Task 38607856

Name JNK1_A08_A11_r0_3-QUICO_ATM_OpenFF_JNK1-1-6-RND5041_0
Workunit 31561289
Created 14 Apr 2026, 14:15:42 UTC
Sent 14 Apr 2026, 14:16:04 UTC
Report deadline 19 Apr 2026, 14:16:04 UTC
Received 16 Apr 2026, 15:06:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550368
Run time 7 hours 52 min 50 sec
CPU time 7 hours 28 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,174.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.13 MB
Peak swap size 6.84 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:13:52 (134444): wrapper (7.9.26016): starting
19:13:52 (134444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A11_0.pdb
QB_A08_A11_0.xml
QB_A08_A11.inpcrd
QB_A08_A11_input.yaml
QB_A08_A11.pdb
QB_A08_A11.prmtop
QB_A08_A11_sys.xml
run.bat
run.sh
19:13:54 (134444): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:13:54 (134444): 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\16\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\16\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
03:05:30 (134444): C:/Windows/system32/cmd.exe exited; CPU time 26931.843750
03:05:30 (134444): 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: 511332161 bytes.
Dumping objects ->
{3835281} normal block at 0x00000215028F0F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000215028F1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000215028F08B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x00000215028F1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000215028F0990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000215029E7130, 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) : {3835193} normal block at 0x0000021500CD7830, 8 bytes long.
 Data: <  s     > 00 00 73 02 15 02 00 00 
{3833961} normal block at 0x0000021500CD71A0, 8 bytes long.
 Data: < :&#167;     > 80 3A A7 02 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021500CE2030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021500CC6570, 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 0x0000021500CE3070, 16 bytes long.
 Data: <hF&#206;             > 68 46 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021500CE2F80, 16 bytes long.
 Data: <@F&#206;             > 40 46 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021500CDE050, 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 0x0000021500CE3ED0, 16 bytes long.
 Data: < F&#206;             > 18 46 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021500CE3E30, 16 bytes long.
 Data: <&#240;E&#206;             > F0 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021500CE3AC0, 16 bytes long.
 Data: <&#200;E&#206;             > C8 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021500CE3480, 16 bytes long.
 Data: <&#160;E&#206;             > A0 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021500CDC180, 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 0x0000021500CE3D40, 16 bytes long.
 Data: < e&#204;             > 08 65 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021500CDEF50, 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 0x0000021500CE3890, 16 bytes long.
 Data: <&#224;d&#204;             > E0 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021500CE3840, 16 bytes long.
 Data: <&#184;d&#204;             > B8 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021500CE3BB0, 16 bytes long.
 Data: < d&#204;             > 90 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021500CE3E80, 16 bytes long.
 Data: <hd&#204;             > 68 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021500CE3520, 16 bytes long.
 Data: <@d&#204;             > 40 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021500CE37F0, 16 bytes long.
 Data: < d&#204;             > 18 64 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021500CDE710, 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 0x0000021500CE3A70, 16 bytes long.
 Data: <&#240;c&#204;             > F0 63 CC 00 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021500CC63F0, 320 bytes long.
 Data: <p:&#206;      &#231;&#205;     > 70 3A CE 00 15 02 00 00 10 E7 CD 00 15 02 00 00 
{276} normal block at 0x0000021500CE3750, 16 bytes long.
 Data: < E&#206;             > 80 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021500CE3D90, 16 bytes long.
 Data: <XE&#206;             > 58 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021500CDEDD0, 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 0x0000021500CE3020, 16 bytes long.
 Data: <0E&#206;             > 30 45 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021500CDED10, 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 0x0000021500CE3700, 16 bytes long.
 Data: <xD&#206;             > 78 44 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021500CE36B0, 16 bytes long.
 Data: <PD&#206;             > 50 44 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021500CE3A20, 16 bytes long.
 Data: <(D&#206;             > 28 44 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021500CE39D0, 16 bytes long.
 Data: < D&#206;             > 00 44 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021500CE3660, 16 bytes long.
 Data: <&#216;C&#206;             > D8 43 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021500CE3CA0, 16 bytes long.
 Data: <&#176;C&#206;             > B0 43 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021500CE3160, 16 bytes long.
 Data: <&#192;&#191;&#205;             > C0 BF CD 00 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021500CDBFC0, 40 bytes long.
 Data: <`1&#206;     0q&#158;     > 60 31 CE 00 15 02 00 00 30 71 9E 02 15 02 00 00 
{262} normal block at 0x0000021500CE3980, 16 bytes long.
 Data: < C&#206;             > 90 43 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021500CE3B10, 16 bytes long.
 Data: <hC&#206;             > 68 43 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021500CDE4D0, 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 0x0000021500CE3610, 16 bytes long.
 Data: <@C&#206;             > 40 43 CE 00 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021500CE4340, 992 bytes long.
 Data: < 6&#206;     &#208;&#228;&#205;     > 10 36 CE 00 15 02 00 00 D0 E4 CD 00 15 02 00 00 
{94} normal block at 0x0000021500CDEB30, 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 0x0000021500CD7100, 16 bytes long.
 Data: <&#176;&#188;&#205;             > B0 BC CD 00 15 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021500CDBCB0, 40 bytes long.
 Data: < q&#205;     0&#235;&#205;     > 00 71 CD 00 15 02 00 00 30 EB CD 00 15 02 00 00 
{71} normal block at 0x0000021500CD7790, 16 bytes long.
 Data: < &#234;&#199;w&#246;           > 80 EA C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021500CD7740, 16 bytes long.
 Data: <@&#233;&#199;w&#246;           > 40 E9 C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021500CD76A0, 16 bytes long.
 Data: <&#248;W&#196;w&#246;           > F8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021500CD7970, 16 bytes long.
 Data: <&#216;W&#196;w&#246;           > D8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021500CD7060, 16 bytes long.
 Data: <P &#196;w&#246;           > 50 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021500CD7C40, 16 bytes long.
 Data: <0 &#196;w&#246;           > 30 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021500CD7290, 16 bytes long.
 Data: <&#224; &#196;w&#246;           > E0 02 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021500CD7380, 16 bytes long.
 Data: <  &#196;w&#246;           > 10 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021500CD7600, 16 bytes long.
 Data: <p &#196;w&#246;           > 70 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021500CD70B0, 16 bytes long.
 Data: < &#192;&#194;w&#246;           > 18 C0 C2 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra