Task 38612249

Name JNK1_A18_A12_r0_5-QUICO_ATM_OpenFF_JNK1-4-6-RND6243_0
Workunit 31564882
Created 16 Apr 2026, 4:45:52 UTC
Sent 16 Apr 2026, 4:45:54 UTC
Report deadline 21 Apr 2026, 4:45:54 UTC
Received 17 Apr 2026, 9:12:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642839
Run time 20 hours 25 min 4 sec
CPU time 20 hours 23 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,493.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 861.59 MB
Peak swap size 3.72 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:49:15 (8808): wrapper (7.9.26016): starting
14:49:15 (8808): 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
14:49:17 (8808): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:49:17 (8808): 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
11:12:21 (8808): C:/Windows/system32/cmd.exe exited; CPU time 73394.765625
11:12:21 (8808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 997577369 bytes.
Dumping objects ->
{3835449} normal block at 0x0000029C0F447430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000029C0F4473C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000029C0F446B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x0000029C0F446BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000029C0F447270, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x0000029C10E7D140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x0000029C10E73E60, 141 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) : {3835360} normal block at 0x0000029C0F4176C0, 8 bytes long.
 Data: <  = &#156;   > 00 00 3D 0F 9C 02 00 00 
{3834642} normal block at 0x0000029C10E74000, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000029C0F416F40, 8 bytes long.
 Data: <`k&#241; &#156;   > 60 6B F1 10 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029C0F422150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029C0F40B1E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029C0F423F00, 16 bytes long.
 Data: < CB &#156;           > 88 43 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029C0F4230F0, 16 bytes long.
 Data: <`CB &#156;           > 60 43 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C0F41C7A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000029C0F423640, 16 bytes long.
 Data: <8CB &#156;           > 38 43 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C0F4238C0, 16 bytes long.
 Data: < CB &#156;           > 10 43 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029C0F423E60, 16 bytes long.
 Data: <&#232;BB &#156;           > E8 42 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029C0F4230A0, 16 bytes long.
 Data: <&#192;BB &#156;           > C0 42 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029C0F41E510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029C0F423DC0, 16 bytes long.
 Data: <&#232;b@ &#156;           > E8 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C0F41C8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000029C0F423D20, 16 bytes long.
 Data: <&#192;b@ &#156;           > C0 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C0F423FF0, 16 bytes long.
 Data: < b@ &#156;           > 98 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029C0F423B40, 16 bytes long.
 Data: <pb@ &#156;           > 70 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029C0F4235A0, 16 bytes long.
 Data: <Hb@ &#156;           > 48 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029C0F423CD0, 16 bytes long.
 Data: < b@ &#156;           > 20 62 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029C0F423550, 16 bytes long.
 Data: <&#248;a@ &#156;           > F8 61 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029C0F41BCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029C0F423A00, 16 bytes long.
 Data: <&#208;a@ &#156;           > D0 61 40 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C0F4061D0, 320 bytes long.
 Data: < :B &#156;   &#192;&#188;A &#156;   > 00 3A 42 0F 9C 02 00 00 C0 BC 41 0F 9C 02 00 00 
{273} normal block at 0x0000029C0F4236E0, 16 bytes long.
 Data: <&#160;BB &#156;           > A0 42 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029C0F423AF0, 16 bytes long.
 Data: <xBB &#156;           > 78 42 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029C0F41BC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029C0F423AA0, 16 bytes long.
 Data: <PBB &#156;           > 50 42 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C0F41C080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000029C0F423500, 16 bytes long.
 Data: < AB &#156;           > 98 41 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C0F423BE0, 16 bytes long.
 Data: <pAB &#156;           > 70 41 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C0F4235F0, 16 bytes long.
 Data: <HAB &#156;           > 48 41 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029C0F423820, 16 bytes long.
 Data: < AB &#156;           > 20 41 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C0F423460, 16 bytes long.
 Data: <&#248;@B &#156;           > F8 40 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029C0F423D70, 16 bytes long.
 Data: <&#208;@B &#156;           > D0 40 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C0F423370, 16 bytes long.
 Data: < &#222;A &#156;           > 10 DE 41 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C0F41DE10, 40 bytes long.
 Data: <p3B &#156;   @&#209;&#231; &#156;   > 70 33 42 0F 9C 02 00 00 40 D1 E7 10 9C 02 00 00 
{259} normal block at 0x0000029C0F423690, 16 bytes long.
 Data: <&#176;@B &#156;           > B0 40 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C0F4234B0, 16 bytes long.
 Data: < @B &#156;           > 88 40 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029C0F41C500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000029C0F423410, 16 bytes long.
 Data: <`@B &#156;           > 60 40 42 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029C0F424060, 992 bytes long.
 Data: < 4B &#156;    &#197;A &#156;   > 10 34 42 0F 9C 02 00 00 00 C5 41 0F 9C 02 00 00 
{91} normal block at 0x0000029C0F41C440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000029C0F4175D0, 16 bytes long.
 Data: <&#160;&#228;A &#156;           > A0 E4 41 0F 9C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000029C0F41E4A0, 40 bytes long.
 Data: <&#208;uA &#156;   @&#196;A &#156;   > D0 75 41 0F 9C 02 00 00 40 C4 41 0F 9C 02 00 00 
{68} normal block at 0x0000029C0F417990, 16 bytes long.
 Data: < &#234;Y&#204;&#246;           > 80 EA 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029C0F417800, 16 bytes long.
 Data: <@&#233;Y&#204;&#246;           > 40 E9 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029C0F4177B0, 16 bytes long.
 Data: <&#248;WV&#204;&#246;           > F8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029C0F417AD0, 16 bytes long.
 Data: <&#216;WV&#204;&#246;           > D8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C0F417210, 16 bytes long.
 Data: <P V&#204;&#246;           > 50 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C0F417760, 16 bytes long.
 Data: <0 V&#204;&#246;           > 30 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C0F417B70, 16 bytes long.
 Data: <&#224; V&#204;&#246;           > E0 02 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029C0F417C60, 16 bytes long.
 Data: <  V&#204;&#246;           > 10 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029C0F417490, 16 bytes long.
 Data: <p V&#204;&#246;           > 70 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029C0F416EF0, 16 bytes long.
 Data: < &#192;T&#204;&#246;           > 18 C0 54 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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