Task 38621424

Name	JNK1_A01_A08_r0_4-QUICO_ATM_OpenFF_JNK1-5-6-RND4534_0
Workunit	31572301
Created	20 Apr 2026, 9:30:44 UTC
Sent	20 Apr 2026, 9:30:48 UTC
Report deadline	25 Apr 2026, 9:30:48 UTC
Received	20 Apr 2026, 15:25:09 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648183
Run time	4 hours 16 min 22 sec
CPU time	4 hours 16 min 22 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	22,863.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	684.69 MB
Peak swap size	6.90 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:32:20 (10656): wrapper (7.9.26016): starting
05:32:20 (10656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A08_0.pdb
QB_A01_A08_0.xml
QB_A01_A08.inpcrd
QB_A01_A08_input.yaml
QB_A01_A08.pdb
QB_A01_A08.prmtop
QB_A01_A08_sys.xml
run.bat
run.sh
05:32:21 (10656): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:32:21 (10656): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000001B4B42DD540, 8 bytes long.
 Data: <  s     > 00 00 73 B4 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001B4B42CD820, 1080 bytes long.
 Data: < X              > F4 58 00 00 CD CD CD CD AC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B4B42D0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:10:14 (26240): wrapper (7.9.26016): starting
07:10:14 (26240): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000194D85A5F80, 8 bytes long.
 Data: <        > 00 00 F6 D9 94 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000194D85A51A0, 1080 bytes long.
 Data: <pf              > 70 66 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
07:40:15 (27864): wrapper (7.9.26016): starting
07:40:15 (27864): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x000001C2BF175C60, 8 bytes long.
 Data: <  b     > 00 00 62 BF C2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001C2BF1751A0, 1080 bytes long.
 Data: < c              > 18 63 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
08:16:27 (22944): wrapper (7.9.26016): starting
08:16:27 (22944): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:24:45 (22944): C:/Windows/system32/cmd.exe exited; CPU time 11595.218750
11:24:45 (22944): 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: 180982482 bytes.
Dumping objects ->
{1534} normal block at 0x000001FA889C1040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x000001FA889C14A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x000001FA889C13C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1501} normal block at 0x000001FA889C1430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x000001FA889C1270, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1459} normal block at 0x000001FA889AF3C0, 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) : {1446} normal block at 0x000001FA889C5BC0, 8 bytes long.
 Data: <        > 00 00 99 88 FA 01 00 00 
{307} normal block at 0x000001FA889C6430, 8 bytes long.
 Data: < Q      > A0 51 9C 88 FA 01 00 00 
{298} normal block at 0x000001FA889B1D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FA889C5AD0, 16 bytes long.
 Data: < j              > E8 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FA889C5DF0, 16 bytes long.
 Data: < j              > C0 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FA889BF830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FA889C5EE0, 16 bytes long.
 Data: < j              > 98 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA889C5A80, 16 bytes long.
 Data: <pj              > 70 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FA889C63E0, 16 bytes long.
 Data: <Hj              > 48 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA889C6070, 16 bytes long.
 Data: < j              > 20 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA889C0FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FA889C5E90, 16 bytes long.
 Data: <X               > 58 08 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA889BF8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FA889C62F0, 16 bytes long.
 Data: <0               > 30 08 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA889C62A0, 16 bytes long.
 Data: <                > 08 08 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FA889C6340, 16 bytes long.
 Data: <                > E0 07 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA889C5A30, 16 bytes long.
 Data: <                > B8 07 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA889C6390, 16 bytes long.
 Data: <                > 90 07 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA889C6020, 16 bytes long.
 Data: <h               > 68 07 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA889BF770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FA889C6250, 16 bytes long.
 Data: <@               > 40 07 9B 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA889B0740, 320 bytes long.
 Data: <Pb      p       > 50 62 9C 88 FA 01 00 00 70 F7 9B 88 FA 01 00 00 
{277} normal block at 0x000001FA889C6520, 16 bytes long.
 Data: < j              > 00 6A 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA889C5D00, 16 bytes long.
 Data: < i              > D8 69 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA889BFA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FA889C58A0, 16 bytes long.
 Data: < i              > B0 69 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA889BFCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FA889C5DA0, 16 bytes long.
 Data: < h              > F8 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA889C6200, 16 bytes long.
 Data: < h              > D0 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FA889C61B0, 16 bytes long.
 Data: < h              > A8 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA889C66B0, 16 bytes long.
 Data: < h              > 80 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA889C5FD0, 16 bytes long.
 Data: <Xh              > 58 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA889C5990, 16 bytes long.
 Data: <0h              > 30 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FA889C5800, 16 bytes long.
 Data: <`               > 60 0F 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA889C0F60, 40 bytes long.
 Data: < X              > 00 58 9C 88 FA 01 00 00 C0 F3 9A 88 FA 01 00 00 
{263} normal block at 0x000001FA889C6750, 16 bytes long.
 Data: < h              > 10 68 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA889C6160, 16 bytes long.
 Data: < g              > E8 67 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA889C0190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FA889C65C0, 16 bytes long.
 Data: < g              > C0 67 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA889C67C0, 992 bytes long.
 Data: < e              > C0 65 9C 88 FA 01 00 00 90 01 9C 88 FA 01 00 00 
{95} normal block at 0x000001FA889BF650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FA889BE0D0, 16 bytes long.
 Data: <                > F0 0E 9C 88 FA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FA889C0EF0, 40 bytes long.
 Data: <        P       > D0 E0 9B 88 FA 01 00 00 50 F6 9B 88 FA 01 00 00 
{72} normal block at 0x000001FA889BDFE0, 16 bytes long.
 Data: <                > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FA889BDF40, 16 bytes long.
 Data: <@               > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FA889BD270, 16 bytes long.
 Data: < W              > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FA889BDF90, 16 bytes long.
 Data: < W              > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA889BDC70, 16 bytes long.
 Data: <P               > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA889BDC20, 16 bytes long.
 Data: <0               > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA889BDB30, 16 bytes long.
 Data: <                > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA889BD3B0, 16 bytes long.
 Data: <                > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA889BDB80, 16 bytes long.
 Data: <p               > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA889BDEF0, 16 bytes long.
 Data: <                > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>