Task 38596718

Name JNK1_A10_A09_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND8341_0
Workunit 31552657
Created 8 Apr 2026, 7:33:02 UTC
Sent 8 Apr 2026, 7:37:33 UTC
Report deadline 13 Apr 2026, 7:37:33 UTC
Received 8 Apr 2026, 23:40:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 29 min 3 sec
CPU time 3 hours 29 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.00 MB
Peak swap size 9.94 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:21:16 (23840): wrapper (7.9.26016): starting
22:21:16 (23840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
22:21:17 (23840): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:21:17 (23840): 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
01:39:33 (23840): C:/Windows/system32/cmd.exe exited; CPU time 12543.484375
01:39:33 (23840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 178516639 bytes.
Dumping objects ->
{3835240} normal block at 0x000002D45457E3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002D45457D970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002D4528A5650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000002D4528A50A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000002D4528A55E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000002D4545CAC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002D4528EF0E0, 140 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) : {3835151} normal block at 0x000002D45289D780, 8 bytes long.
 Data: <  &#134;R&#212;   > 00 00 86 52 D4 02 00 00 
{3834550} normal block at 0x000002D4528EF010, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002D45289DD70, 8 bytes long.
 Data: < &#218; R&#212;   > 20 DA 88 52 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002D452891820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002D452891D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002D4528A5EC0, 16 bytes long.
 Data: <(o&#138;R&#212;           > 28 6F 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D4528A6AA0, 16 bytes long.
 Data: < o&#138;R&#212;           > 00 6F 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D4528A06E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002D4528A5F60, 16 bytes long.
 Data: <&#216;n&#138;R&#212;           > D8 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D4528A6AF0, 16 bytes long.
 Data: <&#176;n&#138;R&#212;           > B0 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D4528A5F10, 16 bytes long.
 Data: < n&#138;R&#212;           > 88 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D4528A6A50, 16 bytes long.
 Data: <`n&#138;R&#212;           > 60 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D4528A56C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002D4528A5E20, 16 bytes long.
 Data: < &#245; R&#212;           > 88 F5 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D4528A0260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002D4528A6960, 16 bytes long.
 Data: <`&#245; R&#212;           > 60 F5 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D4528A6910, 16 bytes long.
 Data: <8&#245; R&#212;           > 38 F5 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D4528A68C0, 16 bytes long.
 Data: < &#245; R&#212;           > 10 F5 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D4528A66E0, 16 bytes long.
 Data: <&#232;&#244; R&#212;           > E8 F4 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D4528A6690, 16 bytes long.
 Data: <&#192;&#244; R&#212;           > C0 F4 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D4528A65A0, 16 bytes long.
 Data: < &#244; R&#212;           > 98 F4 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D45289FFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002D4528A5DD0, 16 bytes long.
 Data: <p&#244; R&#212;           > 70 F4 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D45288F470, 320 bytes long.
 Data: <&#208;]&#138;R&#212;   &#192;&#255;&#137;R&#212;   > D0 5D 8A 52 D4 02 00 00 C0 FF 89 52 D4 02 00 00 
{278} normal block at 0x000002D4528A6550, 16 bytes long.
 Data: <@n&#138;R&#212;           > 40 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D4528A6500, 16 bytes long.
 Data: < n&#138;R&#212;           > 18 6E 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D45289FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002D4528A61E0, 16 bytes long.
 Data: <&#240;m&#138;R&#212;           > F0 6D 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D45289FE40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002D4528A6320, 16 bytes long.
 Data: <8m&#138;R&#212;           > 38 6D 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D4528A6410, 16 bytes long.
 Data: < m&#138;R&#212;           > 10 6D 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D4528A64B0, 16 bytes long.
 Data: <&#232;l&#138;R&#212;           > E8 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D4528A6820, 16 bytes long.
 Data: <&#192;l&#138;R&#212;           > C0 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D4528A63C0, 16 bytes long.
 Data: < l&#138;R&#212;           > 98 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D4528A6730, 16 bytes long.
 Data: <pl&#138;R&#212;           > 70 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D4528A6370, 16 bytes long.
 Data: <0W&#138;R&#212;           > 30 57 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D4528A5730, 40 bytes long.
 Data: <pc&#138;R&#212;    &#172;\T&#212;   > 70 63 8A 52 D4 02 00 00 00 AC 5C 54 D4 02 00 00 
{264} normal block at 0x000002D4528A6280, 16 bytes long.
 Data: <Pl&#138;R&#212;           > 50 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D4528A6140, 16 bytes long.
 Data: <(l&#138;R&#212;           > 28 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D4528A0740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002D4528A65F0, 16 bytes long.
 Data: < l&#138;R&#212;           > 00 6C 8A 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D4528A6C00, 992 bytes long.
 Data: <&#240;e&#138;R&#212;   @ &#138;R&#212;   > F0 65 8A 52 D4 02 00 00 40 07 8A 52 D4 02 00 00 
{96} normal block at 0x000002D45289FBA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002D45289D910, 16 bytes long.
 Data: < &#241; R&#212;           > 90 F1 88 52 D4 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002D45288F190, 40 bytes long.
 Data: < &#217;&#137;R&#212;   &#160;&#251;&#137;R&#212;   > 10 D9 89 52 D4 02 00 00 A0 FB 89 52 D4 02 00 00 
{73} normal block at 0x000002D45289E4A0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002D45289DCD0, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D45289E450, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D45289DB90, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D45289DAF0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D45289D5A0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D45289DF00, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D45289DA50, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D45289E090, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D45289D960, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra