Task 38619792

Name p38_2_A19_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND3579_0
Workunit 31571104
Created 19 Apr 2026, 1:48:32 UTC
Sent 19 Apr 2026, 1:49:09 UTC
Report deadline 24 Apr 2026, 1:49:09 UTC
Received 19 Apr 2026, 7:21:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 5 hours 13 min 21 sec
CPU time 5 hours 13 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,024.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.92 MB
Peak swap size 13.12 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:12:09 (60368): wrapper (7.9.26016): starting
22:12:09 (60368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
22:12:11 (60368): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:12:11 (60368): 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
03:20:56 (60368): C:/Windows/system32/cmd.exe exited; CPU time 18801.140625
03:20:56 (60368): 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: 558180037 bytes.
Dumping objects ->
{3835426} normal block at 0x000002A66A98E0B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000002A66A98EC10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000002A66A98E3C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000002A66A98E4A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002A66A98EB30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000002A66C6C0F50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000002A66A9C4540, 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) : {3835337} normal block at 0x000002A66A95D440, 8 bytes long.
 Data: <  Bl&#166;   > 00 00 42 6C A6 02 00 00 
{3834683} normal block at 0x000002A66A9C42D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000002A66A95D350, 8 bytes long.
 Data: <p&#234;&#163;j&#166;   > 70 EA A3 6A A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000002A66A94DB10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000002A66A954AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000002A66A96B0D0, 16 bytes long.
 Data: <&#168;x&#150;j&#166;           > A8 78 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000002A66A96AD10, 16 bytes long.
 Data: < x&#150;j&#166;           > 80 78 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000002A66A968E40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000002A66A96B440, 16 bytes long.
 Data: <Xx&#150;j&#166;           > 58 78 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000002A66A96ADB0, 16 bytes long.
 Data: <0x&#150;j&#166;           > 30 78 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000002A66A96BC60, 16 bytes long.
 Data: < x&#150;j&#166;           > 08 78 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000002A66A96BBC0, 16 bytes long.
 Data: <&#224;w&#150;j&#166;           > E0 77 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000002A66A968910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000002A66A96B2B0, 16 bytes long.
 Data: <&#248;&#233;&#148;j&#166;           > F8 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000002A66A968DE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000002A66A96B080, 16 bytes long.
 Data: <&#208;&#233;&#148;j&#166;           > D0 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000002A66A96AFE0, 16 bytes long.
 Data: <&#168;&#233;&#148;j&#166;           > A8 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000002A66A96BB70, 16 bytes long.
 Data: < &#233;&#148;j&#166;           > 80 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000002A66A96BB20, 16 bytes long.
 Data: <X&#233;&#148;j&#166;           > 58 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000002A66A96BAD0, 16 bytes long.
 Data: <0&#233;&#148;j&#166;           > 30 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000002A66A96AEA0, 16 bytes long.
 Data: < &#233;&#148;j&#166;           > 08 E9 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000002A66A969440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000002A66A96BA80, 16 bytes long.
 Data: <&#224;&#232;&#148;j&#166;           > E0 E8 94 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000002A66A94E8E0, 320 bytes long.
 Data: < &#186;&#150;j&#166;   @&#148;&#150;j&#166;   > 80 BA 96 6A A6 02 00 00 40 94 96 6A A6 02 00 00 
{313} normal block at 0x000002A66A96B3F0, 16 bytes long.
 Data: <&#192;w&#150;j&#166;           > C0 77 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000002A66A96B260, 16 bytes long.
 Data: < w&#150;j&#166;           > 98 77 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002A66A969BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000002A66A96BA30, 16 bytes long.
 Data: <pw&#150;j&#166;           > 70 77 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002A66A968D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000002A66A96B490, 16 bytes long.
 Data: <&#184;v&#150;j&#166;           > B8 76 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002A66A96B7B0, 16 bytes long.
 Data: < v&#150;j&#166;           > 90 76 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002A66A96B030, 16 bytes long.
 Data: <hv&#150;j&#166;           > 68 76 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002A66A96B170, 16 bytes long.
 Data: <@v&#150;j&#166;           > 40 76 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002A66A96AF40, 16 bytes long.
 Data: < v&#150;j&#166;           > 18 76 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002A66A96AEF0, 16 bytes long.
 Data: <&#240;u&#150;j&#166;           > F0 75 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A66A96B300, 16 bytes long.
 Data: <&#240;&#137;&#150;j&#166;           > F0 89 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A66A9689F0, 40 bytes long.
 Data: < &#179;&#150;j&#166;   P ll&#166;   > 00 B3 96 6A A6 02 00 00 50 0F 6C 6C A6 02 00 00 
{299} normal block at 0x000002A66A96AF90, 16 bytes long.
 Data: <&#208;u&#150;j&#166;           > D0 75 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A66A96AE00, 16 bytes long.
 Data: <&#168;u&#150;j&#166;           > A8 75 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A66A968FC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000002A66A96B9E0, 16 bytes long.
 Data: < u&#150;j&#166;           > 80 75 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A66A967580, 992 bytes long.
 Data: <&#224;&#185;&#150;j&#166;   &#192; &#150;j&#166;   > E0 B9 96 6A A6 02 00 00 C0 8F 96 6A A6 02 00 00 
{131} normal block at 0x000002A66A969380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000002A66A95D7B0, 16 bytes long.
 Data: <&#160; &#150;j&#166;           > A0 88 96 6A A6 02 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000002A66A9688A0, 40 bytes long.
 Data: <&#176;&#215;&#149;j&#166;    &#147;&#150;j&#166;   > B0 D7 95 6A A6 02 00 00 80 93 96 6A A6 02 00 00 
{108} normal block at 0x000002A66A95CC20, 16 bytes long.
 Data: < &#234;Ov&#246;           > 80 EA 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000002A66A95D260, 16 bytes long.
 Data: <@&#233;Ov&#246;           > 40 E9 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002A66A95C860, 16 bytes long.
 Data: <&#248;WLv&#246;           > F8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002A66A95D6C0, 16 bytes long.
 Data: <&#216;WLv&#246;           > D8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002A66A95D210, 16 bytes long.
 Data: <P Lv&#246;           > 50 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000002A66A95CA90, 16 bytes long.
 Data: <0 Lv&#246;           > 30 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000002A66A95D120, 16 bytes long.
 Data: <&#224; Lv&#246;           > E0 02 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000002A66A95D620, 16 bytes long.
 Data: <  Lv&#246;           > 10 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002A66A95CAE0, 16 bytes long.
 Data: <p Lv&#246;           > 70 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002A66A95D3F0, 16 bytes long.
 Data: < &#192;Jv&#246;           > 18 C0 4A 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra