Task 38581686

Name JNK1_A20_A33_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND4287_0
Workunit 31546139
Created 12 Dec 2025, 13:03:23 UTC
Sent 12 Dec 2025, 13:03:30 UTC
Report deadline 17 Dec 2025, 13:03:30 UTC
Received 13 Dec 2025, 8:47:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 11 hours 2 min 28 sec
CPU time 10 hours 5 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.79 MB
Peak swap size 5.23 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:44:31 (17676): wrapper (7.9.26016): starting
13:44:31 (17676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33_equil.pdb
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33_mdlambda.pdb
QB_A20_A33_min.pdb
QB_A20_A33_npt.pdb
QB_A20_A33_out_merged_nowater.pdb
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
QB_A20_A33_therm.pdb
run.bat
run.sh
13:44:35 (17676): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:44:35 (17676): 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\12\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\12\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
00:43:45 (17676): C:/Windows/system32/cmd.exe exited; CPU time 36359.812500
00:43:45 (17676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 582997413 bytes.
Dumping objects ->
{3835228} normal block at 0x000001EE7AC8D8B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001EE78F852B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001EE78F851D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001EE78F850F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001EE78F84F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001EE7ACD4A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001EE78FEA580, 141 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) : {3835139} normal block at 0x000001EE78F7DED0, 8 bytes long.
 Data: <  &#243;x&#238;   > 00 00 F3 78 EE 01 00 00 
{3834539} normal block at 0x000001EE78FEA170, 141 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 0x000001EE78F7D750, 8 bytes long.
 Data: <&#208;&#215;&#246;x&#238;   > D0 D7 F6 78 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EE78F71200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EE78F72010, 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 0x000001EE78F85CD0, 16 bytes long.
 Data: <&#248;k&#248;x&#238;           > F8 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EE78F86770, 16 bytes long.
 Data: <&#208;k&#248;x&#238;           > D0 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EE78F81A40, 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 0x000001EE78F86540, 16 bytes long.
 Data: <&#168;k&#248;x&#238;           > A8 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE78F85D20, 16 bytes long.
 Data: < k&#248;x&#238;           > 80 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE78F86450, 16 bytes long.
 Data: <Xk&#248;x&#238;           > 58 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EE78F85E10, 16 bytes long.
 Data: <0k&#248;x&#238;           > 30 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE78F84DE0, 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 0x000001EE78F86310, 16 bytes long.
 Data: <(&#243;&#246;x&#238;           > 28 F3 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EE78F819E0, 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 0x000001EE78F86720, 16 bytes long.
 Data: < &#243;&#246;x&#238;           > 00 F3 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE78F859B0, 16 bytes long.
 Data: <&#216;&#242;&#246;x&#238;           > D8 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE78F86360, 16 bytes long.
 Data: <&#176;&#242;&#246;x&#238;           > B0 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE78F85C30, 16 bytes long.
 Data: < &#242;&#246;x&#238;           > 88 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE78F85E60, 16 bytes long.
 Data: <`&#242;&#246;x&#238;           > 60 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE78F86400, 16 bytes long.
 Data: <8&#242;&#246;x&#238;           > 38 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE78F80FC0, 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 0x000001EE78F862C0, 16 bytes long.
 Data: < &#242;&#246;x&#238;           > 10 F2 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE78F6F210, 320 bytes long.
 Data: <&#192;b&#248;x&#238;   &#192; &#248;x&#238;   > C0 62 F8 78 EE 01 00 00 C0 0F F8 78 EE 01 00 00 
{274} normal block at 0x000001EE78F86680, 16 bytes long.
 Data: < k&#248;x&#238;           > 10 6B F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EE78F866D0, 16 bytes long.
 Data: <&#232;j&#248;x&#238;           > E8 6A F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE78F81620, 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 0x000001EE78F86220, 16 bytes long.
 Data: <&#192;j&#248;x&#238;           > C0 6A F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE78F81200, 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 0x000001EE78F864A0, 16 bytes long.
 Data: < j&#248;x&#238;           > 08 6A F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE78F85FA0, 16 bytes long.
 Data: <&#224;i&#248;x&#238;           > E0 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE78F867C0, 16 bytes long.
 Data: <&#184;i&#248;x&#238;           > B8 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE78F85910, 16 bytes long.
 Data: < i&#248;x&#238;           > 90 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EE78F85BE0, 16 bytes long.
 Data: <hi&#248;x&#238;           > 68 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE78F86630, 16 bytes long.
 Data: <@i&#248;x&#238;           > 40 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EE78F865E0, 16 bytes long.
 Data: < S&#248;x&#238;           > 90 53 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EE78F85390, 40 bytes long.
 Data: <&#224;e&#248;x&#238;   0J&#205;z&#238;   > E0 65 F8 78 EE 01 00 00 30 4A CD 7A EE 01 00 00 
{260} normal block at 0x000001EE78F86270, 16 bytes long.
 Data: < i&#248;x&#238;           > 20 69 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EE78F86040, 16 bytes long.
 Data: <&#248;h&#248;x&#238;           > F8 68 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EE78F81140, 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 0x000001EE78F86590, 16 bytes long.
 Data: <&#208;h&#248;x&#238;           > D0 68 F8 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EE78F868D0, 992 bytes long.
 Data: < e&#248;x&#238;   @ &#248;x&#238;   > 90 65 F8 78 EE 01 00 00 40 11 F8 78 EE 01 00 00 
{92} normal block at 0x000001EE78F81AA0, 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 0x000001EE78F7DFC0, 16 bytes long.
 Data: <`&#228;&#246;x&#238;           > 60 E4 F6 78 EE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EE78F6E460, 40 bytes long.
 Data: <&#192;&#223;&#247;x&#238;   &#160; &#248;x&#238;   > C0 DF F7 78 EE 01 00 00 A0 1A F8 78 EE 01 00 00 
{69} normal block at 0x000001EE78F7DAC0, 16 bytes long.
 Data: < &#234; &#187;&#247;           > 80 EA 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE78F7DD90, 16 bytes long.
 Data: <@&#233; &#187;&#247;           > 40 E9 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE78F7D5C0, 16 bytes long.
 Data: <&#248;W~&#187;&#247;           > F8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE78F7D2A0, 16 bytes long.
 Data: <&#216;W~&#187;&#247;           > D8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE78F7D1B0, 16 bytes long.
 Data: <P ~&#187;&#247;           > 50 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE78F7DCF0, 16 bytes long.
 Data: <0 ~&#187;&#247;           > 30 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE78F7D570, 16 bytes long.
 Data: <&#224; ~&#187;&#247;           > E0 02 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE78F7D4D0, 16 bytes long.
 Data: <  ~&#187;&#247;           > 10 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EE78F7D700, 16 bytes long.
 Data: <p ~&#187;&#247;           > 70 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EE78F7DA70, 16 bytes long.
 Data: < &#192;|&#187;&#247;           > 18 C0 7C BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra