Task 38613398

Name JNK1_A19_A14_r0_2-QUICO_ATM_OpenFF_JNK1-4-6-RND1329_0
Workunit 31565887
Created 16 Apr 2026, 19:35:18 UTC
Sent 16 Apr 2026, 19:35:28 UTC
Report deadline 21 Apr 2026, 19:35:28 UTC
Received 17 Apr 2026, 0:16:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 40 min 2 sec
CPU time 4 hours 39 min 49 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 692.04 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>
14:36:19 (18640): wrapper (7.9.26016): starting
14:36:19 (18640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
14:36:20 (18640): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:36:20 (18640): 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
19:15:42 (18640): C:/Windows/system32/cmd.exe exited; CPU time 16789.296875
19:15:42 (18640): 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: 321358451 bytes.
Dumping objects ->
{3835570} normal block at 0x00000273AD2E1560, 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 0x00000273AD2E08B0, 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 0x00000273AD2E0E60, 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 0x00000273AD2E15D0, 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 0x00000273AD2E0F40, 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 0x00000273AD3F5640, 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 0x00000273AB6EBAC0, 8 bytes long.
 Data: <  &#192;&#171;s   > 00 00 C0 AB 73 02 00 00 
{3833973} normal block at 0x00000273AB6EB6B0, 8 bytes long.
 Data: <&#176;XH&#173;s   > B0 58 48 AD 73 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000273AB6E2220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000273AB6DF160, 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 0x00000273AB6F6CB0, 16 bytes long.
 Data: <&#168;yo&#171;s           > A8 79 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000273AB6F74D0, 16 bytes long.
 Data: < yo&#171;s           > 80 79 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000273AB6F0BE0, 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 0x00000273AB6F68A0, 16 bytes long.
 Data: <Xyo&#171;s           > 58 79 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000273AB6F6C10, 16 bytes long.
 Data: <0yo&#171;s           > 30 79 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000273AB6F6B70, 16 bytes long.
 Data: < yo&#171;s           > 08 79 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000273AB6F6DF0, 16 bytes long.
 Data: <&#224;xo&#171;s           > E0 78 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000273AB6F3010, 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 0x00000273AB6F7200, 16 bytes long.
 Data: <&#168; n&#171;s           > A8 17 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000273AB6F02E0, 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 0x00000273AB6F69E0, 16 bytes long.
 Data: <  n&#171;s           > 80 17 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000273AB6F7250, 16 bytes long.
 Data: <X n&#171;s           > 58 17 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000273AB6F6A30, 16 bytes long.
 Data: <0 n&#171;s           > 30 17 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000273AB6F6E40, 16 bytes long.
 Data: <  n&#171;s           > 08 17 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000273AB6F7480, 16 bytes long.
 Data: <&#224; n&#171;s           > E0 16 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000273AB6F7430, 16 bytes long.
 Data: <&#184; n&#171;s           > B8 16 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000273AB6F0400, 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 0x00000273AB6F6990, 16 bytes long.
 Data: <  n&#171;s           > 90 16 6E AB 73 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000273AB6E1690, 320 bytes long.
 Data: < io&#171;s     o&#171;s   > 90 69 6F AB 73 02 00 00 00 04 6F AB 73 02 00 00 
{282} normal block at 0x00000273AB6F73E0, 16 bytes long.
 Data: <&#192;xo&#171;s           > C0 78 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000273AB6F7390, 16 bytes long.
 Data: < xo&#171;s           > 98 78 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000273AB6F0FA0, 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 0x00000273AB6F71B0, 16 bytes long.
 Data: <pxo&#171;s           > 70 78 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000273AB6F0100, 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 0x00000273AB6F7070, 16 bytes long.
 Data: <&#184;wo&#171;s           > B8 77 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000273AB6F6C60, 16 bytes long.
 Data: < wo&#171;s           > 90 77 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000273AB6F7020, 16 bytes long.
 Data: <hwo&#171;s           > 68 77 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000273AB6F6BC0, 16 bytes long.
 Data: <@wo&#171;s           > 40 77 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000273AB6F6DA0, 16 bytes long.
 Data: < wo&#171;s           > 18 77 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000273AB6F6B20, 16 bytes long.
 Data: <&#240;vo&#171;s           > F0 76 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000273AB6F6EE0, 16 bytes long.
 Data: < 4o&#171;s           > 00 34 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000273AB6F3400, 40 bytes long.
 Data: <&#224;no&#171;s   @V?&#173;s   > E0 6E 6F AB 73 02 00 00 40 56 3F AD 73 02 00 00 
{268} normal block at 0x00000273AB6F70C0, 16 bytes long.
 Data: <&#208;vo&#171;s           > D0 76 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000273AB6F6D50, 16 bytes long.
 Data: <&#168;vo&#171;s           > A8 76 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000273AB6F03A0, 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 0x00000273AB6F6AD0, 16 bytes long.
 Data: < vo&#171;s           > 80 76 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000273AB6F7680, 992 bytes long.
 Data: <&#208;jo&#171;s   &#160; o&#171;s   > D0 6A 6F AB 73 02 00 00 A0 03 6F AB 73 02 00 00 
{100} normal block at 0x00000273AB6F08E0, 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 0x00000273AB6EB750, 16 bytes long.
 Data: < 3o&#171;s           > 90 33 6F AB 73 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000273AB6F3390, 40 bytes long.
 Data: <P&#183;n&#171;s   &#224; o&#171;s   > 50 B7 6E AB 73 02 00 00 E0 08 6F AB 73 02 00 00 
{77} normal block at 0x00000273AB6EB250, 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 0x00000273AB6EB4D0, 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 0x00000273AB6EBA20, 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 0x00000273AB6EBDE0, 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 0x00000273AB6EB430, 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 0x00000273AB6EBF70, 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 0x00000273AB6EB200, 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 0x00000273AB6EB2A0, 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 0x00000273AB6EB480, 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 0x00000273AB6EBFC0, 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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