Task 38677815

Name test_778-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND9922_0
Workunit 31619671
Created 26 Oct 2026, 15:29:45 UTC
Sent 26 Oct 2026, 15:29:49 UTC
Report deadline 31 Oct 2026, 15:29:49 UTC
Received 26 Oct 2026, 16:11:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 40 min 30 sec
CPU time 37 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.30 MB
Peak swap size 3.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:32:10 (18464): wrapper (7.9.26016): starting
16:32:10 (18464): 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
16:32:12 (18464): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:32:12 (18464): 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\0\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\0\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
17:10:56 (18464): C:/Windows/system32/cmd.exe exited; CPU time 2238.250000
17:10:56 (18464): 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: 39699000 bytes.
Dumping objects ->
{3835280} normal block at 0x000002474E0313A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000002474E030D10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002474E030E60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000002474E030BC0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002474E031090, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000002474E0DD760, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002474E03C4E0, 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) : {3835191} normal block at 0x000002474C6577F0, 8 bytes long.
 Data: <  cLG   > 00 00 63 4C 47 02 00 00 
{3834566} normal block at 0x000002474E03C6C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002474C657DE0, 8 bytes long.
 Data: <&#192;&#178;dLG   > C0 B2 64 4C 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002474C662BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002474C64BBB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002474C6647C0, 16 bytes long.
 Data: <(RfLG           > 28 52 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002474C663F50, 16 bytes long.
 Data: < RfLG           > 00 52 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002474C65D120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002474C664770, 16 bytes long.
 Data: <&#216;QfLG           > D8 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002474C6648B0, 16 bytes long.
 Data: <&#176;QfLG           > B0 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002474C663F00, 16 bytes long.
 Data: < QfLG           > 88 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002474C663CD0, 16 bytes long.
 Data: <`QfLG           > 60 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002474C65DA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002474C664720, 16 bytes long.
 Data: < &#199;dLG           > 88 C7 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002474C65CF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002474C663E60, 16 bytes long.
 Data: <`&#199;dLG           > 60 C7 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002474C663E10, 16 bytes long.
 Data: <8&#199;dLG           > 38 C7 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002474C663C80, 16 bytes long.
 Data: < &#199;dLG           > 10 C7 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002474C6645E0, 16 bytes long.
 Data: <&#232;&#198;dLG           > E8 C6 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002474C663D70, 16 bytes long.
 Data: <&#192;&#198;dLG           > C0 C6 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002474C663DC0, 16 bytes long.
 Data: < &#198;dLG           > 98 C6 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002474C65D000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002474C664590, 16 bytes long.
 Data: <p&#198;dLG           > 70 C6 64 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002474C64C670, 320 bytes long.
 Data: < EfLG    &#208;eLG   > 90 45 66 4C 47 02 00 00 00 D0 65 4C 47 02 00 00 
{275} normal block at 0x000002474C6644F0, 16 bytes long.
 Data: <@QfLG           > 40 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002474C663C30, 16 bytes long.
 Data: < QfLG           > 18 51 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002474C65CD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002474C664360, 16 bytes long.
 Data: <&#240;PfLG           > F0 50 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002474C65CE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002474C664900, 16 bytes long.
 Data: <8PfLG           > 38 50 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002474C664220, 16 bytes long.
 Data: < PfLG           > 10 50 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002474C664400, 16 bytes long.
 Data: <&#232;OfLG           > E8 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002474C664A40, 16 bytes long.
 Data: <&#192;OfLG           > C0 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002474C664680, 16 bytes long.
 Data: < OfLG           > 98 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002474C663BE0, 16 bytes long.
 Data: <pOfLG           > 70 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002474C6642C0, 16 bytes long.
 Data: <&#176;&#216;eLG           > B0 D8 65 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002474C65D8B0, 40 bytes long.
 Data: <&#192;BfLG   `&#215; NG   > C0 42 66 4C 47 02 00 00 60 D7 0D 4E 47 02 00 00 
{261} normal block at 0x000002474C6643B0, 16 bytes long.
 Data: <POfLG           > 50 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002474C6641D0, 16 bytes long.
 Data: <(OfLG           > 28 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002474C65C9A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002474C664270, 16 bytes long.
 Data: < OfLG           > 00 4F 66 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002474C664F00, 992 bytes long.
 Data: <pBfLG   &#160;&#201;eLG   > 70 42 66 4C 47 02 00 00 A0 C9 65 4C 47 02 00 00 
{93} normal block at 0x000002474C65D060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002474C657D40, 16 bytes long.
 Data: <@&#216;eLG           > 40 D8 65 4C 47 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002474C65D840, 40 bytes long.
 Data: <@}eLG   `&#208;eLG   > 40 7D 65 4C 47 02 00 00 60 D0 65 4C 47 02 00 00 
{70} normal block at 0x000002474C658010, 16 bytes long.
 Data: < &#234;Q&#140;&#247;           > 80 EA 51 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002474C6577A0, 16 bytes long.
 Data: <@&#233;Q&#140;&#247;           > 40 E9 51 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002474C657E80, 16 bytes long.
 Data: <&#248;WN&#140;&#247;           > F8 57 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002474C657FC0, 16 bytes long.
 Data: <&#216;WN&#140;&#247;           > D8 57 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002474C658510, 16 bytes long.
 Data: <P N&#140;&#247;           > 50 04 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002474C657840, 16 bytes long.
 Data: <0 N&#140;&#247;           > 30 04 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002474C658470, 16 bytes long.
 Data: <&#224; N&#140;&#247;           > E0 02 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002474C657890, 16 bytes long.
 Data: <  N&#140;&#247;           > 10 04 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002474C6581F0, 16 bytes long.
 Data: <p N&#140;&#247;           > 70 04 4E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002474C658290, 16 bytes long.
 Data: < &#192;L&#140;&#247;           > 18 C0 4C 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra