Task 38583385

Name JNK1_A10_A05_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND2254_0
Workunit 31547524
Created 14 Dec 2025, 3:29:03 UTC
Sent 14 Dec 2025, 3:29:10 UTC
Report deadline 19 Dec 2025, 3:29:10 UTC
Received 14 Dec 2025, 9:18:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643260
Run time 5 hours 42 min 53 sec
CPU time 5 hours 41 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,307.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.63 MB
Peak swap size 11.37 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:34:31 (13960): wrapper (7.9.26016): starting
22:34:31 (13960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05_equil.pdb
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05_mdlambda.pdb
QB_A10_A05_min.pdb
QB_A10_A05_npt.pdb
QB_A10_A05_out_merged_nowater.pdb
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
QB_A10_A05_therm.pdb
run.bat
run.sh
22:34:32 (13960): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:34:32 (13960): 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
04:17:15 (13960): C:/Windows/system32/cmd.exe exited; CPU time 20518.281250
04:17:15 (13960): 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: 327241475 bytes.
Dumping objects ->
{3835406} normal block at 0x0000024A5BDE3170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x0000024A5BDE2FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000024A5BDE2AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835373} normal block at 0x0000024A5BDE2A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835362} normal block at 0x0000024A5BDE2990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835331} normal block at 0x0000024A5BE5CD00, 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) : {3835318} normal block at 0x0000024A5A10DA10, 8 bytes long.
 Data: <  ZZJ   > 00 00 5A 5A 4A 02 00 00 
{3833961} normal block at 0x0000024A5A10D7E0, 8 bytes long.
 Data: < &#215; ZJ   > 00 D7 0F 5A 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024A5A101640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024A5A102100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024A5A116640, 16 bytes long.
 Data: <&#200;j ZJ           > C8 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024A5A1160F0, 16 bytes long.
 Data: <&#160;j ZJ           > A0 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024A5A111890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024A5A115B00, 16 bytes long.
 Data: <xj ZJ           > 78 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024A5A115E70, 16 bytes long.
 Data: <Pj ZJ           > 50 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024A5A115970, 16 bytes long.
 Data: <(j ZJ           > 28 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024A5A116280, 16 bytes long.
 Data: < j ZJ           > 00 6A 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024A5A113FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024A5A115830, 16 bytes long.
 Data: <&#184;&#180; ZJ           > B8 B4 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024A5A111470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024A5A116500, 16 bytes long.
 Data: < &#180; ZJ           > 90 B4 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024A5A116730, 16 bytes long.
 Data: <h&#180; ZJ           > 68 B4 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024A5A1166E0, 16 bytes long.
 Data: <@&#180; ZJ           > 40 B4 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024A5A1162D0, 16 bytes long.
 Data: < &#180; ZJ           > 18 B4 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024A5A116410, 16 bytes long.
 Data: <&#240;&#179; ZJ           > F0 B3 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A5A115880, 16 bytes long.
 Data: <&#200;&#179; ZJ           > C8 B3 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024A5A1111D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024A5A115AB0, 16 bytes long.
 Data: <&#160;&#179; ZJ           > A0 B3 0F 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024A5A0FB3A0, 320 bytes long.
 Data: <&#176;Z ZJ   &#208;  ZJ   > B0 5A 11 5A 4A 02 00 00 D0 11 11 5A 4A 02 00 00 
{276} normal block at 0x0000024A5A115E20, 16 bytes long.
 Data: <&#224;i ZJ           > E0 69 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024A5A1159C0, 16 bytes long.
 Data: <&#184;i ZJ           > B8 69 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024A5A111410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024A5A115D30, 16 bytes long.
 Data: < i ZJ           > 90 69 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024A5A111B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024A5A116460, 16 bytes long.
 Data: <&#216;h ZJ           > D8 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024A5A1163C0, 16 bytes long.
 Data: <&#176;h ZJ           > B0 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024A5A1158D0, 16 bytes long.
 Data: < h ZJ           > 88 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024A5A1165A0, 16 bytes long.
 Data: <`h ZJ           > 60 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024A5A115CE0, 16 bytes long.
 Data: <8h ZJ           > 38 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024A5A115F60, 16 bytes long.
 Data: < h ZJ           > 10 68 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024A5A115B50, 16 bytes long.
 Data: <0> ZJ           > 30 3E 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024A5A113E30, 40 bytes long.
 Data: <P[ ZJ    &#205;&#229;[J   > 50 5B 11 5A 4A 02 00 00 00 CD E5 5B 4A 02 00 00 
{262} normal block at 0x0000024A5A115920, 16 bytes long.
 Data: <&#240;g ZJ           > F0 67 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024A5A115F10, 16 bytes long.
 Data: <&#200;g ZJ           > C8 67 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024A5A111170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024A5A115A60, 16 bytes long.
 Data: <&#160;g ZJ           > A0 67 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024A5A1167A0, 992 bytes long.
 Data: <`Z ZJ   p  ZJ   > 60 5A 11 5A 4A 02 00 00 70 11 11 5A 4A 02 00 00 
{94} normal block at 0x0000024A5A111DD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024A5A10E140, 16 bytes long.
 Data: < ? ZJ           > 10 3F 11 5A 4A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024A5A113F10, 40 bytes long.
 Data: <@&#225; ZJ   &#208;  ZJ   > 40 E1 10 5A 4A 02 00 00 D0 1D 11 5A 4A 02 00 00 
{71} normal block at 0x0000024A5A10DF10, 16 bytes long.
 Data: < &#234;Ie&#247;           > 80 EA 49 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024A5A10D650, 16 bytes long.
 Data: <@&#233;Ie&#247;           > 40 E9 49 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024A5A10DE20, 16 bytes long.
 Data: <&#248;WFe&#247;           > F8 57 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024A5A10D8D0, 16 bytes long.
 Data: <&#216;WFe&#247;           > D8 57 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024A5A10D6F0, 16 bytes long.
 Data: <P Fe&#247;           > 50 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024A5A10DD30, 16 bytes long.
 Data: <0 Fe&#247;           > 30 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024A5A10E0F0, 16 bytes long.
 Data: <&#224; Fe&#247;           > E0 02 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024A5A10DDD0, 16 bytes long.
 Data: <  Fe&#247;           > 10 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024A5A10D510, 16 bytes long.
 Data: <p Fe&#247;           > 70 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024A5A10E0A0, 16 bytes long.
 Data: < &#192;De&#247;           > 18 C0 44 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra