Task 38612782

Name JNK1_A13_A15_r0_4-QUICO_ATM_OpenFF_JNK1-2-6-RND8077_0
Workunit 31565354
Created 16 Apr 2026, 11:42:35 UTC
Sent 16 Apr 2026, 11:42:43 UTC
Report deadline 21 Apr 2026, 11:42:43 UTC
Received 16 Apr 2026, 18:45:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 5 hours 21 min 59 sec
CPU time 5 hours 21 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.66 MB
Peak swap size 6.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:30:30 (15936): wrapper (7.9.26016): starting
15:30:30 (15936): 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
15:30:31 (15936): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:30:31 (15936): 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
20:44:52 (15936): C:/Windows/system32/cmd.exe exited; CPU time 19319.218750
20:44:52 (15936): 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: 211348659 bytes.
Dumping objects ->
{3835276} normal block at 0x0000026D2AE514F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000026D2AE51020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000026D2AE50A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000026D2AE51560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000026D2AE51250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000026D2AEFB1D0, 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) : {3835188} normal block at 0x0000026D293B69B0, 8 bytes long.
 Data: <  5)m   > 00 00 35 29 6D 02 00 00 
{3833947} normal block at 0x0000026D293B6E60, 8 bytes long.
 Data: <Pj&#249;*m   > 50 6A F9 2A 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000026D293C11C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026D293AAB60, 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 0x0000026D293C2BB0, 16 bytes long.
 Data: <&#248;7<)m           > F8 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026D293C22A0, 16 bytes long.
 Data: <&#208;7<)m           > D0 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026D293BD5F0, 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 0x0000026D293C2660, 16 bytes long.
 Data: <&#168;7<)m           > A8 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D293C2250, 16 bytes long.
 Data: < 7<)m           > 80 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026D293C2B60, 16 bytes long.
 Data: <X7<)m           > 58 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026D293C2B10, 16 bytes long.
 Data: <07<)m           > 30 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026D293BB320, 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 0x0000026D293C2160, 16 bytes long.
 Data: < &#198;;)m           > 08 C6 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026D293BCF30, 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 0x0000026D293C2F20, 16 bytes long.
 Data: <&#224;&#197;;)m           > E0 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026D293C2520, 16 bytes long.
 Data: <&#184;&#197;;)m           > B8 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026D293C2840, 16 bytes long.
 Data: < &#197;;)m           > 90 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D293C2A20, 16 bytes long.
 Data: <h&#197;;)m           > 68 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026D293C24D0, 16 bytes long.
 Data: <@&#197;;)m           > 40 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D293C2DE0, 16 bytes long.
 Data: < &#197;;)m           > 18 C5 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026D293BD290, 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 0x0000026D293C2200, 16 bytes long.
 Data: <&#240;&#196;;)m           > F0 C4 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026D293BC4F0, 320 bytes long.
 Data: < "<)m    &#210;;)m   > 00 22 3C 29 6D 02 00 00 90 D2 3B 29 6D 02 00 00 
{269} normal block at 0x0000026D293C28E0, 16 bytes long.
 Data: < 7<)m           > 10 37 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026D293C2110, 16 bytes long.
 Data: <&#232;6<)m           > E8 36 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026D293BCA50, 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 0x0000026D293C27F0, 16 bytes long.
 Data: <&#192;6<)m           > C0 36 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026D293BD4D0, 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 0x0000026D293C2A70, 16 bytes long.
 Data: < 6<)m           > 08 36 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026D293C2D40, 16 bytes long.
 Data: <&#224;5<)m           > E0 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026D293C25C0, 16 bytes long.
 Data: <&#184;5<)m           > B8 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026D293C26B0, 16 bytes long.
 Data: < 5<)m           > 90 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026D293C2430, 16 bytes long.
 Data: <h5<)m           > 68 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026D293C23E0, 16 bytes long.
 Data: <@5<)m           > 40 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026D293C2AC0, 16 bytes long.
 Data: <&#176;&#178;;)m           > B0 B2 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026D293BB2B0, 40 bytes long.
 Data: <&#192;*<)m   &#208;&#177;&#239;*m   > C0 2A 3C 29 6D 02 00 00 D0 B1 EF 2A 6D 02 00 00 
{255} normal block at 0x0000026D293C3060, 16 bytes long.
 Data: < 5<)m           > 20 35 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026D293C29D0, 16 bytes long.
 Data: <&#248;4<)m           > F8 34 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026D293BCB70, 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 0x0000026D293C2CA0, 16 bytes long.
 Data: <&#208;4<)m           > D0 34 3C 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026D293C34D0, 992 bytes long.
 Data: <&#160;,<)m   p&#203;;)m   > A0 2C 3C 29 6D 02 00 00 70 CB 3B 29 6D 02 00 00 
{87} normal block at 0x0000026D293BD530, 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 0x0000026D293B68C0, 16 bytes long.
 Data: <&#224;&#180;;)m           > E0 B4 3B 29 6D 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000026D293BB4E0, 40 bytes long.
 Data: <&#192;h;)m   0&#213;;)m   > C0 68 3B 29 6D 02 00 00 30 D5 3B 29 6D 02 00 00 
{64} normal block at 0x0000026D293B6C30, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026D293B72C0, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026D293B7180, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026D293B6FA0, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026D293B6AA0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026D293B6CD0, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026D293B7400, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026D293B7360, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026D293B6870, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026D293B6550, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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