Task 38688638

Name test_20-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3950_0
Workunit 31629968
Created 28 Oct 2026, 15:17:17 UTC
Sent 28 Oct 2026, 15:17:18 UTC
Report deadline 2 Nov 2026, 15:17:18 UTC
Received 28 Oct 2026, 16:40:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 20 min 45 sec
CPU time 15 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.81 MB
Peak swap size 11.52 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:22:01 (22368): wrapper (7.9.26016): starting
12:22:01 (22368): 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
12:22:02 (22368): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:22:02 (22368): 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\13\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\13\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
12:38:57 (22368): C:/Windows/system32/cmd.exe exited; CPU time 942.703125
12:38:57 (22368): 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: 20253647 bytes.
Dumping objects ->
{3835525} normal block at 0x000002346ED82C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000002346ED83350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002346ED832E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x000002346ED82CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000002346ED82DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x0000023470B06A60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x0000023470B639D0, 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) : {3835436} normal block at 0x000002346ED7E190, 8 bytes long.
 Data: <  2o4   > 00 00 32 6F 34 02 00 00 
{3834686} normal block at 0x0000023470B634F0, 140 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 0x000002346ED7E0A0, 8 bytes long.
 Data: <`&#227;&#161;p4   > 60 E3 A1 70 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002346ED77210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002346ED70370, 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 0x000002346ED838C0, 16 bytes long.
 Data: <HK&#216;n4           > 48 4B D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002346ED83870, 16 bytes long.
 Data: < K&#216;n4           > 20 4B D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002346ED7EC20, 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 0x000002346ED84360, 16 bytes long.
 Data: <&#248;J&#216;n4           > F8 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002346ED83FF0, 16 bytes long.
 Data: <&#208;J&#216;n4           > D0 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002346ED83B90, 16 bytes long.
 Data: <&#168;J&#216;n4           > A8 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002346ED835A0, 16 bytes long.
 Data: < J&#216;n4           > 80 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002346ED82F60, 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 0x000002346ED83640, 16 bytes long.
 Data: <&#168;&#242;&#214;n4           > A8 F2 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002346ED7F3A0, 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 0x000002346ED83780, 16 bytes long.
 Data: < &#242;&#214;n4           > 80 F2 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002346ED83BE0, 16 bytes long.
 Data: <X&#242;&#214;n4           > 58 F2 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002346ED83E60, 16 bytes long.
 Data: <0&#242;&#214;n4           > 30 F2 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002346ED84180, 16 bytes long.
 Data: < &#242;&#214;n4           > 08 F2 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002346ED84310, 16 bytes long.
 Data: <&#224;&#241;&#214;n4           > E0 F1 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002346ED842C0, 16 bytes long.
 Data: <&#184;&#241;&#214;n4           > B8 F1 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002346ED7F700, 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 0x000002346ED83730, 16 bytes long.
 Data: < &#241;&#214;n4           > 90 F1 D6 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002346ED6F190, 320 bytes long.
 Data: <07&#216;n4    &#247;&#215;n4   > 30 37 D8 6E 34 02 00 00 00 F7 D7 6E 34 02 00 00 
{274} normal block at 0x000002346ED83D70, 16 bytes long.
 Data: <`J&#216;n4           > 60 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002346ED84270, 16 bytes long.
 Data: <8J&#216;n4           > 38 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002346ED7F2E0, 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 0x000002346ED83AA0, 16 bytes long.
 Data: < J&#216;n4           > 10 4A D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002346ED7F280, 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 0x000002346ED83E10, 16 bytes long.
 Data: <XI&#216;n4           > 58 49 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002346ED83960, 16 bytes long.
 Data: <0I&#216;n4           > 30 49 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002346ED83F00, 16 bytes long.
 Data: < I&#216;n4           > 08 49 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002346ED84040, 16 bytes long.
 Data: <&#224;H&#216;n4           > E0 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002346ED83F50, 16 bytes long.
 Data: <&#184;H&#216;n4           > B8 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002346ED835F0, 16 bytes long.
 Data: < H&#216;n4           > 90 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002346ED83DC0, 16 bytes long.
 Data: < .&#216;n4           > 80 2E D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002346ED82E80, 40 bytes long.
 Data: <&#192;=&#216;n4   `j&#176;p4   > C0 3D D8 6E 34 02 00 00 60 6A B0 70 34 02 00 00 
{260} normal block at 0x000002346ED83C30, 16 bytes long.
 Data: <pH&#216;n4           > 70 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002346ED83910, 16 bytes long.
 Data: <HH&#216;n4           > 48 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002346ED7FA00, 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 0x000002346ED834B0, 16 bytes long.
 Data: < H&#216;n4           > 20 48 D8 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002346ED84820, 992 bytes long.
 Data: <&#176;4&#216;n4    &#250;&#215;n4   > B0 34 D8 6E 34 02 00 00 00 FA D7 6E 34 02 00 00 
{92} normal block at 0x000002346ED7F100, 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 0x000002346ED7DE70, 16 bytes long.
 Data: <0&#217;&#215;n4           > 30 D9 D7 6E 34 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002346ED7D930, 40 bytes long.
 Data: <p&#222;&#215;n4    &#241;&#215;n4   > 70 DE D7 6E 34 02 00 00 00 F1 D7 6E 34 02 00 00 
{69} normal block at 0x000002346ED7E5A0, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002346ED7E870, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002346ED7E500, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002346ED7E460, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002346ED7DD30, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002346ED7DB50, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002346ED7E690, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002346ED7E280, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002346ED7E730, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002346ED7E910, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra