Task 38629253

Name p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9143_3
Workunit 31578060
Created 25 Apr 2026, 2:25:36 UTC
Sent 25 Apr 2026, 2:26:14 UTC
Report deadline 30 Apr 2026, 2:26:14 UTC
Received 25 Apr 2026, 4:58:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 32 min 5 sec
CPU time 2 hours 33 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.27 MB
Peak swap size 13.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:27:00 (204836): wrapper (7.9.26016): starting
21:27:00 (204836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
21:27:02 (204836): Library/usr/bin/tar.exe exited; CPU time 0.046875
21:27:02 (204836): 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
23:57:26 (204836): C:/Windows/system32/cmd.exe exited; CPU time 9207.593750
23:57:26 (204836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 204184201 bytes.
Dumping objects ->
{3835311} normal block at 0x0000016E4B685590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000016E4B685360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000016E4B6851A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000016E4B685520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000016E4B684F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000016E4B68D9D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000016E4B6EED00, 102 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) : {3835222} normal block at 0x0000016E49A4D760, 8 bytes long.
 Data: <  &#156;In   > 00 00 9C 49 6E 01 00 00 
{3834575} normal block at 0x0000016E4B6EE780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000016E49A4D620, 8 bytes long.
 Data: < XvKn   > 80 58 76 4B 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016E49A416D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016E49A42A50, 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 0x0000016E49A56350, 16 bytes long.
 Data: <&#184;i&#165;In           > B8 69 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016E49A563F0, 16 bytes long.
 Data: < i&#165;In           > 90 69 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016E49A50040, 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 0x0000016E49A55A40, 16 bytes long.
 Data: <hi&#165;In           > 68 69 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016E49A55FE0, 16 bytes long.
 Data: <@i&#165;In           > 40 69 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016E49A55BD0, 16 bytes long.
 Data: < i&#165;In           > 18 69 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016E49A55F40, 16 bytes long.
 Data: <&#240;h&#165;In           > F0 68 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016E49A54180, 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 0x0000016E49A559F0, 16 bytes long.
 Data: <&#216;&#254;&#163;In           > D8 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016E49A4FE00, 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 0x0000016E49A559A0, 16 bytes long.
 Data: <&#176;&#254;&#163;In           > B0 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016E49A55B80, 16 bytes long.
 Data: < &#254;&#163;In           > 88 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E49A55900, 16 bytes long.
 Data: <`&#254;&#163;In           > 60 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E49A55B30, 16 bytes long.
 Data: <8&#254;&#163;In           > 38 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E49A56620, 16 bytes long.
 Data: < &#254;&#163;In           > 10 FE A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E49A56260, 16 bytes long.
 Data: <&#232;&#253;&#163;In           > E8 FD A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016E49A4FCE0, 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 0x0000016E49A558B0, 16 bytes long.
 Data: <&#192;&#253;&#163;In           > C0 FD A3 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016E49A3FDC0, 320 bytes long.
 Data: <&#176;X&#165;In   &#224;&#252;&#164;In   > B0 58 A5 49 6E 01 00 00 E0 FC A4 49 6E 01 00 00 
{276} normal block at 0x0000016E49A55810, 16 bytes long.
 Data: <&#208;h&#165;In           > D0 68 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E49A55E00, 16 bytes long.
 Data: <&#168;h&#165;In           > A8 68 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E49A4F8C0, 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 0x0000016E49A55A90, 16 bytes long.
 Data: < h&#165;In           > 80 68 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E49A504C0, 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 0x0000016E49A56300, 16 bytes long.
 Data: <&#200;g&#165;In           > C8 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E49A561C0, 16 bytes long.
 Data: <&#160;g&#165;In           > A0 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016E49A55F90, 16 bytes long.
 Data: <xg&#165;In           > 78 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E49A55860, 16 bytes long.
 Data: <Pg&#165;In           > 50 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016E49A557C0, 16 bytes long.
 Data: <(g&#165;In           > 28 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016E49A55720, 16 bytes long.
 Data: < g&#165;In           > 00 67 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016E49A565D0, 16 bytes long.
 Data: <&#224;>&#165;In           > E0 3E A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016E49A53EE0, 40 bytes long.
 Data: <&#208;e&#165;In   &#208;&#217;hKn   > D0 65 A5 49 6E 01 00 00 D0 D9 68 4B 6E 01 00 00 
{262} normal block at 0x0000016E49A563A0, 16 bytes long.
 Data: <&#224;f&#165;In           > E0 66 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016E49A556D0, 16 bytes long.
 Data: <&#184;f&#165;In           > B8 66 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016E49A4FB60, 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 0x0000016E49A55950, 16 bytes long.
 Data: < f&#165;In           > 90 66 A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016E49A56690, 992 bytes long.
 Data: <PY&#165;In   `&#251;&#164;In   > 50 59 A5 49 6E 01 00 00 60 FB A4 49 6E 01 00 00 
{94} normal block at 0x0000016E49A4F9E0, 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 0x0000016E49A4DC10, 16 bytes long.
 Data: <&#240;:&#165;In           > F0 3A A5 49 6E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016E49A53AF0, 40 bytes long.
 Data: < &#220;&#164;In   &#224;&#249;&#164;In   > 10 DC A4 49 6E 01 00 00 E0 F9 A4 49 6E 01 00 00 
{71} normal block at 0x0000016E49A4D990, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016E49A4DBC0, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016E49A4E2F0, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016E49A4DB70, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016E49A4D5D0, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016E49A4DF30, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016E49A4D6C0, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016E49A4D8F0, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016E49A4DFD0, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016E49A4D940, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra