Task 38614281

Name JNK1_A19_A14_r0_1-QUICO_ATM_OpenFF_JNK1-4-6-RND9340_0
Workunit 31566653
Created 17 Apr 2026, 12:22:05 UTC
Sent 17 Apr 2026, 12:22:12 UTC
Report deadline 22 Apr 2026, 12:22:12 UTC
Received 18 Apr 2026, 14:21:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 9 hours 14 min 3 sec
CPU time 8 hours 54 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.97 MB
Peak swap size 5.22 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:18:58 (4112): wrapper (7.9.26016): starting
15:18:58 (4112): 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
15:19:21 (4112): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:19:21 (4112): 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 'D:\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 'D:\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
00:16:03 (4112): C:/Windows/system32/cmd.exe exited; CPU time 32048.750000
00:16:03 (4112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 437696715 bytes.
Dumping objects ->
{3835262} normal block at 0x000002312B6205F0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002312B620A50, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002312B620580, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000002312B620900, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002312B6207B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x000002312D09B740, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000002312D090280, 140 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) : {3835173} normal block at 0x000002312B616C10, 8 bytes long.
 Data: <  &#250;,1   > 00 00 FA 2C 31 02 00 00 
{3834553} normal block at 0x000002312D090350, 140 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 0x000002312B617250, 8 bytes long.
 Data: <@@ -1   > 40 40 18 2D 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002312B61F770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002312B605A60, 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 0x000002312B621060, 16 bytes long.
 Data: <86b+1           > 38 36 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002312B621970, 16 bytes long.
 Data: < 6b+1           > 10 36 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002312B61C580, 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 0x000002312B621010, 16 bytes long.
 Data: <&#232;5b+1           > E8 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002312B621B00, 16 bytes long.
 Data: <&#192;5b+1           > C0 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002312B620F20, 16 bytes long.
 Data: < 5b+1           > 98 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002312B621830, 16 bytes long.
 Data: <p5b+1           > 70 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002312B620660, 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 0x000002312B620E80, 16 bytes long.
 Data: <&#248;Y`+1           > F8 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002312B61CDC0, 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 0x000002312B621740, 16 bytes long.
 Data: <&#208;Y`+1           > D0 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002312B6213D0, 16 bytes long.
 Data: <&#168;Y`+1           > A8 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002312B620E30, 16 bytes long.
 Data: < Y`+1           > 80 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002312B620D90, 16 bytes long.
 Data: <XY`+1           > 58 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002312B6216F0, 16 bytes long.
 Data: <0Y`+1           > 30 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002312B6218D0, 16 bytes long.
 Data: < Y`+1           > 08 59 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002312B61D480, 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 0x000002312B6211A0, 16 bytes long.
 Data: <&#224;X`+1           > E0 58 60 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002312B6058E0, 320 bytes long.
 Data: <&#160; b+1    &#212;a+1   > A0 11 62 2B 31 02 00 00 80 D4 61 2B 31 02 00 00 
{269} normal block at 0x000002312B621560, 16 bytes long.
 Data: <P5b+1           > 50 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002312B6212E0, 16 bytes long.
 Data: <(5b+1           > 28 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002312B61CA00, 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 0x000002312B621CE0, 16 bytes long.
 Data: < 5b+1           > 00 35 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002312B61C760, 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 0x000002312B620FC0, 16 bytes long.
 Data: <H4b+1           > 48 34 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002312B621240, 16 bytes long.
 Data: < 4b+1           > 20 34 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002312B6214C0, 16 bytes long.
 Data: <&#248;3b+1           > F8 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002312B6219C0, 16 bytes long.
 Data: <&#208;3b+1           > D0 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002312B621AB0, 16 bytes long.
 Data: <&#168;3b+1           > A8 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002312B620F70, 16 bytes long.
 Data: < 3b+1           > 80 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002312B620DE0, 16 bytes long.
 Data: <  b+1           > 90 08 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002312B620890, 40 bytes long.
 Data: <&#224; b+1   @&#183;	-1   > E0 0D 62 2B 31 02 00 00 40 B7 09 2D 31 02 00 00 
{255} normal block at 0x000002312B6216A0, 16 bytes long.
 Data: <`3b+1           > 60 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002312B621BA0, 16 bytes long.
 Data: <83b+1           > 38 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002312B61CA60, 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 0x000002312B621290, 16 bytes long.
 Data: < 3b+1           > 10 33 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002312B623310, 992 bytes long.
 Data: <  b+1   `&#202;a+1   > 90 12 62 2B 31 02 00 00 60 CA 61 2B 31 02 00 00 
{87} normal block at 0x000002312B61CBE0, 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 0x000002312B616800, 16 bytes long.
 Data: <@ b+1           > 40 07 62 2B 31 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002312B620740, 40 bytes long.
 Data: < ha+1   &#224;&#203;a+1   > 00 68 61 2B 31 02 00 00 E0 CB 61 2B 31 02 00 00 
{64} normal block at 0x000002312B6169E0, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002312B616490, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002312B616990, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002312B616760, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002312B6164E0, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002312B617160, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002312B6172F0, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002312B616940, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002312B617070, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002312B616BC0, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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