Task 38640633

Name JNK1_RE_A13_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-2-6-RND5938_1
Workunit 31587953
Created 1 May 2026, 18:19:50 UTC
Sent 1 May 2026, 18:20:07 UTC
Report deadline 6 May 2026, 18:20:07 UTC
Received 2 May 2026, 2:42:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 8 hours 9 min 39 sec
CPU time 8 hours 0 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.99 MB
Peak swap size 6.82 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:32:37 (17172): wrapper (7.9.26016): starting
19:32:37 (17172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
19:32:38 (17172): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:32:38 (17172): 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
03:41:10 (17172): C:/Windows/system32/cmd.exe exited; CPU time 28800.046875
03:41:10 (17172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 369873157 bytes.
Dumping objects ->
{3835307} normal block at 0x00000229A73198C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000229A57F49C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x00000229A57F4BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x00000229A57F4D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000229A57F4CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x00000229A7328E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000229A733F0D0, 102 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) : {3835218} normal block at 0x00000229A57ED940, 8 bytes long.
 Data: <   &#167;)   > 00 00 1F A7 29 02 00 00 
{3834571} normal block at 0x00000229A733EAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000229A57EDE40, 8 bytes long.
 Data: < &#214;}&#165;)   > 20 D6 7D A5 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000229A57E0DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000229A57E25B0, 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 0x00000229A57F5680, 16 bytes long.
 Data: <&#168;e &#165;)           > A8 65 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229A57F5DB0, 16 bytes long.
 Data: < e &#165;)           > 80 65 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229A57F13D0, 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 0x00000229A57F5B30, 16 bytes long.
 Data: <Xe &#165;)           > 58 65 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000229A57F57C0, 16 bytes long.
 Data: <0e &#165;)           > 30 65 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229A57F5630, 16 bytes long.
 Data: < e &#165;)           > 08 65 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229A57F5AE0, 16 bytes long.
 Data: <&#224;d &#165;)           > E0 64 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229A57F4DB0, 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 0x00000229A57F5360, 16 bytes long.
 Data: <X ~&#165;)           > 58 06 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229A57F0CB0, 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 0x00000229A57F5F40, 16 bytes long.
 Data: <0 ~&#165;)           > 30 06 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229A57F55E0, 16 bytes long.
 Data: <  ~&#165;)           > 08 06 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229A57F5A90, 16 bytes long.
 Data: <&#224; ~&#165;)           > E0 05 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229A57F5950, 16 bytes long.
 Data: <&#184; ~&#165;)           > B8 05 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229A57F54A0, 16 bytes long.
 Data: <  ~&#165;)           > 90 05 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229A57F59A0, 16 bytes long.
 Data: <h ~&#165;)           > 68 05 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229A57F0EF0, 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 0x00000229A57F5540, 16 bytes long.
 Data: <@ ~&#165;)           > 40 05 7E A5 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229A57E0540, 320 bytes long.
 Data: <@U &#165;)   &#240;  &#165;)   > 40 55 7F A5 29 02 00 00 F0 0E 7F A5 29 02 00 00 
{274} normal block at 0x00000229A57F5400, 16 bytes long.
 Data: <&#192;d &#165;)           > C0 64 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229A57F5450, 16 bytes long.
 Data: < d &#165;)           > 98 64 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229A57F0A70, 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 0x00000229A57F5590, 16 bytes long.
 Data: <pd &#165;)           > 70 64 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229A57F1370, 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 0x00000229A57F61C0, 16 bytes long.
 Data: <&#184;c &#165;)           > B8 63 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229A57F6170, 16 bytes long.
 Data: < c &#165;)           > 90 63 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000229A57F5310, 16 bytes long.
 Data: <hc &#165;)           > 68 63 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229A57F54F0, 16 bytes long.
 Data: <@c &#165;)           > 40 63 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229A57F5770, 16 bytes long.
 Data: < c &#165;)           > 18 63 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229A57F6210, 16 bytes long.
 Data: <&#240;b &#165;)           > F0 62 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229A57F58B0, 16 bytes long.
 Data: <pH &#165;)           > 70 48 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229A57F4870, 40 bytes long.
 Data: <&#176;X &#165;)    &#142;2&#167;)   > B0 58 7F A5 29 02 00 00 80 8E 32 A7 29 02 00 00 
{260} normal block at 0x00000229A57F5720, 16 bytes long.
 Data: <&#208;b &#165;)           > D0 62 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229A57F52C0, 16 bytes long.
 Data: <&#168;b &#165;)           > A8 62 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229A57F0B30, 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 0x00000229A57F5BD0, 16 bytes long.
 Data: < b &#165;)           > 80 62 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229A57F6280, 992 bytes long.
 Data: <&#208;[ &#165;)   0  &#165;)   > D0 5B 7F A5 29 02 00 00 30 0B 7F A5 29 02 00 00 
{92} normal block at 0x00000229A57F0D70, 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 0x00000229A57EDA80, 16 bytes long.
 Data: <&#192;  &#165;)           > C0 05 7F A5 29 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000229A57F05C0, 40 bytes long.
 Data: < &#218;~&#165;)   p  &#165;)   > 80 DA 7E A5 29 02 00 00 70 0D 7F A5 29 02 00 00 
{69} normal block at 0x00000229A57ED030, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229A57EDA30, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229A57ECF90, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229A57ED350, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229A57ED120, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229A57ED7B0, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000229A57ED2B0, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000229A57ED260, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229A57EDD00, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229A57ED5D0, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra