Task 38621302

Name p38_2_A23_A28_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND4282_0
Workunit 31572189
Created 20 Apr 2026, 8:49:52 UTC
Sent 20 Apr 2026, 8:50:01 UTC
Report deadline 25 Apr 2026, 8:50:01 UTC
Received 20 Apr 2026, 12:14:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630189
Run time 3 hours 1 min 37 sec
CPU time 2 hours 30 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 106,066.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.14 MB
Peak swap size 13.30 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:13:50 (83084): wrapper (7.9.26016): starting
03:13:50 (83084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
03:13:51 (83084): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:13:51 (83084): 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
06:14:11 (83084): C:/Windows/system32/cmd.exe exited; CPU time 9002.515625
06:14:11 (83084): 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: 344743029 bytes.
Dumping objects ->
{3835311} normal block at 0x000001BDCFB9C6C0, 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 0x000001BDCFB9CAB0, 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 0x000001BDCFB9C340, 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 0x000001BDCFB9C260, 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 0x000001BDCFB9CB20, 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 0x000001BDD18640D0, 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 0x000001BDCFBCEDB0, 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) : {3835222} normal block at 0x000001BDCFB6DFE0, 8 bytes long.
 Data: <  &#174;&#207;&#189;   > 00 00 AE CF BD 01 00 00 
{3834596} normal block at 0x000001BDCFBCECE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833981} normal block at 0x000001BDCFB6E2B0, 8 bytes long.
 Data: <&#224;&#225;&#181;&#207;&#189;   > E0 E1 B5 CF BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001BDCFB61750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BDCFB62760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001BDCFB77090, 16 bytes long.
 Data: < w&#183;&#207;&#189;           > 98 77 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001BDCFB77040, 16 bytes long.
 Data: <pw&#183;&#207;&#189;           > 70 77 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001BDCFB70A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001BDCFB771D0, 16 bytes long.
 Data: <Hw&#183;&#207;&#189;           > 48 77 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BDCFB76910, 16 bytes long.
 Data: < w&#183;&#207;&#189;           > 20 77 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BDCFB764B0, 16 bytes long.
 Data: <&#248;v&#183;&#207;&#189;           > F8 76 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BDCFB76780, 16 bytes long.
 Data: <&#208;v&#183;&#207;&#189;           > D0 76 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BDCFB74940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001BDCFB76FF0, 16 bytes long.
 Data: <  &#182;&#207;&#189;           > 08 08 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BDCFB70990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001BDCFB76CD0, 16 bytes long.
 Data: <&#224; &#182;&#207;&#189;           > E0 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BDCFB77360, 16 bytes long.
 Data: <&#184; &#182;&#207;&#189;           > B8 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BDCFB767D0, 16 bytes long.
 Data: <  &#182;&#207;&#189;           > 90 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BDCFB76FA0, 16 bytes long.
 Data: <h &#182;&#207;&#189;           > 68 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BDCFB76F50, 16 bytes long.
 Data: <@ &#182;&#207;&#189;           > 40 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BDCFB76690, 16 bytes long.
 Data: <  &#182;&#207;&#189;           > 18 07 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BDCFB708D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001BDCFB76A50, 16 bytes long.
 Data: <&#240; &#182;&#207;&#189;           > F0 06 B6 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BDCFB606F0, 320 bytes long.
 Data: <Pj&#183;&#207;&#189;   &#208; &#183;&#207;&#189;   > 50 6A B7 CF BD 01 00 00 D0 08 B7 CF BD 01 00 00 
{286} normal block at 0x000001BDCFB77130, 16 bytes long.
 Data: <&#176;v&#183;&#207;&#189;           > B0 76 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BDCFB76A00, 16 bytes long.
 Data: < v&#183;&#207;&#189;           > 88 76 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BDCFB705D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001BDCFB76C30, 16 bytes long.
 Data: <`v&#183;&#207;&#189;           > 60 76 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BDCFB70450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001BDCFB768C0, 16 bytes long.
 Data: <&#168;u&#183;&#207;&#189;           > A8 75 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BDCFB76F00, 16 bytes long.
 Data: < u&#183;&#207;&#189;           > 80 75 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BDCFB76960, 16 bytes long.
 Data: <Xu&#183;&#207;&#189;           > 58 75 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BDCFB76B40, 16 bytes long.
 Data: <0u&#183;&#207;&#189;           > 30 75 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BDCFB76870, 16 bytes long.
 Data: < u&#183;&#207;&#189;           > 08 75 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BDCFB76B90, 16 bytes long.
 Data: <&#224;t&#183;&#207;&#189;           > E0 74 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BDCFB76C80, 16 bytes long.
 Data: <&#208;H&#183;&#207;&#189;           > D0 48 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BDCFB748D0, 40 bytes long.
 Data: < l&#183;&#207;&#189;   &#208;@&#134;&#209;&#189;   > 80 6C B7 CF BD 01 00 00 D0 40 86 D1 BD 01 00 00 
{272} normal block at 0x000001BDCFB76730, 16 bytes long.
 Data: <&#192;t&#183;&#207;&#189;           > C0 74 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BDCFB765A0, 16 bytes long.
 Data: < t&#183;&#207;&#189;           > 98 74 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BDCFB703F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001BDCFB76EB0, 16 bytes long.
 Data: <pt&#183;&#207;&#189;           > 70 74 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BDCFB77470, 992 bytes long.
 Data: <&#176;n&#183;&#207;&#189;   &#240; &#183;&#207;&#189;   > B0 6E B7 CF BD 01 00 00 F0 03 B7 CF BD 01 00 00 
{104} normal block at 0x000001BDCFB704B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001BDCFB6E3F0, 16 bytes long.
 Data: <&#160;F&#183;&#207;&#189;           > A0 46 B7 CF BD 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001BDCFB746A0, 40 bytes long.
 Data: <&#240;&#227;&#182;&#207;&#189;   &#176; &#183;&#207;&#189;   > F0 E3 B6 CF BD 01 00 00 B0 04 B7 CF BD 01 00 00 
{81} normal block at 0x000001BDCFB6EB70, 16 bytes long.
 Data: < &#234;&#146;&#178;&#246;           > 80 EA 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001BDCFB6E030, 16 bytes long.
 Data: <@&#233;&#146;&#178;&#246;           > 40 E9 92 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001BDCFB6E260, 16 bytes long.
 Data: <&#248;W &#178;&#246;           > F8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001BDCFB6E760, 16 bytes long.
 Data: <&#216;W &#178;&#246;           > D8 57 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001BDCFB6E440, 16 bytes long.
 Data: <P  &#178;&#246;           > 50 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001BDCFB6EAD0, 16 bytes long.
 Data: <0  &#178;&#246;           > 30 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BDCFB6E350, 16 bytes long.
 Data: <&#224;  &#178;&#246;           > E0 02 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BDCFB6E530, 16 bytes long.
 Data: <   &#178;&#246;           > 10 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BDCFB6E4E0, 16 bytes long.
 Data: <p  &#178;&#246;           > 70 04 8F B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BDCFB6EA80, 16 bytes long.
 Data: < &#192; &#178;&#246;           > 18 C0 8D B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra