Task 38677871

Name test_656-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND4589_0
Workunit 31619725
Created 26 Oct 2026, 15:40:14 UTC
Sent 26 Oct 2026, 15:40:20 UTC
Report deadline 31 Oct 2026, 15:40:20 UTC
Received 26 Oct 2026, 16:00:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638078
Run time 20 min 2 sec
CPU time 17 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 51,075.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 809.11 MB
Peak swap size 10.09 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:41:08 (12696): wrapper (7.9.26016): starting
16:41:08 (12696): 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
16:41:09 (12696): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:41:09 (12696): 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 'D:\ProgramData\BOINC\slots\24\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 'D:\ProgramData\BOINC\slots\24\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
17:00:27 (12696): C:/Windows/system32/cmd.exe exited; CPU time 1031.156250
17:00:27 (12696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 26713282 bytes.
Dumping objects ->
{3835471} normal block at 0x000001CB144BB0A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001CB144BABD0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000001CB127450D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835438} normal block at 0x000001CB12745060, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001CB12744F80, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835396} normal block at 0x000001CB144A82F0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x000001CB144BC510, 85 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) : {3835382} normal block at 0x000001CB1273DCE0, 8 bytes long.
 Data: <  m &#203;   > 00 00 6D 12 CB 01 00 00 
{3834663} normal block at 0x000001CB144BC150, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001CB1273DEC0, 8 bytes long.
 Data: <&#208;JP &#203;   > D0 4A 50 14 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CB12741500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CB12736800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001CB12745C90, 16 bytes long.
 Data: <8it &#203;           > 38 69 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CB12745AB0, 16 bytes long.
 Data: < it &#203;           > 10 69 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CB1273F170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001CB12745DD0, 16 bytes long.
 Data: <&#232;ht &#203;           > E8 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CB127463C0, 16 bytes long.
 Data: <&#192;ht &#203;           > C0 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB12746370, 16 bytes long.
 Data: < ht &#203;           > 98 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CB12745970, 16 bytes long.
 Data: <pht &#203;           > 70 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB12745140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001CB12745A60, 16 bytes long.
 Data: <X&#196;r &#203;           > 58 C4 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CB1273F950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001CB12745830, 16 bytes long.
 Data: <0&#196;r &#203;           > 30 C4 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CB12746280, 16 bytes long.
 Data: < &#196;r &#203;           > 08 C4 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB12745BF0, 16 bytes long.
 Data: <&#224;&#195;r &#203;           > E0 C3 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CB12745E20, 16 bytes long.
 Data: <&#184;&#195;r &#203;           > B8 C3 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB12745F10, 16 bytes long.
 Data: < &#195;r &#203;           > 90 C3 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CB12746190, 16 bytes long.
 Data: <h&#195;r &#203;           > 68 C3 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CB1273F770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001CB127457E0, 16 bytes long.
 Data: <@&#195;r &#203;           > 40 C3 72 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB1272C340, 320 bytes long.
 Data: <&#224;Wt &#203;   p&#247;s &#203;   > E0 57 74 12 CB 01 00 00 70 F7 73 12 CB 01 00 00 
{280} normal block at 0x000001CB12746320, 16 bytes long.
 Data: <Pht &#203;           > 50 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CB12745B00, 16 bytes long.
 Data: <(ht &#203;           > 28 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB1273F5F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001CB12745BA0, 16 bytes long.
 Data: < ht &#203;           > 00 68 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CB1273FC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001CB127458D0, 16 bytes long.
 Data: <Hgt &#203;           > 48 67 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CB12746230, 16 bytes long.
 Data: < gt &#203;           > 20 67 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CB12745A10, 16 bytes long.
 Data: <&#248;ft &#203;           > F8 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CB127459C0, 16 bytes long.
 Data: <&#208;ft &#203;           > D0 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CB12745EC0, 16 bytes long.
 Data: <&#168;ft &#203;           > A8 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB12745B50, 16 bytes long.
 Data: < ft &#203;           > 80 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CB12745F60, 16 bytes long.
 Data: <PMt &#203;           > 50 4D 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB12744D50, 40 bytes long.
 Data: <`_t &#203;   &#240;&#130;J &#203;   > 60 5F 74 12 CB 01 00 00 F0 82 4A 14 CB 01 00 00 
{266} normal block at 0x000001CB127464B0, 16 bytes long.
 Data: <`ft &#203;           > 60 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CB127462D0, 16 bytes long.
 Data: <8ft &#203;           > 38 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB1273F230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001CB12746000, 16 bytes long.
 Data: < ft &#203;           > 10 66 74 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CB12746610, 992 bytes long.
 Data: < `t &#203;   0&#242;s &#203;   > 00 60 74 12 CB 01 00 00 30 F2 73 12 CB 01 00 00 
{98} normal block at 0x000001CB1273F290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001CB1273D880, 16 bytes long.
 Data: <`&#237;s &#203;           > 60 ED 73 12 CB 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001CB1273ED60, 40 bytes long.
 Data: < &#216;s &#203;    &#242;s &#203;   > 80 D8 73 12 CB 01 00 00 90 F2 73 12 CB 01 00 00 
{75} normal block at 0x000001CB1273E0A0, 16 bytes long.
 Data: < &#234;j &#246;           > 80 EA 6A 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CB1273E320, 16 bytes long.
 Data: <@&#233;j &#246;           > 40 E9 6A 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CB1273E230, 16 bytes long.
 Data: <&#248;Wg &#246;           > F8 57 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CB1273D510, 16 bytes long.
 Data: <&#216;Wg &#246;           > D8 57 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CB1273DC90, 16 bytes long.
 Data: <P g &#246;           > 50 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CB1273E460, 16 bytes long.
 Data: <0 g &#246;           > 30 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CB1273D600, 16 bytes long.
 Data: <&#224; g &#246;           > E0 02 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CB1273D7E0, 16 bytes long.
 Data: <  g &#246;           > 10 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CB1273DE20, 16 bytes long.
 Data: <p g &#246;           > 70 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CB1273DD80, 16 bytes long.
 Data: < &#192;e &#246;           > 18 C0 65 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra