Task 38624388

Name p38_2_A22_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND3264_0
Workunit 31574786
Created 22 Apr 2026, 21:34:19 UTC
Sent 22 Apr 2026, 21:34:26 UTC
Report deadline 27 Apr 2026, 21:34:26 UTC
Received 23 Apr 2026, 2:07:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 44 min 27 sec
CPU time 3 hours 44 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.02 MB
Peak swap size 6.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:29:15 (9264): wrapper (7.9.26016): starting
00:29:15 (9264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
00:29:16 (9264): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:29:16 (9264): 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\6\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\6\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
04:07:16 (9264): C:/Windows/system32/cmd.exe exited; CPU time 13467.781250
04:07:16 (9264): 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: 235320731 bytes.
Dumping objects ->
{3835260} normal block at 0x00000150E5516DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x00000150E5516D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000150E5516CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000150E55166C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000150E5517060, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x00000150E70BBD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000150E7093D80, 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) : {3835171} normal block at 0x00000150E54E79D0, 8 bytes long.
 Data: <  L&#229;P   > 00 00 4C E5 50 01 00 00 
{3834557} normal block at 0x00000150E7093B10, 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 0x00000150E54E7930, 8 bytes long.
 Data: < &#148; &#231;P   > 90 94 1C E7 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000150E54F1AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000150E54D61B0, 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 0x00000150E54F38E0, 16 bytes long.
 Data: <XBO&#229;P           > 58 42 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000150E54F3AC0, 16 bytes long.
 Data: <0BO&#229;P           > 30 42 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000150E54EBBE0, 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 0x00000150E54F31B0, 16 bytes long.
 Data: < BO&#229;P           > 08 42 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000150E54F2E40, 16 bytes long.
 Data: <&#224;AO&#229;P           > E0 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000150E54F3110, 16 bytes long.
 Data: <&#184;AO&#229;P           > B8 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000150E54F37F0, 16 bytes long.
 Data: < AO&#229;P           > 90 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000150E54EDF70, 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 0x00000150E54F36B0, 16 bytes long.
 Data: <HaM&#229;P           > 48 61 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000150E54EBFA0, 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 0x00000150E54F3200, 16 bytes long.
 Data: < aM&#229;P           > 20 61 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000150E54F3890, 16 bytes long.
 Data: <&#248;`M&#229;P           > F8 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000150E54F3610, 16 bytes long.
 Data: <&#208;`M&#229;P           > D0 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000150E54F30C0, 16 bytes long.
 Data: <&#168;`M&#229;P           > A8 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000150E54F37A0, 16 bytes long.
 Data: < `M&#229;P           > 80 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000150E54F3840, 16 bytes long.
 Data: <X`M&#229;P           > 58 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000150E54EC060, 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 0x00000150E54F32F0, 16 bytes long.
 Data: <0`M&#229;P           > 30 60 4D E5 50 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000150E54D6030, 320 bytes long.
 Data: <&#240;2O&#229;P   `&#192;N&#229;P   > F0 32 4F E5 50 01 00 00 60 C0 4E E5 50 01 00 00 
{274} normal block at 0x00000150E54F3700, 16 bytes long.
 Data: <pAO&#229;P           > 70 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000150E54F3480, 16 bytes long.
 Data: <HAO&#229;P           > 48 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000150E54EC420, 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 0x00000150E54F3160, 16 bytes long.
 Data: < AO&#229;P           > 20 41 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000150E54EC600, 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 0x00000150E54F3020, 16 bytes long.
 Data: <h@O&#229;P           > 68 40 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000150E54F3A20, 16 bytes long.
 Data: <@@O&#229;P           > 40 40 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000150E54F3750, 16 bytes long.
 Data: < @O&#229;P           > 18 40 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000150E54F2FD0, 16 bytes long.
 Data: <&#240;?O&#229;P           > F0 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000150E54F39D0, 16 bytes long.
 Data: <&#200;?O&#229;P           > C8 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000150E54F34D0, 16 bytes long.
 Data: <&#160;?O&#229;P           > A0 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000150E54F3570, 16 bytes long.
 Data: <&#240;&#219;N&#229;P           > F0 DB 4E E5 50 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000150E54EDBF0, 40 bytes long.
 Data: <p5O&#229;P   @&#189; &#231;P   > 70 35 4F E5 50 01 00 00 40 BD 0B E7 50 01 00 00 
{260} normal block at 0x00000150E54F3980, 16 bytes long.
 Data: < ?O&#229;P           > 80 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000150E54F2F80, 16 bytes long.
 Data: <X?O&#229;P           > 58 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000150E54EC7E0, 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 0x00000150E54F2F30, 16 bytes long.
 Data: <0?O&#229;P           > 30 3F 4F E5 50 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000150E54F3F30, 992 bytes long.
 Data: <0/O&#229;P   &#224;&#199;N&#229;P   > 30 2F 4F E5 50 01 00 00 E0 C7 4E E5 50 01 00 00 
{92} normal block at 0x00000150E54EBC40, 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 0x00000150E54E7200, 16 bytes long.
 Data: <0&#218;N&#229;P           > 30 DA 4E E5 50 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000150E54EDA30, 40 bytes long.
 Data: < rN&#229;P   @&#188;N&#229;P   > 00 72 4E E5 50 01 00 00 40 BC 4E E5 50 01 00 00 
{69} normal block at 0x00000150E54E6F30, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000150E54E74D0, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000150E54E6EE0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000150E54E7430, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000150E54E70C0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000150E54E7700, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000150E54E6CB0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000150E54E71B0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000150E54E7480, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000150E54E6B20, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra