Task 38623661

Name p38_A32_A07_r0_3-QUICO_ATM_OpenFF_p38-5-6-RND9342_1
Workunit 31574075
Created 21 Apr 2026, 19:17:20 UTC
Sent 21 Apr 2026, 19:17:23 UTC
Report deadline 26 Apr 2026, 19:17:23 UTC
Received 22 Apr 2026, 0:07:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 39 min 48 sec
CPU time 4 hours 39 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.83 MB
Peak swap size 13.20 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:29:33 (21128): wrapper (7.9.26016): starting
12:29:33 (21128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
12:29:34 (21128): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:29:34 (21128): 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\1\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\1\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
17:07:03 (21128): C:/Windows/system32/cmd.exe exited; CPU time 16788.093750
17:07:03 (21128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 217161567 bytes.
Dumping objects ->
{3835320} normal block at 0x0000014EB3809EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000014EB3809340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000014EB3809AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000014EB1A65290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000014EB1A650D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000014EB381BB00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000014EB1A8A2C0, 155 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) : {3835231} normal block at 0x0000014EB1A5DC50, 8 bytes long.
 Data: <   &#178;N   > 00 00 0C B2 4E 01 00 00 
{3834583} normal block at 0x0000014EB1A8A020, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000014EB1A5DBB0, 8 bytes long.
 Data: <&#160;&#215;&#164;&#177;N   > A0 D7 A4 B1 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014EB1A512E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014EB1A51AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000014EB1A66300, 16 bytes long.
 Data: <&#248;j&#166;&#177;N           > F8 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014EB1A65C20, 16 bytes long.
 Data: <&#208;j&#166;&#177;N           > D0 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014EB1A61400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000014EB1A665D0, 16 bytes long.
 Data: <&#168;j&#166;&#177;N           > A8 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014EB1A65BD0, 16 bytes long.
 Data: < j&#166;&#177;N           > 80 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014EB1A65DB0, 16 bytes long.
 Data: <Xj&#166;&#177;N           > 58 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014EB1A66580, 16 bytes long.
 Data: <0j&#166;&#177;N           > 30 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014EB1A64C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000014EB1A65B30, 16 bytes long.
 Data: <&#200;&#242;&#164;&#177;N           > C8 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014EB1A61340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000014EB1A65C70, 16 bytes long.
 Data: <&#160;&#242;&#164;&#177;N           > A0 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014EB1A65950, 16 bytes long.
 Data: <x&#242;&#164;&#177;N           > 78 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014EB1A659F0, 16 bytes long.
 Data: <P&#242;&#164;&#177;N           > 50 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014EB1A65900, 16 bytes long.
 Data: <(&#242;&#164;&#177;N           > 28 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014EB1A65810, 16 bytes long.
 Data: < &#242;&#164;&#177;N           > 00 F2 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014EB1A662B0, 16 bytes long.
 Data: <&#216;&#241;&#164;&#177;N           > D8 F1 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014EB1A614C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000014EB1A65A40, 16 bytes long.
 Data: <&#176;&#241;&#164;&#177;N           > B0 F1 A4 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014EB1A4F1B0, 320 bytes long.
 Data: <@Z&#166;&#177;N   &#192; &#166;&#177;N   > 40 5A A6 B1 4E 01 00 00 C0 14 A6 B1 4E 01 00 00 
{275} normal block at 0x0000014EB1A65AE0, 16 bytes long.
 Data: < j&#166;&#177;N           > 10 6A A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014EB1A66170, 16 bytes long.
 Data: <&#232;i&#166;&#177;N           > E8 69 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014EB1A61B80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000014EB1A65E50, 16 bytes long.
 Data: <&#192;i&#166;&#177;N           > C0 69 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014EB1A61880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000014EB1A65D60, 16 bytes long.
 Data: < i&#166;&#177;N           > 08 69 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014EB1A661C0, 16 bytes long.
 Data: <&#224;h&#166;&#177;N           > E0 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014EB1A66710, 16 bytes long.
 Data: <&#184;h&#166;&#177;N           > B8 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014EB1A66030, 16 bytes long.
 Data: < h&#166;&#177;N           > 90 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014EB1A66260, 16 bytes long.
 Data: <hh&#166;&#177;N           > 68 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014EB1A65FE0, 16 bytes long.
 Data: <@h&#166;&#177;N           > 40 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014EB1A66760, 16 bytes long.
 Data: <&#192;M&#166;&#177;N           > C0 4D A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014EB1A64DC0, 40 bytes long.
 Data: <`g&#166;&#177;N    &#187; &#179;N   > 60 67 A6 B1 4E 01 00 00 00 BB 81 B3 4E 01 00 00 
{261} normal block at 0x0000014EB1A65EF0, 16 bytes long.
 Data: < h&#166;&#177;N           > 20 68 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014EB1A66350, 16 bytes long.
 Data: <&#248;g&#166;&#177;N           > F8 67 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014EB1A60EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000014EB1A65CC0, 16 bytes long.
 Data: <&#208;g&#166;&#177;N           > D0 67 A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014EB1A667D0, 992 bytes long.
 Data: <&#192;\&#166;&#177;N   &#192; &#166;&#177;N   > C0 5C A6 B1 4E 01 00 00 C0 0E A6 B1 4E 01 00 00 
{93} normal block at 0x0000014EB1A60E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000014EB1A5D110, 16 bytes long.
 Data: < L&#166;&#177;N           > 00 4C A6 B1 4E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014EB1A64C00, 40 bytes long.
 Data: < &#209;&#165;&#177;N   ` &#166;&#177;N   > 10 D1 A5 B1 4E 01 00 00 60 0E A6 B1 4E 01 00 00 
{70} normal block at 0x0000014EB1A5E060, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014EB1A5DD40, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014EB1A5D200, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014EB1A5D1B0, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014EB1A5D2F0, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014EB1A5D480, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014EB1A5DFC0, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014EB1A5D750, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014EB1A5D610, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014EB1A5DDE0, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra