Task 38583781

Name JNK1_A31_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND6382_1
Workunit 31547424
Created 14 Dec 2025, 16:33:55 UTC
Sent 14 Dec 2025, 16:34:00 UTC
Report deadline 19 Dec 2025, 16:34:00 UTC
Received 14 Dec 2025, 21:25:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 4 hours 34 min 21 sec
CPU time 4 hours 30 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.12 MB
Peak swap size 6.89 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:38:07 (26528): wrapper (7.9.26016): starting
01:38:07 (26528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
01:38:10 (26528): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:38:10 (26528): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\15\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 'D:\ProgramData\BOINC\slots\15\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
06:24:32 (26528): C:/Windows/system32/cmd.exe exited; CPU time 16248.687500
06:24:32 (26528): 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: 282283565 bytes.
Dumping objects ->
{3835309} normal block at 0x0000025F88020D80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000025F88020C30, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000025F88021170, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000025F88021020, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000025F88020D10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000025F88113F70, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x0000025F8604DBC0, 8 bytes long.
 Data: <  I _   > 00 00 49 86 5F 02 00 00 
{3834057} normal block at 0x0000025F8604D8A0, 8 bytes long.
 Data: <P&#219;  _   > 50 DB 03 86 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025F86041ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025F8603ED60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000025F86056470, 16 bytes long.
 Data: < m  _           > F8 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025F86056380, 16 bytes long.
 Data: <&#208;m  _           > D0 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025F8604F6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000025F86056100, 16 bytes long.
 Data: <&#168;m  _           > A8 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F86056510, 16 bytes long.
 Data: < m  _           > 80 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F86055E30, 16 bytes long.
 Data: <Xm  _           > 58 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F86055DE0, 16 bytes long.
 Data: <0m  _           > 30 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025F86051F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000025F86055D90, 16 bytes long.
 Data: < &#185;  _           > 08 B9 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025F8604FA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000025F86055CA0, 16 bytes long.
 Data: < &#184;  _           > E0 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F86056A10, 16 bytes long.
 Data: <&#184;&#184;  _           > B8 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F860566A0, 16 bytes long.
 Data: < &#184;  _           > 90 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025F86056060, 16 bytes long.
 Data: <h&#184;  _           > 68 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F86056790, 16 bytes long.
 Data: <@&#184;  _           > 40 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F86055C50, 16 bytes long.
 Data: < &#184;  _           > 18 B8 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025F8604FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000025F86056420, 16 bytes long.
 Data: < &#183;  _           > F0 B7 03 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025F8603B7F0, 320 bytes long.
 Data: < d  _       _   > 20 64 05 86 5F 02 00 00 A0 FF 04 86 5F 02 00 00 
{276} normal block at 0x0000025F86056650, 16 bytes long.
 Data: < m  _           > 10 6D 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F86056600, 16 bytes long.
 Data: < l  _           > E8 6C 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025F86050360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000025F86055BB0, 16 bytes long.
 Data: <&#192;l  _           > C0 6C 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025F8604FA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000025F86055B60, 16 bytes long.
 Data: < l  _           > 08 6C 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025F860564C0, 16 bytes long.
 Data: < k  _           > E0 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F86055C00, 16 bytes long.
 Data: <&#184;k  _           > B8 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F86056830, 16 bytes long.
 Data: < k  _           > 90 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025F86055ED0, 16 bytes long.
 Data: <hk  _           > 68 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025F86056970, 16 bytes long.
 Data: <@k  _           > 40 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F86055D40, 16 bytes long.
 Data: <    _           > 80 1C 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025F86051C80, 40 bytes long.
 Data: <@]  _   p?  _   > 40 5D 05 86 5F 02 00 00 70 3F 11 88 5F 02 00 00 
{262} normal block at 0x0000025F86056920, 16 bytes long.
 Data: < k  _           > 20 6B 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025F86055B10, 16 bytes long.
 Data: < j  _           > F8 6A 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025F860503C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000025F86055F70, 16 bytes long.
 Data: <&#208;j  _           > D0 6A 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025F86056AD0, 992 bytes long.
 Data: <p_  _   &#192;   _   > 70 5F 05 86 5F 02 00 00 C0 03 05 86 5F 02 00 00 
{94} normal block at 0x0000025F8604FD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000025F8604E1B0, 16 bytes long.
 Data: <    _           > 00 19 05 86 5F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025F86051900, 40 bytes long.
 Data: <&#176;   _   `   _   > B0 E1 04 86 5F 02 00 00 60 FD 04 86 5F 02 00 00 
{69} normal block at 0x0000025F8604DE40, 16 bytes long.
 Data: <  u             > 80 EA 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025F8604DB20, 16 bytes long.
 Data: <@ u             > 40 E9 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F8604DAD0, 16 bytes long.
 Data: < Wr             > F8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F8604E110, 16 bytes long.
 Data: <&#216;Wr             > D8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F8604DCB0, 16 bytes long.
 Data: <P r             > 50 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F8604D3A0, 16 bytes long.
 Data: <0 r             > 30 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F8604D850, 16 bytes long.
 Data: <  r             > E0 02 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025F8604DDA0, 16 bytes long.
 Data: <  r             > 10 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025F8604E020, 16 bytes long.
 Data: <p r             > 70 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025F8604DB70, 16 bytes long.
 Data: < &#192;p             > 18 C0 70 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra