Task 38582876

Name JNK1_A20_A05_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND2450_0
Workunit 31547110
Created 13 Dec 2025, 13:51:08 UTC
Sent 13 Dec 2025, 13:51:13 UTC
Report deadline 18 Dec 2025, 13:51:13 UTC
Received 13 Dec 2025, 17:32:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642860
Run time 2 hours 24 min 31 sec
CPU time 2 hours 24 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,075.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.07 MB
Peak swap size 13.17 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:08:51 (29260): wrapper (7.9.26016): starting
16:08:51 (29260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
16:08:53 (29260): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:08:53 (29260): 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\1\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\1\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
18:26:53 (29260): C:/Windows/system32/cmd.exe exited; CPU time 8671.828125
18:26:53 (29260): 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: 163610687 bytes.
Dumping objects ->
{3835363} normal block at 0x000002111CEA93A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835352} normal block at 0x000002111CEA9090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835341} normal block at 0x000002111CEA9100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835330} normal block at 0x000002111CEA8BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000002111CEA8ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835288} normal block at 0x000002111EB17C20, 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) : {3835275} normal block at 0x000002111CE7D610, 8 bytes long.
 Data: <        > 00 00 A1 1E 11 02 00 00 
{3833963} normal block at 0x000002111CE7D520, 8 bytes long.
 Data: <PJ&#186;     > 50 4A BA 1E 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002111CE71650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002111CE71930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002111CE85910, 16 bytes long.
 Data: <&#168;h&#232;             > A8 68 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002111CE85F00, 16 bytes long.
 Data: < h&#232;             > 80 68 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002111CE81260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002111CE86180, 16 bytes long.
 Data: <Xh&#232;             > 58 68 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002111CE85DC0, 16 bytes long.
 Data: <0h&#232;             > 30 68 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002111CE86360, 16 bytes long.
 Data: < h&#232;             > 08 68 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002111CE86130, 16 bytes long.
 Data: <&#224;g&#232;             > E0 67 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002111CE80500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002111CE858C0, 16 bytes long.
 Data: <&#216;&#180;&#230;             > D8 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002111CE818C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002111CE856E0, 16 bytes long.
 Data: <&#176;&#180;&#230;             > B0 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002111CE85C30, 16 bytes long.
 Data: < &#180;&#230;             > 88 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002111CE855F0, 16 bytes long.
 Data: <`&#180;&#230;             > 60 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002111CE85780, 16 bytes long.
 Data: <8&#180;&#230;             > 38 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002111CE86310, 16 bytes long.
 Data: < &#180;&#230;             > 10 B4 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002111CE85C80, 16 bytes long.
 Data: <&#232;&#179;&#230;             > E8 B3 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002111CE81140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002111CE85640, 16 bytes long.
 Data: <&#192;&#179;&#230;             > C0 B3 E6 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002111CE6B3C0, 320 bytes long.
 Data: <@V&#232;     @ &#232;     > 40 56 E8 1C 11 02 00 00 40 11 E8 1C 11 02 00 00 
{277} normal block at 0x000002111CE86040, 16 bytes long.
 Data: <&#192;g&#232;             > C0 67 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002111CE85B90, 16 bytes long.
 Data: < g&#232;             > 98 67 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002111CE80FC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002111CE85870, 16 bytes long.
 Data: <pg&#232;             > 70 67 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002111CE81740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002111CE860E0, 16 bytes long.
 Data: <&#184;f&#232;             > B8 66 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002111CE85550, 16 bytes long.
 Data: < f&#232;             > 90 66 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002111CE85BE0, 16 bytes long.
 Data: <hf&#232;             > 68 66 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002111CE86090, 16 bytes long.
 Data: <@f&#232;             > 40 66 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002111CE85730, 16 bytes long.
 Data: < f&#232;             > 18 66 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002111CE854B0, 16 bytes long.
 Data: <&#240;e&#232;             > F0 65 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002111CE85A50, 16 bytes long.
 Data: <&#208; &#232;             > D0 02 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002111CE802D0, 40 bytes long.
 Data: <PZ&#232;      |&#177;     > 50 5A E8 1C 11 02 00 00 20 7C B1 1E 11 02 00 00 
{263} normal block at 0x000002111CE862C0, 16 bytes long.
 Data: <&#208;e&#232;             > D0 65 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002111CE855A0, 16 bytes long.
 Data: <&#168;e&#232;             > A8 65 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002111CE813E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002111CE857D0, 16 bytes long.
 Data: < e&#232;             > 80 65 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002111CE86580, 992 bytes long.
 Data: <&#208;W&#232;     &#224; &#232;     > D0 57 E8 1C 11 02 00 00 E0 13 E8 1C 11 02 00 00 
{95} normal block at 0x000002111CE81560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002111CE7D160, 16 bytes long.
 Data: <  &#232;             > 90 04 E8 1C 11 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002111CE80490, 40 bytes long.
 Data: <`&#209;&#231;     ` &#232;     > 60 D1 E7 1C 11 02 00 00 60 15 E8 1C 11 02 00 00 
{72} normal block at 0x000002111CE7DF70, 16 bytes long.
 Data: < &#234;J &#246;           > 80 EA 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002111CE7DBB0, 16 bytes long.
 Data: <@&#233;J &#246;           > 40 E9 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002111CE7DF20, 16 bytes long.
 Data: <&#248;WG &#246;           > F8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002111CE7D700, 16 bytes long.
 Data: <&#216;WG &#246;           > D8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002111CE7DED0, 16 bytes long.
 Data: <P G &#246;           > 50 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002111CE7DD90, 16 bytes long.
 Data: <0 G &#246;           > 30 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002111CE7DD40, 16 bytes long.
 Data: <&#224; G &#246;           > E0 02 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002111CE7DA20, 16 bytes long.
 Data: <  G &#246;           > 10 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002111CE7D2F0, 16 bytes long.
 Data: <p G &#246;           > 70 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002111CE7D3E0, 16 bytes long.
 Data: < &#192;E &#246;           > 18 C0 45 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra