Task 38616049

Name JNK1_A13_A06_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND5847_1
Workunit 31568061
Created 17 Apr 2026, 18:15:27 UTC
Sent 17 Apr 2026, 18:16:12 UTC
Report deadline 22 Apr 2026, 18:16:12 UTC
Received 17 Apr 2026, 23:32:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 4 hours 12 min 47 sec
CPU time 2 hours 50 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.48 MB
Peak swap size 10.09 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:16:51 (21428): wrapper (7.9.26016): starting
04:16:51 (21428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
04:17:00 (21428): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:00 (21428): 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
08:28:52 (21428): C:/Windows/system32/cmd.exe exited; CPU time 10238.125000
08:28:52 (21428): 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: 141513811 bytes.
Dumping objects ->
{3835548} normal block at 0x000002BA8E6D7CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000002BA8E6D7580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000002BA8E6053B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835515} normal block at 0x000002BA8E605340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000002BA8E6052D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835473} normal block at 0x000002BA906C38C0, 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) : {3835460} normal block at 0x000002BA8E5FD920, 8 bytes long.
 Data: <  Y &#186;   > 00 00 59 8E BA 02 00 00 
{3834057} normal block at 0x000002BA8E5FD740, 8 bytes long.
 Data: <@5r &#186;   > 40 35 72 90 BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BA8E5F0A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BA8E5F1BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002BA8E605B90, 16 bytes long.
 Data: <&#216;m` &#186;           > D8 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BA8E605E10, 16 bytes long.
 Data: <&#176;m` &#186;           > B0 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BA8E6016B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002BA8E605EB0, 16 bytes long.
 Data: < m` &#186;           > 88 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BA8E606590, 16 bytes long.
 Data: <`m` &#186;           > 60 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BA8E606630, 16 bytes long.
 Data: <8m` &#186;           > 38 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BA8E606720, 16 bytes long.
 Data: < m` &#186;           > 10 6D 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA8E605030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002BA8E606220, 16 bytes long.
 Data: <X	_ &#186;           > 58 09 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BA8E601A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002BA8E606400, 16 bytes long.
 Data: <0	_ &#186;           > 30 09 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BA8E6063B0, 16 bytes long.
 Data: < 	_ &#186;           > 08 09 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BA8E606130, 16 bytes long.
 Data: <  _ &#186;           > E0 08 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA8E6061D0, 16 bytes long.
 Data: <&#184; _ &#186;           > B8 08 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA8E6069F0, 16 bytes long.
 Data: <  _ &#186;           > 90 08 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BA8E606360, 16 bytes long.
 Data: <h _ &#186;           > 68 08 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA8E6011D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002BA8E605FF0, 16 bytes long.
 Data: <@ _ &#186;           > 40 08 5F 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BA8E5F0840, 320 bytes long.
 Data: < _` &#186;   &#208; ` &#186;   > F0 5F 60 8E BA 02 00 00 D0 11 60 8E BA 02 00 00 
{276} normal block at 0x000002BA8E6069A0, 16 bytes long.
 Data: < l` &#186;           > F0 6C 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BA8E606540, 16 bytes long.
 Data: <&#200;l` &#186;           > C8 6C 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BA8E601950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002BA8E6060E0, 16 bytes long.
 Data: < l` &#186;           > A0 6C 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA8E600F90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002BA8E605FA0, 16 bytes long.
 Data: < k` &#186;           > E8 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BA8E605B40, 16 bytes long.
 Data: <&#192;k` &#186;           > C0 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BA8E605C80, 16 bytes long.
 Data: < k` &#186;           > 98 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BA8E6066D0, 16 bytes long.
 Data: <pk` &#186;           > 70 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BA8E606180, 16 bytes long.
 Data: <Hk` &#186;           > 48 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA8E605D70, 16 bytes long.
 Data: < k` &#186;           > 20 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BA8E606680, 16 bytes long.
 Data: < Q` &#186;           > F0 51 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BA8E6051F0, 40 bytes long.
 Data: < f` &#186;   &#192;8l &#186;   > 80 66 60 8E BA 02 00 00 C0 38 6C 90 BA 02 00 00 
{262} normal block at 0x000002BA8E6064A0, 16 bytes long.
 Data: < k` &#186;           > 00 6B 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BA8E606090, 16 bytes long.
 Data: <&#216;j` &#186;           > D8 6A 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BA8E601770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002BA8E605CD0, 16 bytes long.
 Data: <&#176;j` &#186;           > B0 6A 60 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BA8E606AB0, 992 bytes long.
 Data: <&#208;\` &#186;   p ` &#186;   > D0 5C 60 8E BA 02 00 00 70 17 60 8E BA 02 00 00 
{94} normal block at 0x000002BA8E6014D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002BA8E5FE0A0, 16 bytes long.
 Data: <@ ^ &#186;           > 40 E5 5E 8E BA 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002BA8E5EE540, 40 bytes long.
 Data: <  _ &#186;   &#208; ` &#186;   > A0 E0 5F 8E BA 02 00 00 D0 14 60 8E BA 02 00 00 
{69} normal block at 0x000002BA8E5FD6A0, 16 bytes long.
 Data: <   &#217;            > 80 EA 85 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BA8E5FDAB0, 16 bytes long.
 Data: <@  &#217;            > 40 E9 85 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BA8E5FD560, 16 bytes long.
 Data: < W &#217;            > F8 57 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BA8E5FD9C0, 16 bytes long.
 Data: <&#216;W &#217;            > D8 57 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BA8E5FD330, 16 bytes long.
 Data: <P  &#217;            > 50 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BA8E5FE140, 16 bytes long.
 Data: <0  &#217;            > 30 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BA8E5FDB50, 16 bytes long.
 Data: <   &#217;            > E0 02 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BA8E5FE050, 16 bytes long.
 Data: <   &#217;            > 10 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BA8E5FD2E0, 16 bytes long.
 Data: <p  &#217;            > 70 04 82 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BA8E5FE190, 16 bytes long.
 Data: < &#192; &#217;            > 18 C0 80 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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