Task 38582190

Name JNK1_A27_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND5083_0
Workunit 31546542
Created 12 Dec 2025, 23:01:06 UTC
Sent 12 Dec 2025, 23:01:08 UTC
Report deadline 17 Dec 2025, 23:01:08 UTC
Received 15 Dec 2025, 0:30:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 15 hours 16 min 15 sec
CPU time 15 hours 6 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.64 MB
Peak swap size 11.37 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:14:28 (21440): wrapper (7.9.26016): starting
10:14:28 (21440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
10:14:30 (21440): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:14:30 (21440): 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\28\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\28\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
01:29:36 (21440): C:/Windows/system32/cmd.exe exited; CPU time 54388.281250
01:29:36 (21440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 814159625 bytes.
Dumping objects ->
{3835468} normal block at 0x000001782E18D3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001782E18D0E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001782C4B05A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001782C4B04C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001782C4B0450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001782E1D5100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001782E2354E0, 180 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) : {3835379} normal block at 0x000001782C4ACFF0, 8 bytes long.
 Data: <  G,x   > 00 00 47 2C 78 01 00 00 
{3834661} normal block at 0x000001782E2356C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001782C4AD2C0, 8 bytes long.
 Data: <&#176;1#.x   > B0 31 23 2E 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001782C4A1090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001782C4A25F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001782C4B5B70, 16 bytes long.
 Data: <HgK,x           > 48 67 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001782C4B61B0, 16 bytes long.
 Data: < gK,x           > 20 67 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001782C4B0C00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001782C4B5940, 16 bytes long.
 Data: <&#248;fK,x           > F8 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001782C4B58F0, 16 bytes long.
 Data: <&#208;fK,x           > D0 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001782C4B5D50, 16 bytes long.
 Data: <&#168;fK,x           > A8 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001782C4B6160, 16 bytes long.
 Data: < fK,x           > 80 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001782C4B0140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001782C4B5A30, 16 bytes long.
 Data: <  J,x           > 98 06 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001782C4B1320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001782C4B6110, 16 bytes long.
 Data: <p J,x           > 70 06 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001782C4B5490, 16 bytes long.
 Data: <H J,x           > 48 06 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001782C4B5CB0, 16 bytes long.
 Data: <  J,x           > 20 06 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001782C4B60C0, 16 bytes long.
 Data: <&#248; J,x           > F8 05 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001782C4B5440, 16 bytes long.
 Data: <&#208; J,x           > D0 05 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001782C4B5800, 16 bytes long.
 Data: <&#168; J,x           > A8 05 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001782C4B1200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001782C4B5AD0, 16 bytes long.
 Data: <  J,x           > 80 05 4A 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001782C4A0580, 320 bytes long.
 Data: <&#208;ZK,x     K,x   > D0 5A 4B 2C 78 01 00 00 00 12 4B 2C 78 01 00 00 
{275} normal block at 0x000001782C4B6070, 16 bytes long.
 Data: <`fK,x           > 60 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001782C4B6020, 16 bytes long.
 Data: <8fK,x           > 38 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001782C4B0F60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001782C4B5FD0, 16 bytes long.
 Data: < fK,x           > 10 66 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001782C4B1560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001782C4B5EE0, 16 bytes long.
 Data: <XeK,x           > 58 65 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001782C4B5C60, 16 bytes long.
 Data: <0eK,x           > 30 65 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001782C4B5C10, 16 bytes long.
 Data: < eK,x           > 08 65 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001782C4B53A0, 16 bytes long.
 Data: <&#224;dK,x           > E0 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001782C4B56C0, 16 bytes long.
 Data: <&#184;dK,x           > B8 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001782C4B5A80, 16 bytes long.
 Data: < dK,x           > 90 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001782C4B59E0, 16 bytes long.
 Data: <` K,x           > 60 07 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001782C4B0760, 40 bytes long.
 Data: <&#224;YK,x    Q .x   > E0 59 4B 2C 78 01 00 00 00 51 1D 2E 78 01 00 00 
{261} normal block at 0x000001782C4B58A0, 16 bytes long.
 Data: <pdK,x           > 70 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001782C4B5F80, 16 bytes long.
 Data: <HdK,x           > 48 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001782C4B11A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001782C4B5580, 16 bytes long.
 Data: < dK,x           > 20 64 4B 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001782C4B6420, 992 bytes long.
 Data: < UK,x   &#160; K,x   > 80 55 4B 2C 78 01 00 00 A0 11 4B 2C 78 01 00 00 
{93} normal block at 0x000001782C4B16E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001782C4AD770, 16 bytes long.
 Data: <&#192;&#209;I,x           > C0 D1 49 2C 78 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001782C49D1C0, 40 bytes long.
 Data: <p&#215;J,x   &#224; K,x   > 70 D7 4A 2C 78 01 00 00 E0 16 4B 2C 78 01 00 00 
{70} normal block at 0x000001782C4AD5E0, 16 bytes long.
 Data: < &#234;X(&#246;           > 80 EA 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001782C4AD180, 16 bytes long.
 Data: <@&#233;X(&#246;           > 40 E9 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001782C4AD860, 16 bytes long.
 Data: <&#248;WU(&#246;           > F8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001782C4AD360, 16 bytes long.
 Data: <&#216;WU(&#246;           > D8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001782C4ADD60, 16 bytes long.
 Data: <P U(&#246;           > 50 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001782C4AD720, 16 bytes long.
 Data: <0 U(&#246;           > 30 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001782C4ADCC0, 16 bytes long.
 Data: <&#224; U(&#246;           > E0 02 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001782C4AD6D0, 16 bytes long.
 Data: <  U(&#246;           > 10 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001782C4ADC70, 16 bytes long.
 Data: <p U(&#246;           > 70 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001782C4AD220, 16 bytes long.
 Data: < &#192;S(&#246;           > 18 C0 53 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra