Task 38584219

Name JNK1_A21_A33_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND6449_1
Workunit 31545332
Created 16 Dec 2025, 16:09:42 UTC
Sent 16 Dec 2025, 16:09:52 UTC
Report deadline 21 Dec 2025, 16:09:52 UTC
Received 17 Dec 2025, 18:23:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 5 hours 24 min 35 sec
CPU time 5 hours 24 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.21 MB
Peak swap size 12.86 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:11:35 (547224): wrapper (7.9.26016): starting
09:11:35 (547224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33_equil.pdb
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33_mdlambda.pdb
QB_A21_A33_min.pdb
QB_A21_A33_npt.pdb
QB_A21_A33_out_merged_nowater.pdb
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
QB_A21_A33_therm.pdb
run.bat
run.sh
09:11:38 (547224): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:11:38 (547224): 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\27\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\27\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:33:49 (547224): C:/Windows/system32/cmd.exe exited; CPU time 19475.671875
14:33:49 (547224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 371967760 bytes.
Dumping objects ->
{3835633} normal block at 0x00000233EAC6CF20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x00000233EAC6C970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x00000233EAC6CA50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x00000233EAC6D2A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x00000233E8F548C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x00000233EACB9EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x00000233EACCBEC0, 85 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) : {3835544} normal block at 0x00000233E8F4DED0, 8 bytes long.
 Data: <  @&#233;3   > 00 00 40 E9 33 02 00 00 
{3834735} normal block at 0x00000233EACCC280, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000233E8F4D9D0, 8 bytes long.
 Data: <0&#215;&#243;&#232;3   > 30 D7 F3 E8 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000233E8F41030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000233E8F42400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000233E8F55EE0, 16 bytes long.
 Data: <&#216;f&#245;&#232;3           > D8 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000233E8F55850, 16 bytes long.
 Data: <&#176;f&#245;&#232;3           > B0 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000233E8F501E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000233E8F555D0, 16 bytes long.
 Data: < f&#245;&#232;3           > 88 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000233E8F55800, 16 bytes long.
 Data: <`f&#245;&#232;3           > 60 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000233E8F55760, 16 bytes long.
 Data: <8f&#245;&#232;3           > 38 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000233E8F55C60, 16 bytes long.
 Data: < f&#245;&#232;3           > 10 66 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233E8F54A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000233E8F56250, 16 bytes long.
 Data: <&#232;&#180;&#243;&#232;3           > E8 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000233E8F4FB20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000233E8F56200, 16 bytes long.
 Data: <&#192;&#180;&#243;&#232;3           > C0 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000233E8F55C10, 16 bytes long.
 Data: < &#180;&#243;&#232;3           > 98 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233E8F557B0, 16 bytes long.
 Data: <p&#180;&#243;&#232;3           > 70 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233E8F55710, 16 bytes long.
 Data: <H&#180;&#243;&#232;3           > 48 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233E8F561B0, 16 bytes long.
 Data: < &#180;&#243;&#232;3           > 20 B4 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000233E8F560C0, 16 bytes long.
 Data: <&#248;&#179;&#243;&#232;3           > F8 B3 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000233E8F4FA00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000233E8F554E0, 16 bytes long.
 Data: <&#208;&#179;&#243;&#232;3           > D0 B3 F3 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000233E8F3B3D0, 320 bytes long.
 Data: <&#224;T&#245;&#232;3    &#250;&#244;&#232;3   > E0 54 F5 E8 33 02 00 00 00 FA F4 E8 33 02 00 00 
{280} normal block at 0x00000233E8F556C0, 16 bytes long.
 Data: <&#240;e&#245;&#232;3           > F0 65 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233E8F55E90, 16 bytes long.
 Data: <&#200;e&#245;&#232;3           > C8 65 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000233E8F4FAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000233E8F56070, 16 bytes long.
 Data: <&#160;e&#245;&#232;3           > A0 65 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233E8F4F820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000233E8F55440, 16 bytes long.
 Data: <&#232;d&#245;&#232;3           > E8 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233E8F56160, 16 bytes long.
 Data: <&#192;d&#245;&#232;3           > C0 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233E8F55BC0, 16 bytes long.
 Data: < d&#245;&#232;3           > 98 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233E8F55670, 16 bytes long.
 Data: <pd&#245;&#232;3           > 70 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233E8F55DA0, 16 bytes long.
 Data: <Hd&#245;&#232;3           > 48 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233E8F55580, 16 bytes long.
 Data: < d&#245;&#232;3           > 20 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000233E8F55CB0, 16 bytes long.
 Data: <&#160;I&#245;&#232;3           > A0 49 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233E8F549A0, 40 bytes long.
 Data: <&#176;\&#245;&#232;3   &#192;&#158;&#203;&#234;3   > B0 5C F5 E8 33 02 00 00 C0 9E CB EA 33 02 00 00 
{266} normal block at 0x00000233E8F56340, 16 bytes long.
 Data: < d&#245;&#232;3           > 00 64 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233E8F55FD0, 16 bytes long.
 Data: <&#216;c&#245;&#232;3           > D8 63 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233E8F50060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000233E8F55B20, 16 bytes long.
 Data: <&#176;c&#245;&#232;3           > B0 63 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233E8F563B0, 992 bytes long.
 Data: < [&#245;&#232;3   ` &#245;&#232;3   > 20 5B F5 E8 33 02 00 00 60 00 F5 E8 33 02 00 00 
{98} normal block at 0x00000233E8F4F8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000233E8F4DD90, 16 bytes long.
 Data: <0I&#245;&#232;3           > 30 49 F5 E8 33 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000233E8F54930, 40 bytes long.
 Data: < &#221;&#244;&#232;3   &#224;&#248;&#244;&#232;3   > 90 DD F4 E8 33 02 00 00 E0 F8 F4 E8 33 02 00 00 
{75} normal block at 0x00000233E8F4DA20, 16 bytes long.
 Data: < &#234;pk&#246;           > 80 EA 70 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000233E8F4D390, 16 bytes long.
 Data: <@&#233;pk&#246;           > 40 E9 70 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000233E8F4DD40, 16 bytes long.
 Data: <&#248;Wmk&#246;           > F8 57 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000233E8F4D200, 16 bytes long.
 Data: <&#216;Wmk&#246;           > D8 57 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000233E8F4D610, 16 bytes long.
 Data: <P mk&#246;           > 50 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000233E8F4E060, 16 bytes long.
 Data: <0 mk&#246;           > 30 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000233E8F4DB10, 16 bytes long.
 Data: <&#224; mk&#246;           > E0 02 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000233E8F4D340, 16 bytes long.
 Data: <  mk&#246;           > 10 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000233E8F4DCF0, 16 bytes long.
 Data: <p mk&#246;           > 70 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000233E8F4D5C0, 16 bytes long.
 Data: < &#192;kk&#246;           > 18 C0 6B 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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