Task 38665398

Name test_891-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND8529_1
Workunit 31606097
Created 25 Oct 2026, 1:04:46 UTC
Sent 25 Oct 2026, 1:06:00 UTC
Report deadline 30 Oct 2026, 1:06:00 UTC
Received 25 Oct 2026, 3:09:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 0 min 2 sec
CPU time 52 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.79 MB
Peak swap size 12.95 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:10:15 (42192): wrapper (7.9.26016): starting
22:10:15 (42192): 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
22:10:16 (42192): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:10:16 (42192): 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\BOINC2\slots\5\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\BOINC2\slots\5\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
23:09:02 (42192): C:/Windows/system32/cmd.exe exited; CPU time 3125.812500
23:09:02 (42192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 79151785 bytes.
Dumping objects ->
{3835347} normal block at 0x000001BE206B0AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001BE206B0CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001BE206B0EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001BE1EA3D4F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001BE1EA3D480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001BE2072C700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001BE2078E940, 102 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) : {3835258} normal block at 0x000001BE1EA36B80, 8 bytes long.
 Data: <  H &#190;   > 00 00 48 20 BE 01 00 00 
{3834590} normal block at 0x000001BE2078EE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001BE1EA36AE0, 8 bytes long.
 Data: < Fu &#190;   > 90 46 75 20 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BE1EA418F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE1EA25DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001BE1EA42B10, 16 bytes long.
 Data: <&#248;M&#164; &#190;           > F8 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE1EA42B60, 16 bytes long.
 Data: <&#208;M&#164; &#190;           > D0 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE1EA3C020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001BE1EA43600, 16 bytes long.
 Data: <&#168;M&#164; &#190;           > A8 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE1EA42D40, 16 bytes long.
 Data: < M&#164; &#190;           > 80 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE1EA43560, 16 bytes long.
 Data: <XM&#164; &#190;           > 58 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE1EA42A70, 16 bytes long.
 Data: <0M&#164; &#190;           > 30 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE1EA3D6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001BE1EA43060, 16 bytes long.
 Data: <8]&#162; &#190;           > 38 5D A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE1EA3BA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001BE1EA43510, 16 bytes long.
 Data: < ]&#162; &#190;           > 10 5D A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE1EA42FC0, 16 bytes long.
 Data: <&#232;\&#162; &#190;           > E8 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE1EA434C0, 16 bytes long.
 Data: <&#192;\&#162; &#190;           > C0 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE1EA43420, 16 bytes long.
 Data: < \&#162; &#190;           > 98 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE1EA433D0, 16 bytes long.
 Data: <p\&#162; &#190;           > 70 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE1EA429D0, 16 bytes long.
 Data: <H\&#162; &#190;           > 48 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE1EA3BFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001BE1EA42ED0, 16 bytes long.
 Data: < \&#162; &#190;           > 20 5C A2 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE1EA25C20, 320 bytes long.
 Data: <&#208;.&#164; &#190;   &#192;&#191;&#163; &#190;   > D0 2E A4 1E BE 01 00 00 C0 BF A3 1E BE 01 00 00 
{270} normal block at 0x000001BE1EA43380, 16 bytes long.
 Data: < M&#164; &#190;           > 10 4D A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE1EA42890, 16 bytes long.
 Data: <&#232;L&#164; &#190;           > E8 4C A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE1EA3BE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001BE1EA42AC0, 16 bytes long.
 Data: <&#192;L&#164; &#190;           > C0 4C A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BE1EA3C320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001BE1EA42E80, 16 bytes long.
 Data: < L&#164; &#190;           > 08 4C A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE1EA42A20, 16 bytes long.
 Data: <&#224;K&#164; &#190;           > E0 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE1EA432E0, 16 bytes long.
 Data: <&#184;K&#164; &#190;           > B8 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE1EA42930, 16 bytes long.
 Data: < K&#164; &#190;           > 90 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE1EA42F20, 16 bytes long.
 Data: <hK&#164; &#190;           > 68 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE1EA428E0, 16 bytes long.
 Data: <@K&#164; &#190;           > 40 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BE1EA431F0, 16 bytes long.
 Data: <p&#216;&#163; &#190;           > 70 D8 A3 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE1EA3D870, 40 bytes long.
 Data: <&#240;1&#164; &#190;    &#199;r &#190;   > F0 31 A4 1E BE 01 00 00 00 C7 72 20 BE 01 00 00 
{256} normal block at 0x000001BE1EA42CF0, 16 bytes long.
 Data: < K&#164; &#190;           > 20 4B A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BE1EA42840, 16 bytes long.
 Data: <&#248;J&#164; &#190;           > F8 4A A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BE1EA3BDE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001BE1EA43650, 16 bytes long.
 Data: <&#208;J&#164; &#190;           > D0 4A A4 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BE1EA44AD0, 992 bytes long.
 Data: <P6&#164; &#190;   &#224;&#189;&#163; &#190;   > 50 36 A4 1E BE 01 00 00 E0 BD A3 1E BE 01 00 00 
{88} normal block at 0x000001BE1EA3B8A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001BE1EA373F0, 16 bytes long.
 Data: < &#215;&#163; &#190;           > 20 D7 A3 1E BE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BE1EA3D720, 40 bytes long.
 Data: <&#240;s&#163; &#190;   &#160;&#184;&#163; &#190;   > F0 73 A3 1E BE 01 00 00 A0 B8 A3 1E BE 01 00 00 
{65} normal block at 0x000001BE1EA36E00, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE1EA376C0, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE1EA37170, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE1EA36900, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE1EA36D60, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE1EA369F0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE1EA36C20, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BE1EA37120, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BE1EA37350, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BE1EA37670, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra