Task 38627748

Name p38_2_A02_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND3931_0
Workunit 31577580
Created 24 Apr 2026, 13:09:09 UTC
Sent 24 Apr 2026, 13:19:46 UTC
Report deadline 29 Apr 2026, 13:19:46 UTC
Received 25 Apr 2026, 6:23:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 6 hours 53 min 55 sec
CPU time 6 hours 53 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.71 MB
Peak swap size 24.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:43:07 (28460): wrapper (7.9.26016): starting
01:43:07 (28460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
01:43:08 (28460): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:43:08 (28460): 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\3\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\3\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
08:22:57 (28460): C:/Windows/system32/cmd.exe exited; CPU time 24835.734375
08:22:57 (28460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 686151932 bytes.
Dumping objects ->
{3835556} normal block at 0x000001EFD1CAAF30, 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 0x000001EFD1CAA830, 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 0x000001EFD1C85670, 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 0x000001EFD1C850C0, 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 0x000001EFD1C85590, 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 0x000001EFD3D04FB0, 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 0x000001EFD3D1D550, 85 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 0x000001EFD1C7DB30, 8 bytes long.
 Data: <  |&#211;&#239;   > 00 00 7C D3 EF 01 00 00 
{3834685} normal block at 0x000001EFD3D1D370, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001EFD1C7D540, 8 bytes long.
 Data: < L&#214;&#211;&#239;   > 80 4C D6 D3 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EFD1C712F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EFD1C72360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001EFD1C85AE0, 16 bytes long.
 Data: <Hk&#200;&#209;&#239;           > 48 6B C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EFD1C859A0, 16 bytes long.
 Data: < k&#200;&#209;&#239;           > 20 6B C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EFD1C818E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001EFD1C86030, 16 bytes long.
 Data: <&#248;j&#200;&#209;&#239;           > F8 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EFD1C86760, 16 bytes long.
 Data: <&#208;j&#200;&#209;&#239;           > D0 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFD1C861C0, 16 bytes long.
 Data: <&#168;j&#200;&#209;&#239;           > A8 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EFD1C865D0, 16 bytes long.
 Data: < j&#200;&#209;&#239;           > 80 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EFD1C85440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001EFD1C86080, 16 bytes long.
 Data: <&#248;&#182;&#198;&#209;&#239;           > F8 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EFD1C81820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001EFD1C86620, 16 bytes long.
 Data: <&#208;&#182;&#198;&#209;&#239;           > D0 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFD1C86530, 16 bytes long.
 Data: <&#168;&#182;&#198;&#209;&#239;           > A8 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EFD1C86260, 16 bytes long.
 Data: < &#182;&#198;&#209;&#239;           > 80 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EFD1C85C70, 16 bytes long.
 Data: <X&#182;&#198;&#209;&#239;           > 58 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EFD1C85F90, 16 bytes long.
 Data: <0&#182;&#198;&#209;&#239;           > 30 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EFD1C85A90, 16 bytes long.
 Data: < &#182;&#198;&#209;&#239;           > 08 B6 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EFD1C81A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001EFD1C86170, 16 bytes long.
 Data: <&#224;&#181;&#198;&#209;&#239;           > E0 B5 C6 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EFD1C6B5E0, 320 bytes long.
 Data: <pa&#200;&#209;&#239;     &#200;&#209;&#239;   > 70 61 C8 D1 EF 01 00 00 00 1A C8 D1 EF 01 00 00 
{273} normal block at 0x000001EFD1C85E50, 16 bytes long.
 Data: <`j&#200;&#209;&#239;           > 60 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EFD1C85EF0, 16 bytes long.
 Data: <8j&#200;&#209;&#239;           > 38 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EFD1C80EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001EFD1C86350, 16 bytes long.
 Data: < j&#200;&#209;&#239;           > 10 6A C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EFD1C80E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001EFD1C85C20, 16 bytes long.
 Data: <Xi&#200;&#209;&#239;           > 58 69 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFD1C85D10, 16 bytes long.
 Data: <0i&#200;&#209;&#239;           > 30 69 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EFD1C864E0, 16 bytes long.
 Data: < i&#200;&#209;&#239;           > 08 69 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFD1C86210, 16 bytes long.
 Data: <&#224;h&#200;&#209;&#239;           > E0 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EFD1C85B80, 16 bytes long.
 Data: <&#184;h&#200;&#209;&#239;           > B8 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EFD1C85F40, 16 bytes long.
 Data: < h&#200;&#209;&#239;           > 90 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EFD1C85950, 16 bytes long.
 Data: <&#208;S&#200;&#209;&#239;           > D0 53 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EFD1C853D0, 40 bytes long.
 Data: <PY&#200;&#209;&#239;   &#176;O&#208;&#211;&#239;   > 50 59 C8 D1 EF 01 00 00 B0 4F D0 D3 EF 01 00 00 
{259} normal block at 0x000001EFD1C85DB0, 16 bytes long.
 Data: <ph&#200;&#209;&#239;           > 70 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EFD1C85EA0, 16 bytes long.
 Data: <Hh&#200;&#209;&#239;           > 48 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EFD1C80E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001EFD1C86300, 16 bytes long.
 Data: < h&#200;&#209;&#239;           > 20 68 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EFD1C86820, 992 bytes long.
 Data: < c&#200;&#209;&#239;     &#200;&#209;&#239;   > 00 63 C8 D1 EF 01 00 00 00 0E C8 D1 EF 01 00 00 
{91} normal block at 0x000001EFD1C813A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001EFD1C7D4F0, 16 bytes long.
 Data: <&#240;R&#200;&#209;&#239;           > F0 52 C8 D1 EF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EFD1C852F0, 40 bytes long.
 Data: <&#240;&#212;&#199;&#209;&#239;   &#160; &#200;&#209;&#239;   > F0 D4 C7 D1 EF 01 00 00 A0 13 C8 D1 EF 01 00 00 
{68} normal block at 0x000001EFD1C7D450, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EFD1C7DAE0, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EFD1C7D810, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EFD1C7D4A0, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EFD1C7D5E0, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EFD1C7D950, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EFD1C7DDB0, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EFD1C7E030, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EFD1C7DFE0, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EFD1C7D860, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra