Task 38620729

Name JNK1_A08_A11_r0_3-QUICO_ATM_OpenFF_JNK1-5-6-RND5041_0
Workunit 31571848
Created 19 Apr 2026, 11:39:23 UTC
Sent 19 Apr 2026, 11:39:29 UTC
Report deadline 24 Apr 2026, 11:39:29 UTC
Received 20 Apr 2026, 12:35:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 36 min 45 sec
CPU time 4 hours 35 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.55 MB
Peak swap size 6.88 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:40:38 (37860): wrapper (7.9.26016): starting
06:40:38 (37860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A11_0.pdb
QB_A08_A11_0.xml
QB_A08_A11.inpcrd
QB_A08_A11_input.yaml
QB_A08_A11.pdb
QB_A08_A11.prmtop
QB_A08_A11_sys.xml
run.bat
run.sh
06:40:39 (37860): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:40:39 (37860): 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
11:16:37 (37860): C:/Windows/system32/cmd.exe exited; CPU time 16555.609375
11:16:37 (37860): 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: 319527115 bytes.
Dumping objects ->
{3835570} normal block at 0x000001EAAB2A1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001EAAB2A1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001EAAB2A0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001EAAB2A0A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001EAAB2A0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001EAAB397B90, 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) : {3835482} normal block at 0x000001EAA97FBED0, 8 bytes long.
 Data: <  &#177;&#169;&#234;   > 00 00 B1 A9 EA 01 00 00 
{3833973} normal block at 0x000001EAA97FBE30, 8 bytes long.
 Data: < gB&#171;&#234;   > 90 67 42 AB EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EAA97F1460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EAA97F2500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EAA98088D0, 16 bytes long.
 Data: < &#142; &#169;&#234;           > 98 8E 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EAA9808AB0, 16 bytes long.
 Data: <p&#142; &#169;&#234;           > 70 8E 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EAA9800AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EAA9807E30, 16 bytes long.
 Data: <H&#142; &#169;&#234;           > 48 8E 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EAA9808A60, 16 bytes long.
 Data: < &#142; &#169;&#234;           > 20 8E 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EAA98081F0, 16 bytes long.
 Data: <&#248;  &#169;&#234;           > F8 8D 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EAA9807E80, 16 bytes long.
 Data: <&#208;  &#169;&#234;           > D0 8D 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EAA9803230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EAA9808740, 16 bytes long.
 Data: <H&#254;~&#169;&#234;           > 48 FE 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EAA9800A60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EAA98082E0, 16 bytes long.
 Data: < &#254;~&#169;&#234;           > 20 FE 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EAA98086F0, 16 bytes long.
 Data: <&#248;&#253;~&#169;&#234;           > F8 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAA9808010, 16 bytes long.
 Data: <&#208;&#253;~&#169;&#234;           > D0 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAA9808880, 16 bytes long.
 Data: <&#168;&#253;~&#169;&#234;           > A8 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EAA9807CA0, 16 bytes long.
 Data: < &#253;~&#169;&#234;           > 80 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EAA9808A10, 16 bytes long.
 Data: <X&#253;~&#169;&#234;           > 58 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAA9801840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EAA9807D90, 16 bytes long.
 Data: <0&#253;~&#169;&#234;           > 30 FD 7E A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EAA97EFD30, 320 bytes long.
 Data: < } &#169;&#234;   @  &#169;&#234;   > 90 7D 80 A9 EA 01 00 00 40 18 80 A9 EA 01 00 00 
{282} normal block at 0x000001EAA98086A0, 16 bytes long.
 Data: <&#176;  &#169;&#234;           > B0 8D 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAA98081A0, 16 bytes long.
 Data: <   &#169;&#234;           > 88 8D 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EAA98015A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EAA9808830, 16 bytes long.
 Data: <`  &#169;&#234;           > 60 8D 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAA9801480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EAA9808650, 16 bytes long.
 Data: <&#168;&#140; &#169;&#234;           > A8 8C 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EAA98085B0, 16 bytes long.
 Data: < &#140; &#169;&#234;           > 80 8C 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAA9808560, 16 bytes long.
 Data: <X&#140; &#169;&#234;           > 58 8C 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EAA9807D40, 16 bytes long.
 Data: <0&#140; &#169;&#234;           > 30 8C 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAA9808510, 16 bytes long.
 Data: < &#140; &#169;&#234;           > 08 8C 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EAA9807C00, 16 bytes long.
 Data: <&#224;&#139; &#169;&#234;           > E0 8B 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EAA9808470, 16 bytes long.
 Data: <P1 &#169;&#234;           > 50 31 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EAA9803150, 40 bytes long.
 Data: <p&#132; &#169;&#234;    {9&#171;&#234;   > 70 84 80 A9 EA 01 00 00 90 7B 39 AB EA 01 00 00 
{268} normal block at 0x000001EAA98087E0, 16 bytes long.
 Data: <&#192;&#139; &#169;&#234;           > C0 8B 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EAA9808790, 16 bytes long.
 Data: < &#139; &#169;&#234;           > 98 8B 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAA9801000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EAA98089C0, 16 bytes long.
 Data: <p&#139; &#169;&#234;           > 70 8B 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAA9808B70, 992 bytes long.
 Data: <&#192;&#137; &#169;&#234;      &#169;&#234;   > C0 89 80 A9 EA 01 00 00 00 10 80 A9 EA 01 00 00 
{100} normal block at 0x000001EAA9800D00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EAA97FBAC0, 16 bytes long.
 Data: < 0 &#169;&#234;           > 00 30 80 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EAA9803000, 40 bytes long.
 Data: <&#192;&#186; &#169;&#234;      &#169;&#234;   > C0 BA 7F A9 EA 01 00 00 00 0D 80 A9 EA 01 00 00 
{77} normal block at 0x000001EAA97FB520, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EAA97FC290, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EAA97FBDE0, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EAA97FBA20, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EAA97FC2E0, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EAA97FC100, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EAA97FB9D0, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EAA97FB980, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EAA97FB930, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EAA97FBD40, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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