Task 38582783

Name JNK1_A28_A14_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND4074_2
Workunit 31546143
Created 13 Dec 2025, 11:46:05 UTC
Sent 13 Dec 2025, 11:46:06 UTC
Report deadline 18 Dec 2025, 11:46:06 UTC
Received 13 Dec 2025, 15:54:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644869
Run time 4 hours 2 min 32 sec
CPU time 4 hours 2 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.96 MB
Peak swap size 9.95 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:52:01 (5252): wrapper (7.9.26016): starting
06:52:01 (5252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A14_0.pdb
QB_A28_A14_0.xml
QB_A28_A14_equil.pdb
QB_A28_A14.inpcrd
QB_A28_A14_input.yaml
QB_A28_A14_mdlambda.pdb
QB_A28_A14_min.pdb
QB_A28_A14_npt.pdb
QB_A28_A14_out_merged_nowater.pdb
QB_A28_A14.pdb
QB_A28_A14.prmtop
QB_A28_A14_sys.xml
QB_A28_A14_therm.pdb
run.bat
run.sh
06:52:02 (5252): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:52:02 (5252): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:53:37 (5252): C:/Windows/system32/cmd.exe exited; CPU time 14552.421875
10:53:37 (5252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 308118517 bytes.
Dumping objects ->
{3835195} normal block at 0x000001A1FE500080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001A1FC7F4C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001A1FC7F4C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001A1FC7F51D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001A1FC7F4EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001A1FE574FA0, 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) : {3835107} normal block at 0x000001A1FC7EE200, 8 bytes long.
 Data: <  &#214;&#252;&#161;   > 00 00 D6 FC A1 01 00 00 
{3833957} normal block at 0x000001A1FC7EE110, 8 bytes long.
 Data: < H]&#254;&#161;   > 20 48 5D FE A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A1FC7E16F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A1FC7E2EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A1FC7F5CA0, 16 bytes long.
 Data: < g &#252;&#161;           > 18 67 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A1FC7F5E30, 16 bytes long.
 Data: <&#240;f &#252;&#161;           > F0 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1FC7F21F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A1FC7F59D0, 16 bytes long.
 Data: <&#200;f &#252;&#161;           > C8 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1FC7F56B0, 16 bytes long.
 Data: <&#160;f &#252;&#161;           > A0 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1FC7F5C50, 16 bytes long.
 Data: <xf &#252;&#161;           > 78 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1FC7F6240, 16 bytes long.
 Data: <Pf &#252;&#161;           > 50 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1FC7F4FA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A1FC7F5ED0, 16 bytes long.
 Data: <&#184; ~&#252;&#161;           > B8 00 7E FC A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A1FC7F1A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A1FC7F5C00, 16 bytes long.
 Data: <  ~&#252;&#161;           > 90 00 7E FC A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1FC7F5980, 16 bytes long.
 Data: <h ~&#252;&#161;           > 68 00 7E FC A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1FC7F5660, 16 bytes long.
 Data: <@ ~&#252;&#161;           > 40 00 7E FC A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1FC7F5BB0, 16 bytes long.
 Data: <  ~&#252;&#161;           > 18 00 7E FC A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1FC7F5570, 16 bytes long.
 Data: <&#240;&#255;}&#252;&#161;           > F0 FF 7D FC A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1FC7F54D0, 16 bytes long.
 Data: <&#200;&#255;}&#252;&#161;           > C8 FF 7D FC A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1FC7F1FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A1FC7F5930, 16 bytes long.
 Data: <&#160;&#255;}&#252;&#161;           > A0 FF 7D FC A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A1FC7DFFA0, 320 bytes long.
 Data: <0Y &#252;&#161;   &#176;  &#252;&#161;   > 30 59 7F FC A1 01 00 00 B0 1F 7F FC A1 01 00 00 
{274} normal block at 0x000001A1FC7F5FC0, 16 bytes long.
 Data: <0f &#252;&#161;           > 30 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1FC7F5840, 16 bytes long.
 Data: < f &#252;&#161;           > 08 66 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A1FC7F18F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A1FC7F6010, 16 bytes long.
 Data: <&#224;e &#252;&#161;           > E0 65 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1FC7F1BF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A1FC7F5D90, 16 bytes long.
 Data: <(e &#252;&#161;           > 28 65 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1FC7F61A0, 16 bytes long.
 Data: < e &#252;&#161;           > 00 65 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1FC7F5B60, 16 bytes long.
 Data: <&#216;d &#252;&#161;           > D8 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A1FC7F6150, 16 bytes long.
 Data: <&#176;d &#252;&#161;           > B0 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1FC7F5D40, 16 bytes long.
 Data: < d &#252;&#161;           > 88 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1FC7F5AC0, 16 bytes long.
 Data: <`d &#252;&#161;           > 60 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A1FC7F5B10, 16 bytes long.
 Data: <@R &#252;&#161;           > 40 52 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A1FC7F5240, 40 bytes long.
 Data: < [ &#252;&#161;   &#160;OW&#254;&#161;   > 10 5B 7F FC A1 01 00 00 A0 4F 57 FE A1 01 00 00 
{260} normal block at 0x000001A1FC7F5430, 16 bytes long.
 Data: <@d &#252;&#161;           > 40 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A1FC7F61F0, 16 bytes long.
 Data: < d &#252;&#161;           > 18 64 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1FC7F20D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A1FC7F5890, 16 bytes long.
 Data: <&#240;c &#252;&#161;           > F0 63 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A1FC7F63F0, 992 bytes long.
 Data: < X &#252;&#161;   &#208;  &#252;&#161;   > 90 58 7F FC A1 01 00 00 D0 20 7F FC A1 01 00 00 
{92} normal block at 0x000001A1FC7F24F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A1FC7EE070, 16 bytes long.
 Data: <0  &#252;&#161;           > 30 16 7F FC A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A1FC7F1630, 40 bytes long.
 Data: <p&#224;~&#252;&#161;   &#240;$ &#252;&#161;   > 70 E0 7E FC A1 01 00 00 F0 24 7F FC A1 01 00 00 
{69} normal block at 0x000001A1FC7EDFD0, 16 bytes long.
 Data: < &#234;Z&#218;&#246;           > 80 EA 5A DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A1FC7EDF80, 16 bytes long.
 Data: <@&#233;Z&#218;&#246;           > 40 E9 5A DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1FC7EE020, 16 bytes long.
 Data: <&#248;WW&#218;&#246;           > F8 57 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1FC7EDEE0, 16 bytes long.
 Data: <&#216;WW&#218;&#246;           > D8 57 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A1FC7EE750, 16 bytes long.
 Data: <P W&#218;&#246;           > 50 04 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A1FC7EEB60, 16 bytes long.
 Data: <0 W&#218;&#246;           > 30 04 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A1FC7EDF30, 16 bytes long.
 Data: <&#224; W&#218;&#246;           > E0 02 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A1FC7EE890, 16 bytes long.
 Data: <  W&#218;&#246;           > 10 04 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A1FC7EE5C0, 16 bytes long.
 Data: <p W&#218;&#246;           > 70 04 57 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A1FC7EEDE0, 16 bytes long.
 Data: < &#192;U&#218;&#246;           > 18 C0 55 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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