Task 38584681

Name JNK1_A09_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND1704_0
Workunit 31548220
Created 17 Dec 2025, 21:00:39 UTC
Sent 17 Dec 2025, 21:00:48 UTC
Report deadline 22 Dec 2025, 21:00:48 UTC
Received 18 Dec 2025, 3:09:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630191
Run time 5 hours 59 min 8 sec
CPU time 5 hours 49 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,396.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.99 MB
Peak swap size 12.90 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:03:12 (36760): wrapper (7.9.26016): starting
16:03:12 (36760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37_out_merged_nowater.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
16:03:15 (36760): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:15 (36760): 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\30\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\30\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
22:01:02 (36760): C:/Windows/system32/cmd.exe exited; CPU time 20993.000000
22:01:02 (36760): 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: 420149301 bytes.
Dumping objects ->
{3835556} normal block at 0x000001A66E38D6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001A66C6F59F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001A66C6F5A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x000001A66C6F5980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001A66C6F5830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000001A66E3DA9C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001A66C74DF40, 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) : {3835467} normal block at 0x000001A66C6EDC00, 8 bytes long.
 Data: <  il&#166;   > 00 00 69 6C A6 01 00 00 
{3834707} normal block at 0x000001A66C74E350, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A66C6EDD90, 8 bytes long.
 Data: <&#192;&#219;ml&#166;   > C0 DB 6D 6C A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A66C6E1740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A66C6E1F00, 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 0x000001A66C6F6850, 16 bytes long.
 Data: <&#200;rol&#166;           > C8 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A66C6F6670, 16 bytes long.
 Data: <&#160;rol&#166;           > A0 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A66C6F0910, 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 0x000001A66C6F6490, 16 bytes long.
 Data: <xrol&#166;           > 78 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A66C6F67B0, 16 bytes long.
 Data: <Prol&#166;           > 50 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A66C6F6D00, 16 bytes long.
 Data: <(rol&#166;           > 28 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A66C6F6580, 16 bytes long.
 Data: < rol&#166;           > 00 72 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A66C6F5910, 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 0x000001A66C6F6AD0, 16 bytes long.
 Data: <  ol&#166;           > 08 19 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A66C6F09D0, 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 0x000001A66C6F6440, 16 bytes long.
 Data: <&#224; ol&#166;           > E0 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A66C6F6530, 16 bytes long.
 Data: <&#184; ol&#166;           > B8 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A66C6F6C60, 16 bytes long.
 Data: <  ol&#166;           > 90 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A66C6F6C10, 16 bytes long.
 Data: <h ol&#166;           > 68 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A66C6F6710, 16 bytes long.
 Data: <@ ol&#166;           > 40 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A66C6F6BC0, 16 bytes long.
 Data: <  ol&#166;           > 18 18 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A66C6F0670, 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 0x000001A66C6F6B70, 16 bytes long.
 Data: <&#240; ol&#166;           > F0 17 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A66C6F17F0, 320 bytes long.
 Data: <pkol&#166;   p ol&#166;   > 70 6B 6F 6C A6 01 00 00 70 06 6F 6C A6 01 00 00 
{277} normal block at 0x000001A66C6F63F0, 16 bytes long.
 Data: <&#224;qol&#166;           > E0 71 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A66C6F6DF0, 16 bytes long.
 Data: <&#184;qol&#166;           > B8 71 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A66C6F0850, 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 0x000001A66C6F6350, 16 bytes long.
 Data: < qol&#166;           > 90 71 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A66C6EFEF0, 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 0x000001A66C6F6300, 16 bytes long.
 Data: <&#216;pol&#166;           > D8 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A66C6F6A80, 16 bytes long.
 Data: <&#176;pol&#166;           > B0 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A66C6F6260, 16 bytes long.
 Data: < pol&#166;           > 88 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A66C6F60D0, 16 bytes long.
 Data: <`pol&#166;           > 60 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A66C6F6030, 16 bytes long.
 Data: <8pol&#166;           > 38 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A66C6F62B0, 16 bytes long.
 Data: < pol&#166;           > 10 70 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A66C6F6170, 16 bytes long.
 Data: < Uol&#166;           > 90 55 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A66C6F5590, 40 bytes long.
 Data: <paol&#166;   &#192;&#169;=n&#166;   > 70 61 6F 6C A6 01 00 00 C0 A9 3D 6E A6 01 00 00 
{263} normal block at 0x000001A66C6F64E0, 16 bytes long.
 Data: <&#240;ool&#166;           > F0 6F 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A66C6F6B20, 16 bytes long.
 Data: <&#200;ool&#166;           > C8 6F 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A66C6F00D0, 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 0x000001A66C6F6940, 16 bytes long.
 Data: <&#160;ool&#166;           > A0 6F 6F 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A66C6F6FA0, 992 bytes long.
 Data: <@iol&#166;   &#208; ol&#166;   > 40 69 6F 6C A6 01 00 00 D0 00 6F 6C A6 01 00 00 
{95} normal block at 0x000001A66C6F0310, 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 0x000001A66C6EE5B0, 16 bytes long.
 Data: <0&#228;ml&#166;           > 30 E4 6D 6C A6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A66C6DE430, 40 bytes long.
 Data: <&#176;&#229;nl&#166;     ol&#166;   > B0 E5 6E 6C A6 01 00 00 10 03 6F 6C A6 01 00 00 
{72} normal block at 0x000001A66C6ED8E0, 16 bytes long.
 Data: < &#234; &#139;&#247;           > 80 EA 11 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A66C6ED890, 16 bytes long.
 Data: <@&#233; &#139;&#247;           > 40 E9 11 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A66C6EDBB0, 16 bytes long.
 Data: <&#248;W &#139;&#247;           > F8 57 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A66C6EDB60, 16 bytes long.
 Data: <&#216;W &#139;&#247;           > D8 57 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A66C6EDA20, 16 bytes long.
 Data: <P  &#139;&#247;           > 50 04 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A66C6EE2E0, 16 bytes long.
 Data: <0  &#139;&#247;           > 30 04 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A66C6EE240, 16 bytes long.
 Data: <&#224;  &#139;&#247;           > E0 02 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A66C6EDF20, 16 bytes long.
 Data: <   &#139;&#247;           > 10 04 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A66C6ED840, 16 bytes long.
 Data: <p  &#139;&#247;           > 70 04 0E 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A66C6EE290, 16 bytes long.
 Data: < &#192; &#139;&#247;           > 18 C0 0C 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra