Task 38606385

Name	JNK1_A18_A12_r0_5-QUICO_ATM_OpenFF_JNK1-0-6-RND6243_0
Workunit	31560178
Created	14 Apr 2026, 8:01:21 UTC
Sent	14 Apr 2026, 8:01:27 UTC
Report deadline	19 Apr 2026, 8:01:27 UTC
Received	15 Apr 2026, 5:25:14 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638290
Run time	3 hours 28 min 3 sec
CPU time	3 hours 28 min 3 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	52,232.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	707.63 MB
Peak swap size	13.06 GB
Peak disk usage	3.04 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:48:55 (30788): wrapper (7.9.26016): starting
20:48:55 (30788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
20:48:56 (30788): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:48:56 (30788): 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.
21:55:32 (21568): wrapper (7.9.26016): starting
21:55:32 (21568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x000002D86E2E5610, 8 bytes long.
 Data: <  +n    > 00 00 2B 6E D8 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002D86E2E41C0, 1080 bytes long.
 Data: < n              > E8 6E 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
21:58:08 (15532): wrapper (7.9.26016): starting
21:58:08 (15532): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x000001DD8CBC5C50, 8 bytes long.
 Data: <        > 00 00 B6 8C DD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001DD8CBC41C0, 1080 bytes long.
 Data: < n              > AC 6E 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
Object dump complete.
21:58:56 (27256): wrapper (7.9.26016): starting
21:58:56 (27256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
01:23:37 (27256): C:/Windows/system32/cmd.exe exited; CPU time 12483.828125
01:23:37 (27256): 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: 215655973 bytes.
Dumping objects ->
{1615} normal block at 0x00000292CFE64820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1604} normal block at 0x00000292CFE64C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x00000292CFE646D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1582} normal block at 0x00000292CFE64660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1571} normal block at 0x00000292CFE64900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1540} normal block at 0x00000292CFE4FA20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x00000292CFE4D2F0, 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) : {1526} normal block at 0x00000292CFE66380, 8 bytes long.
 Data: <        > 00 00 DE CF 92 02 00 00 
{908} normal block at 0x00000292CFE51560, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x00000292CFE66330, 8 bytes long.
 Data: < h      > 10 68 E6 CF 92 02 00 00 
{293} normal block at 0x00000292CFE51860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000292CFE65F20, 16 bytes long.
 Data: < g              > 18 67 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000292CFE65C00, 16 bytes long.
 Data: < f              > F0 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000292CFE60EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000292CFE65980, 16 bytes long.
 Data: < f              > C8 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292CFE65BB0, 16 bytes long.
 Data: < f              > A0 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000292CFE65F70, 16 bytes long.
 Data: <xf              > 78 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000292CFE66010, 16 bytes long.
 Data: <Pf              > 50 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000292CFE64B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000292CFE66290, 16 bytes long.
 Data: <                > F8 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000292CFE60E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000292CFE66150, 16 bytes long.
 Data: <                > D0 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000292CFE65C50, 16 bytes long.
 Data: <                > A8 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000292CFE65B60, 16 bytes long.
 Data: <                > 80 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000292CFE65AC0, 16 bytes long.
 Data: <X               > 58 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000292CFE65750, 16 bytes long.
 Data: <0               > 30 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000292CFE661A0, 16 bytes long.
 Data: <                > 08 F5 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000292CFE60770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000292CFE65E80, 16 bytes long.
 Data: <                > E0 F4 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000292CFE4F4E0, 320 bytes long.
 Data: < ^      p       > 80 5E E6 CF 92 02 00 00 70 07 E6 CF 92 02 00 00 
{272} normal block at 0x00000292CFE65930, 16 bytes long.
 Data: <0f              > 30 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000292CFE65660, 16 bytes long.
 Data: < f              > 08 66 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000292CFE61310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000292CFE65700, 16 bytes long.
 Data: < e              > E0 65 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000292CFE60E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000292CFE658E0, 16 bytes long.
 Data: <(e              > 28 65 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000292CFE662E0, 16 bytes long.
 Data: < e              > 00 65 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000292CFE66240, 16 bytes long.
 Data: < d              > D8 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000292CFE65610, 16 bytes long.
 Data: < d              > B0 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000292CFE661F0, 16 bytes long.
 Data: < d              > 88 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000292CFE65CF0, 16 bytes long.
 Data: <`d              > 60 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000292CFE657F0, 16 bytes long.
 Data: <@G              > 40 47 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000292CFE64740, 40 bytes long.
 Data: < W              > F0 57 E6 CF 92 02 00 00 20 FA E4 CF 92 02 00 00 
{258} normal block at 0x00000292CFE655C0, 16 bytes long.
 Data: <@d              > 40 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000292CFE65FC0, 16 bytes long.
 Data: < d              > 18 64 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000292CFE611F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000292CFE657A0, 16 bytes long.
 Data: < c              > F0 63 E6 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000292CFE663F0, 992 bytes long.
 Data: < W              > A0 57 E6 CF 92 02 00 00 F0 11 E6 CF 92 02 00 00 
{90} normal block at 0x00000292CFE60D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000292CFE5D320, 16 bytes long.
 Data: <                > 90 C6 E4 CF 92 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000292CFE4C690, 40 bytes long.
 Data: <                > 20 D3 E5 CF 92 02 00 00 10 0D E6 CF 92 02 00 00 
{67} normal block at 0x00000292CFE5DA00, 16 bytes long.
 Data: <                > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000292CFE5DBE0, 16 bytes long.
 Data: <@               > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000292CFE5D730, 16 bytes long.
 Data: < W              > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000292CFE5CF10, 16 bytes long.
 Data: < W              > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000292CFE5D4B0, 16 bytes long.
 Data: <P               > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000292CFE5D9B0, 16 bytes long.
 Data: <0               > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000292CFE5DC80, 16 bytes long.
 Data: <                > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000292CFE5D230, 16 bytes long.
 Data: <                > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000292CFE5DB40, 16 bytes long.
 Data: <p               > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000292CFE5D960, 16 bytes long.
 Data: <                > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>