Task 38696657

Name test_336-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8973_0
Workunit 31637278
Created 1 Nov 2026, 3:00:13 UTC
Sent 1 Nov 2026, 3:00:22 UTC
Report deadline 6 Nov 2026, 3:00:22 UTC
Received 3 Nov 2026, 10:19:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652201
Run time 1 hours 0 min 47 sec
CPU time 51 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.04 MB
Peak swap size 6.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:19:24 (20056): wrapper (7.9.26016): starting
01:19:24 (20056): 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
01:19:27 (20056): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:19:27 (20056): 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\15\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\15\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
02:18:55 (20056): C:/Windows/system32/cmd.exe exited; CPU time 3069.593750
02:18:55 (20056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 54783595 bytes.
Dumping objects ->
{3835327} normal block at 0x0000019D2024C5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000019D1E514D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000019D1E514B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835294} normal block at 0x0000019D1E514AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x0000019D1E514A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835252} normal block at 0x0000019D202987F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000019D201C0B90, 160 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) : {3835238} normal block at 0x0000019D1E50E7C0, 8 bytes long.
 Data: <  N     > 00 00 4E 1E 9D 01 00 00 
{3834593} normal block at 0x0000019D201C0E30, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019D1E50F580, 8 bytes long.
 Data: < &#205;V     > 00 CD 56 1E 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019D1E5113C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019D1E506980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019D1E515770, 16 bytes long.
 Data: <XeQ             > 58 65 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019D1E515360, 16 bytes long.
 Data: <0eQ             > 30 65 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019D1E50F730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019D1E515A40, 16 bytes long.
 Data: < eQ             > 08 65 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019D1E516170, 16 bytes long.
 Data: <&#224;dQ             > E0 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019D1E516120, 16 bytes long.
 Data: <&#184;dQ             > B8 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019D1E515F90, 16 bytes long.
 Data: < dQ             > 90 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019D1E514660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019D1E515F40, 16 bytes long.
 Data: < &#239;O             > 18 EF 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D1E5101B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019D1E5160D0, 16 bytes long.
 Data: <&#240;&#238;O             > F0 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019D1E515EF0, 16 bytes long.
 Data: <&#200;&#238;O             > C8 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019D1E515E50, 16 bytes long.
 Data: <&#160;&#238;O             > A0 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019D1E515630, 16 bytes long.
 Data: <x&#238;O             > 78 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019D1E515900, 16 bytes long.
 Data: <P&#238;O             > 50 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019D1E5159A0, 16 bytes long.
 Data: <(&#238;O             > 28 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019D1E50FA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019D1E5154F0, 16 bytes long.
 Data: < &#238;O             > 00 EE 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019D1E4FEE00, 320 bytes long.
 Data: <&#240;TQ      &#250;P     > F0 54 51 1E 9D 01 00 00 90 FA 50 1E 9D 01 00 00 
{277} normal block at 0x0000019D1E515950, 16 bytes long.
 Data: <pdQ             > 70 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019D1E515540, 16 bytes long.
 Data: <HdQ             > 48 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019D1E50FF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019D1E515590, 16 bytes long.
 Data: < dQ             > 20 64 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019D1E510630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019D1E5159F0, 16 bytes long.
 Data: <hcQ             > 68 63 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019D1E515450, 16 bytes long.
 Data: <@cQ             > 40 63 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D1E515B80, 16 bytes long.
 Data: < cQ             > 18 63 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019D1E516030, 16 bytes long.
 Data: <&#240;bQ             > F0 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019D1E515A90, 16 bytes long.
 Data: <&#200;bQ             > C8 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D1E515400, 16 bytes long.
 Data: <&#160;bQ             > A0 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D1E516080, 16 bytes long.
 Data: < HQ             > 20 48 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019D1E514820, 40 bytes long.
 Data: < `Q     &#240;&#135;)     > 80 60 51 1E 9D 01 00 00 F0 87 29 20 9D 01 00 00 
{263} normal block at 0x0000019D1E515E00, 16 bytes long.
 Data: < bQ             > 80 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019D1E515FE0, 16 bytes long.
 Data: <XbQ             > 58 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019D1E50FC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019D1E5154A0, 16 bytes long.
 Data: <0bQ             > 30 62 51 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019D1E516230, 992 bytes long.
 Data: <&#160;TQ      &#252;P     > A0 54 51 1E 9D 01 00 00 10 FC 50 1E 9D 01 00 00 
{95} normal block at 0x0000019D1E50FA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019D1E50EC20, 16 bytes long.
 Data: <&#208;&#211;O             > D0 D3 4F 1E 9D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019D1E4FD3D0, 40 bytes long.
 Data: < &#236;P     0&#250;P     > 20 EC 50 1E 9D 01 00 00 30 FA 50 1E 9D 01 00 00 
{72} normal block at 0x0000019D1E50F3F0, 16 bytes long.
 Data: < &#234;&#169;[&#246;           > 80 EA A9 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019D1E50F440, 16 bytes long.
 Data: <@&#233;&#169;[&#246;           > 40 E9 A9 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019D1E50E770, 16 bytes long.
 Data: <&#248;W&#166;[&#246;           > F8 57 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019D1E50F3A0, 16 bytes long.
 Data: <&#216;W&#166;[&#246;           > D8 57 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019D1E50F260, 16 bytes long.
 Data: <P &#166;[&#246;           > 50 04 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019D1E50F490, 16 bytes long.
 Data: <0 &#166;[&#246;           > 30 04 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019D1E50EF90, 16 bytes long.
 Data: <&#224; &#166;[&#246;           > E0 02 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019D1E50F350, 16 bytes long.
 Data: <  &#166;[&#246;           > 10 04 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019D1E50F210, 16 bytes long.
 Data: <p &#166;[&#246;           > 70 04 A6 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D1E50EC70, 16 bytes long.
 Data: < &#192;&#164;[&#246;           > 18 C0 A4 5B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra