Task 38664815

Name test_314-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9266_0
Workunit 31607940
Created 25 Oct 2026, 0:12:48 UTC
Sent 25 Oct 2026, 0:13:04 UTC
Report deadline 30 Oct 2026, 0:13:04 UTC
Received 25 Oct 2026, 3:24:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 3 hours 3 min 23 sec
CPU time 3 hours 1 min 55 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 32,259.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.18 MB
Peak swap size 12.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:22:09 (39728): wrapper (7.9.26016): starting
03:22:09 (39728): 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
03:22:10 (39728): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:22:10 (39728): 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\8\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\8\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
05:24:43 (39728): C:/Windows/system32/cmd.exe exited; CPU time 10915.312500
05:24:43 (39728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 237830103 bytes.
Dumping objects ->
{3835275} normal block at 0x000001D92A4B9FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001D9287C42B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D9287C3E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001D9287C4160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001D9287C4080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001D92A4B44B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001D9287BE6D0, 8 bytes long.
 Data: <  &#208;(&#217;   > 00 00 D0 28 D9 01 00 00 
{3833939} normal block at 0x000001D9287BDAF0, 8 bytes long.
 Data: <  ~(&#217;   > 90 99 7E 28 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001D9287BEEC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9287B4F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001D9287C57A0, 16 bytes long.
 Data: <HH|(&#217;           > 48 48 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9287C5250, 16 bytes long.
 Data: < H|(&#217;           > 20 48 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9287C29E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001D9287C5070, 16 bytes long.
 Data: <&#248;G|(&#217;           > F8 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9287C5200, 16 bytes long.
 Data: <&#208;G|(&#217;           > D0 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9287C4E40, 16 bytes long.
 Data: <&#168;G|(&#217;           > A8 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9287C4F30, 16 bytes long.
 Data: < G|(&#217;           > 80 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9287C3D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001D9287C4C10, 16 bytes long.
 Data: <&#232;&#181;z(&#217;           > E8 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9287C34C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001D9287C4DF0, 16 bytes long.
 Data: <&#192;&#181;z(&#217;           > C0 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9287C4D00, 16 bytes long.
 Data: < &#181;z(&#217;           > 98 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9287C5340, 16 bytes long.
 Data: <p&#181;z(&#217;           > 70 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9287C4E90, 16 bytes long.
 Data: <H&#181;z(&#217;           > 48 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9287C4B20, 16 bytes long.
 Data: < &#181;z(&#217;           > 20 B5 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9287C55C0, 16 bytes long.
 Data: <&#248;&#180;z(&#217;           > F8 B4 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9287C2800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001D9287C57F0, 16 bytes long.
 Data: <&#208;&#180;z(&#217;           > D0 B4 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9287AB4D0, 320 bytes long.
 Data: <&#240;W|(&#217;    (|(&#217;   > F0 57 7C 28 D9 01 00 00 00 28 7C 28 D9 01 00 00 
{265} normal block at 0x000001D9287C5020, 16 bytes long.
 Data: <`G|(&#217;           > 60 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9287C51B0, 16 bytes long.
 Data: <8G|(&#217;           > 38 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9287C2EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001D9287C5110, 16 bytes long.
 Data: < G|(&#217;           > 10 47 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9287C3340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001D9287C5480, 16 bytes long.
 Data: <XF|(&#217;           > 58 46 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9287C4990, 16 bytes long.
 Data: <0F|(&#217;           > 30 46 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9287C4A80, 16 bytes long.
 Data: < F|(&#217;           > 08 46 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9287C53E0, 16 bytes long.
 Data: <&#224;E|(&#217;           > E0 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9287C5660, 16 bytes long.
 Data: <&#184;E|(&#217;           > B8 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D9287BDFA0, 16 bytes long.
 Data: < E|(&#217;           > 90 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D9287BDF50, 16 bytes long.
 Data: <&#176;;|(&#217;           > B0 3B 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D9287C3BB0, 40 bytes long.
 Data: <P&#223;{(&#217;   &#176;DK*&#217;   > 50 DF 7B 28 D9 01 00 00 B0 44 4B 2A D9 01 00 00 
{251} normal block at 0x000001D9287BDF00, 16 bytes long.
 Data: <pE|(&#217;           > 70 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D9287BDB40, 16 bytes long.
 Data: <HE|(&#217;           > 48 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D9287C2F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001D9287BE4A0, 16 bytes long.
 Data: < E|(&#217;           > 20 45 7C 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001D9287C4520, 992 bytes long.
 Data: <&#160;&#228;{(&#217;    /|(&#217;   > A0 E4 7B 28 D9 01 00 00 20 2F 7C 28 D9 01 00 00 
{83} normal block at 0x000001D9287AFAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001D9287BE720, 16 bytes long.
 Data: <&#192;&#199;z(&#217;           > C0 C7 7A 28 D9 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001D9287AC7C0, 40 bytes long.
 Data: < &#231;{(&#217;   &#224;&#250;z(&#217;   > 20 E7 7B 28 D9 01 00 00 E0 FA 7A 28 D9 01 00 00 
{60} normal block at 0x000001D9287BDAA0, 16 bytes long.
 Data: < &#234;00&#247;           > 80 EA 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9287BE5E0, 16 bytes long.
 Data: <@&#233;00&#247;           > 40 E9 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9287BDC80, 16 bytes long.
 Data: <&#248;W-0&#247;           > F8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D9287BE310, 16 bytes long.
 Data: <&#216;W-0&#247;           > D8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D9287BDB90, 16 bytes long.
 Data: <P -0&#247;           > 50 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D9287BE1D0, 16 bytes long.
 Data: <0 -0&#247;           > 30 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D9287BDD20, 16 bytes long.
 Data: <&#224; -0&#247;           > E0 02 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D9287BD9B0, 16 bytes long.
 Data: <  -0&#247;           > 10 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D9287BE450, 16 bytes long.
 Data: <p -0&#247;           > 70 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001D9287BD910, 16 bytes long.
 Data: < &#192;+0&#247;           > 18 C0 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra