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001F4F2696FC0, 16 bytes long.
 Data: <h"j&#242;&#244;           > 68 22 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4F2696F70, 16 bytes long.
 Data: <@"j&#242;&#244;           > 40 22 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4F269D5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001F4F2697650, 16 bytes long.
 Data: < "j&#242;&#244;           > 18 22 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4F2696D40, 16 bytes long.
 Data: <&#240;!j&#242;&#244;           > F0 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4F2696F20, 16 bytes long.
 Data: <&#200;!j&#242;&#244;           > C8 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4F2697510, 16 bytes long.
 Data: <&#160;!j&#242;&#244;           > A0 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4F269B7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001F4F2696CF0, 16 bytes long.
 Data: <8Zh&#242;&#244;           > 38 5A 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4F269CF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001F4F26974C0, 16 bytes long.
 Data: < Zh&#242;&#244;           > 10 5A 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4F2696ED0, 16 bytes long.
 Data: <&#232;Yh&#242;&#244;           > E8 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4F2696CA0, 16 bytes long.
 Data: <&#192;Yh&#242;&#244;           > C0 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4F2697470, 16 bytes long.
 Data: < Yh&#242;&#244;           > 98 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4F269EF20, 16 bytes long.
 Data: <pYh&#242;&#244;           > 70 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4F269ED40, 16 bytes long.
 Data: <HYh&#242;&#244;           > 48 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4F269CE20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001F4F269EE30, 16 bytes long.
 Data: < Yh&#242;&#244;           > 20 59 68 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4F2685920, 320 bytes long.
 Data: <0&#238;i&#242;&#244;    &#206;i&#242;&#244;   > 30 EE 69 F2 F4 01 00 00 20 CE 69 F2 F4 01 00 00 
{265} normal block at 0x000001F4F269F2E0, 16 bytes long.
 Data: < !j&#242;&#244;           > 80 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4F269F290, 16 bytes long.
 Data: <X!j&#242;&#244;           > 58 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4F269D6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001F4F269ECF0, 16 bytes long.
 Data: <0!j&#242;&#244;           > 30 21 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4F269D360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001F4F269F420, 16 bytes long.
 Data: <x j&#242;&#244;           > 78 20 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4F269F3D0, 16 bytes long.
 Data: <P j&#242;&#244;           > 50 20 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4F269EF70, 16 bytes long.
 Data: <( j&#242;&#244;           > 28 20 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4F269EDE0, 16 bytes long.
 Data: <  j&#242;&#244;           > 00 20 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F4F269F240, 16 bytes long.
 Data: <&#216; j&#242;&#244;           > D8 1F 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F4F269EED0, 16 bytes long.
 Data: <&#176; j&#242;&#244;           > B0 1F 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F4F269F060, 16 bytes long.
 Data: < &#182;i&#242;&#244;           > 90 B6 69 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F4F269B690, 40 bytes long.
 Data: <`&#240;i&#242;&#244;   &#240;&#192; &#244;&#244;   > 60 F0 69 F2 F4 01 00 00 F0 C0 19 F4 F4 01 00 00 
{251} normal block at 0x000001F4F269F1F0, 16 bytes long.
 Data: <  j&#242;&#244;           > 90 1F 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F4F269EE80, 16 bytes long.
 Data: <h j&#242;&#244;           > 68 1F 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F4F269CDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001F4F269F010, 16 bytes long.
 Data: <@ j&#242;&#244;           > 40 1F 6A F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001F4F26A1F40, 992 bytes long.
 Data: < &#240;i&#242;&#244;   &#192;&#205;i&#242;&#244;   > 10 F0 69 F2 F4 01 00 00 C0 CD 69 F2 F4 01 00 00 
{83} normal block at 0x000001F4F269D480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001F4F26968E0, 16 bytes long.
 Data: <&#192;&#184;i&#242;&#244;           > C0 B8 69 F2 F4 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001F4F269B8C0, 40 bytes long.
 Data: <&#224;hi&#242;&#244;    &#212;i&#242;&#244;   > E0 68 69 F2 F4 01 00 00 80 D4 69 F2 F4 01 00 00 
{60} normal block at 0x000001F4F2697380, 16 bytes long.
 Data: < &#234;&#214;&#150;&#247;           > 80 EA D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F4F2696DE0, 16 bytes long.
 Data: <@&#233;&#214;&#150;&#247;           > 40 E9 D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F4F2696A20, 16 bytes long.
 Data: <&#248;W&#211;&#150;&#247;           > F8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F4F2697060, 16 bytes long.
 Data: <&#216;W&#211;&#150;&#247;           > D8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F4F2696E30, 16 bytes long.
 Data: <P &#211;&#150;&#247;           > 50 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F4F26976F0, 16 bytes long.
 Data: <0 &#211;&#150;&#247;           > 30 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F4F26976A0, 16 bytes long.
 Data: <&#224; &#211;&#150;&#247;           > E0 02 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F4F26972E0, 16 bytes long.
 Data: <  &#211;&#150;&#247;           > 10 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F4F2697740, 16 bytes long.
 Data: <p &#211;&#150;&#247;           > 70 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001F4F2697600, 16 bytes long.
 Data: < &#192;&#209;&#150;&#247;           > 18 C0 D1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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