Task 38583468

Name JNK1_A14_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND6984_1
Workunit 31547508
Created 14 Dec 2025, 6:10:08 UTC
Sent 14 Dec 2025, 6:10:15 UTC
Report deadline 19 Dec 2025, 6:10:15 UTC
Received 14 Dec 2025, 19:32:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607869
Run time 13 hours 16 min 56 sec
CPU time 12 hours 26 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,308.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.00 MB
Peak swap size 9.75 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:15:13 (45872): wrapper (7.9.26016): starting
03:15:13 (45872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
03:15:15 (45872): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:15:15 (45872): 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\24\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\24\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
16:30:57 (45872): C:/Windows/system32/cmd.exe exited; CPU time 44809.750000
16:30:57 (45872): 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: 1294891505 bytes.
Dumping objects ->
{3835392} normal block at 0x000002A6146EAD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000002A6146EA340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000002A6146EACE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835359} normal block at 0x000002A6146EAC70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835348} normal block at 0x000002A6146EA420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835317} normal block at 0x000002A61470E900, 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) : {3835304} normal block at 0x000002A6146DC560, 8 bytes long.
 Data: <  j &#166;   > 00 00 6A 14 A6 02 00 00 
{3834039} normal block at 0x000002A6146DCEC0, 8 bytes long.
 Data: < &#221;R &#166;   > 10 DD 52 16 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x000002A6146D2C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{336} normal block at 0x000002A6146D3D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{335} normal block at 0x000002A6146EBE30, 16 bytes long.
 Data: <&#248;^n &#166;           > F8 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000002A6146EBD90, 16 bytes long.
 Data: <&#208;^n &#166;           > D0 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{333} normal block at 0x000002A6146E77D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{332} normal block at 0x000002A6146EBD40, 16 bytes long.
 Data: <&#168;^n &#166;           > A8 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000002A6146EB1B0, 16 bytes long.
 Data: < ^n &#166;           > 80 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{330} normal block at 0x000002A6146EB3E0, 16 bytes long.
 Data: <X^n &#166;           > 58 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000002A6146EB5C0, 16 bytes long.
 Data: <0^n &#166;           > 30 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000002A6146E2CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{327} normal block at 0x000002A6146EBA20, 16 bytes long.
 Data: <H	m &#166;           > 48 09 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000002A6146E6FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{325} normal block at 0x000002A6146EB160, 16 bytes long.
 Data: < 	m &#166;           > 20 09 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{323} normal block at 0x000002A6146EBF70, 16 bytes long.
 Data: <&#248; m &#166;           > F8 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x000002A6146EB110, 16 bytes long.
 Data: <&#208; m &#166;           > D0 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000002A6146EB570, 16 bytes long.
 Data: <&#168; m &#166;           > A8 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000002A6146EB9D0, 16 bytes long.
 Data: <  m &#166;           > 80 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000002A6146EBCF0, 16 bytes long.
 Data: <X m &#166;           > 58 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000002A6146E73B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{317} normal block at 0x000002A6146EB8E0, 16 bytes long.
 Data: <0 m &#166;           > 30 08 6D 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000002A6146D0830, 320 bytes long.
 Data: <&#224;&#184;n &#166;   &#176;sn &#166;   > E0 B8 6E 14 A6 02 00 00 B0 73 6E 14 A6 02 00 00 
{315} normal block at 0x000002A6146EB480, 16 bytes long.
 Data: < ^n &#166;           > 10 5E 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000002A6146EB840, 16 bytes long.
 Data: <&#232;]n &#166;           > E8 5D 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000002A6146E71D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{312} normal block at 0x000002A6146EB980, 16 bytes long.
 Data: <&#192;]n &#166;           > C0 5D 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002A6146E7770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{310} normal block at 0x000002A6146EB250, 16 bytes long.
 Data: < ]n &#166;           > 08 5D 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002A6146EB0C0, 16 bytes long.
 Data: <&#224;\n &#166;           > E0 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002A6146EBED0, 16 bytes long.
 Data: <&#184;\n &#166;           > B8 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002A6146EBB60, 16 bytes long.
 Data: < \n &#166;           > 90 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002A6146EBAC0, 16 bytes long.
 Data: <h\n &#166;           > 68 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002A6146EBCA0, 16 bytes long.
 Data: <@\n &#166;           > 40 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002A6146EB430, 16 bytes long.
 Data: <p,n &#166;           > 70 2C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A6146E2C70, 40 bytes long.
 Data: <0&#180;n &#166;    &#233;p &#166;   > 30 B4 6E 14 A6 02 00 00 00 E9 70 14 A6 02 00 00 
{301} normal block at 0x000002A6146EBFC0, 16 bytes long.
 Data: < \n &#166;           > 20 5C 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A6146EB610, 16 bytes long.
 Data: <&#248;[n &#166;           > F8 5B 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A6146E7A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{298} normal block at 0x000002A6146EBC00, 16 bytes long.
 Data: <&#208;[n &#166;           > D0 5B 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A6146E5BD0, 992 bytes long.
 Data: < &#188;n &#166;    zn &#166;   > 00 BC 6E 14 A6 02 00 00 10 7A 6E 14 A6 02 00 00 
{133} normal block at 0x000002A6146E7890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{132} normal block at 0x000002A6146DCC40, 16 bytes long.
 Data: < +n &#166;           > 90 2B 6E 14 A6 02 00 00 00 00 00 00 00 00 00 00 
{131} normal block at 0x000002A6146E2B90, 40 bytes long.
 Data: <@&#204;m &#166;    xn &#166;   > 40 CC 6D 14 A6 02 00 00 90 78 6E 14 A6 02 00 00 
{110} normal block at 0x000002A6146DCBF0, 16 bytes long.
 Data: < &#234;&#245;5&#247;           > 80 EA F5 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000002A6146DD000, 16 bytes long.
 Data: <@&#233;&#245;5&#247;           > 40 E9 F5 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{108} normal block at 0x000002A6146DCDD0, 16 bytes long.
 Data: <&#248;W&#242;5&#247;           > F8 57 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000002A6146DCD80, 16 bytes long.
 Data: <&#216;W&#242;5&#247;           > D8 57 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002A6146DD050, 16 bytes long.
 Data: <P &#242;5&#247;           > 50 04 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002A6146DC420, 16 bytes long.
 Data: <0 &#242;5&#247;           > 30 04 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002A6146DC2E0, 16 bytes long.
 Data: <&#224; &#242;5&#247;           > E0 02 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000002A6146DCC90, 16 bytes long.
 Data: <  &#242;5&#247;           > 10 04 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000002A6146DCD30, 16 bytes long.
 Data: <p &#242;5&#247;           > 70 04 F2 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000002A6146DC290, 16 bytes long.
 Data: < &#192;&#240;5&#247;           > 18 C0 F0 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra