Task 38687369

Name test_450-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND3840_0
Workunit 31628761
Created 28 Oct 2026, 7:27:41 UTC
Sent 28 Oct 2026, 7:27:47 UTC
Report deadline 2 Nov 2026, 7:27:47 UTC
Received 28 Oct 2026, 8:34:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590389
Run time 53 min 51 sec
CPU time 38 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,993.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.80 MB
Peak swap size 5.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:41:26 (5924): wrapper (7.9.26016): starting
03:41:26 (5924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
03:41:29 (5924): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:41:29 (5924): 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\Boinc2\slots\5\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\Boinc2\slots\5\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:34:07 (5924): C:/Windows/system32/cmd.exe exited; CPU time 2283.546875
04:34:07 (5924): 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: 38901085 bytes.
Dumping objects ->
{3835333} normal block at 0x00000222E1CD4870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x00000222E1CD4790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x00000222E1CD4C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x00000222E1CD4B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000222E1CD4720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x00000222E1BEBEB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000222E1C4D580, 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) : {3835243} normal block at 0x00000222E0136760, 8 bytes long.
 Data: <   &#224;"   > 00 00 10 E0 22 02 00 00 
{3834581} normal block at 0x00000222E1C4D8F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000222E01372F0, 8 bytes long.
 Data: <PP&#205;&#225;"   > 50 50 CD E1 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000222E01402C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000222E012AF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000222E0141A80, 16 bytes long.
 Data: <&#200;7 &#224;"           > C8 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222E0141710, 16 bytes long.
 Data: <&#160;7 &#224;"           > A0 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222E013CC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000222E01416C0, 16 bytes long.
 Data: <x7 &#224;"           > 78 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222E0141620, 16 bytes long.
 Data: <P7 &#224;"           > 50 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222E0141C10, 16 bytes long.
 Data: <(7 &#224;"           > 28 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000222E0141A30, 16 bytes long.
 Data: < 7 &#224;"           > 00 37 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222E013B8B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000222E0141580, 16 bytes long.
 Data: <&#232;&#197; &#224;"           > E8 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222E013D0D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000222E0141530, 16 bytes long.
 Data: <&#192;&#197; &#224;"           > C0 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222E01419E0, 16 bytes long.
 Data: < &#197; &#224;"           > 98 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222E0141990, 16 bytes long.
 Data: <p&#197; &#224;"           > 70 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222E0141440, 16 bytes long.
 Data: <H&#197; &#224;"           > 48 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222E01414E0, 16 bytes long.
 Data: < &#197; &#224;"           > 20 C5 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222E0141E90, 16 bytes long.
 Data: <&#248;&#196; &#224;"           > F8 C4 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222E013CD70, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x00000222E0141670, 16 bytes long.
 Data: <&#208;&#196; &#224;"           > D0 C4 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000222E013C4D0, 320 bytes long.
 Data: <p  &#224;"   p&#205; &#224;"   > 70 16 14 E0 22 02 00 00 70 CD 13 E0 22 02 00 00 
{270} normal block at 0x00000222E01413F0, 16 bytes long.
 Data: <&#224;6 &#224;"           > E0 36 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222E0141120, 16 bytes long.
 Data: <&#184;6 &#224;"           > B8 36 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222E013CAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000222E0141940, 16 bytes long.
 Data: < 6 &#224;"           > 90 36 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222E013D610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000222E0141D50, 16 bytes long.
 Data: <&#216;5 &#224;"           > D8 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222E0141BC0, 16 bytes long.
 Data: <&#176;5 &#224;"           > B0 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222E01413A0, 16 bytes long.
 Data: < 5 &#224;"           > 88 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222E01412B0, 16 bytes long.
 Data: <`5 &#224;"           > 60 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222E0141B70, 16 bytes long.
 Data: <85 &#224;"           > 38 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222E0141850, 16 bytes long.
 Data: < 5 &#224;"           > 10 35 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222E01415D0, 16 bytes long.
 Data: < &#178; &#224;"           > 90 B2 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222E013B290, 40 bytes long.
 Data: <&#208;  &#224;"   &#176;&#190;&#190;&#225;"   > D0 15 14 E0 22 02 00 00 B0 BE BE E1 22 02 00 00 
{256} normal block at 0x00000222E01411C0, 16 bytes long.
 Data: <&#240;4 &#224;"           > F0 34 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000222E0141490, 16 bytes long.
 Data: <&#200;4 &#224;"           > C8 34 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000222E013C9B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000222E0141760, 16 bytes long.
 Data: <&#160;4 &#224;"           > A0 34 14 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000222E01434A0, 992 bytes long.
 Data: <`  &#224;"   &#176;&#201; &#224;"   > 60 17 14 E0 22 02 00 00 B0 C9 13 E0 22 02 00 00 
{88} normal block at 0x00000222E013CBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000222E0136940, 16 bytes long.
 Data: <&#208;&#183; &#224;"           > D0 B7 13 E0 22 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000222E013B7D0, 40 bytes long.
 Data: <@i &#224;"   &#240;&#203; &#224;"   > 40 69 13 E0 22 02 00 00 F0 CB 13 E0 22 02 00 00 
{65} normal block at 0x00000222E0136EE0, 16 bytes long.
 Data: < &#234;&#246; &#246;           > 80 EA F6 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222E01372A0, 16 bytes long.
 Data: <@&#233;&#246; &#246;           > 40 E9 F6 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222E0136710, 16 bytes long.
 Data: <&#248;W&#243; &#246;           > F8 57 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222E0137250, 16 bytes long.
 Data: <&#216;W&#243; &#246;           > D8 57 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222E0137160, 16 bytes long.
 Data: <P &#243; &#246;           > 50 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222E0136990, 16 bytes long.
 Data: <0 &#243; &#246;           > 30 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000222E0137110, 16 bytes long.
 Data: <&#224; &#243; &#246;           > E0 02 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000222E01370C0, 16 bytes long.
 Data: <  &#243; &#246;           > 10 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000222E0136D50, 16 bytes long.
 Data: <p &#243; &#246;           > 70 04 F3 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000222E0136BC0, 16 bytes long.
 Data: < &#192;&#241; &#246;           > 18 C0 F1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra