Task 38700087

Name test_198-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6154_0
Workunit 31640421
Created 6 Nov 2026, 20:36:20 UTC
Sent 6 Nov 2026, 20:36:26 UTC
Report deadline 11 Nov 2026, 20:36:26 UTC
Received 6 Nov 2026, 21:41:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653602
Run time 41 min 8 sec
CPU time 33 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,410.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.20 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:44:30 (26320): wrapper (7.9.26016): starting
20:44:30 (26320): 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
20:44:37 (26320): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:44:37 (26320): 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\2\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\2\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
21:21:13 (26320): C:/Windows/system32/cmd.exe exited; CPU time 1994.968750
21:21:13 (26320): 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: 31734130 bytes.
Dumping objects ->
{3835262} normal block at 0x000002A7B0CB4400, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002A7B0CB4320, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002A7B0CB4390, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000002A7B0CB42B0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002A7B0CB4470, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x000002A7B2A68E20, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000002A7B29CC8D0, 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) : {3835173} normal block at 0x000002A7B0CAE6C0, 8 bytes long.
 Data: <  &#197;&#176;&#167;   > 00 00 C5 B0 A7 02 00 00 
{3834553} normal block at 0x000002A7B29CCB50, 85 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 0x000002A7B0CAE440, 8 bytes long.
 Data: <`&#235;&#216;&#176;&#167;   > 60 EB D8 B0 A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A7B0CB0550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A7B0C9EDA0, 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 0x000002A7B0CB5470, 16 bytes long.
 Data: < ^&#203;&#176;&#167;           > 88 5E CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A7B0CB53D0, 16 bytes long.
 Data: <`^&#203;&#176;&#167;           > 60 5E CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A7B0CAFA60, 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 0x000002A7B0CB5380, 16 bytes long.
 Data: <8^&#203;&#176;&#167;           > 38 5E CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A7B0CB4ED0, 16 bytes long.
 Data: < ^&#203;&#176;&#167;           > 10 5E CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A7B0CB4F70, 16 bytes long.
 Data: <&#232;]&#203;&#176;&#167;           > E8 5D CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A7B0CB51F0, 16 bytes long.
 Data: <&#192;]&#203;&#176;&#167;           > C0 5D CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A7B0CB3F30, 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 0x000002A7B0CB51A0, 16 bytes long.
 Data: <(&#219;&#202;&#176;&#167;           > 28 DB CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A7B0CAF820, 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 0x000002A7B0CB4DE0, 16 bytes long.
 Data: < &#219;&#202;&#176;&#167;           > 00 DB CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A7B0CB4890, 16 bytes long.
 Data: <&#216;&#218;&#202;&#176;&#167;           > D8 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A7B0CB4B60, 16 bytes long.
 Data: <&#176;&#218;&#202;&#176;&#167;           > B0 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A7B0CB4D90, 16 bytes long.
 Data: < &#218;&#202;&#176;&#167;           > 88 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A7B0CB4F20, 16 bytes long.
 Data: <`&#218;&#202;&#176;&#167;           > 60 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A7B0CB5290, 16 bytes long.
 Data: <8&#218;&#202;&#176;&#167;           > 38 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A7B0CAF940, 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 0x000002A7B0CB4D40, 16 bytes long.
 Data: < &#218;&#202;&#176;&#167;           > 10 DA CA B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A7B0CADA10, 320 bytes long.
 Data: <@M&#203;&#176;&#167;   @&#249;&#202;&#176;&#167;   > 40 4D CB B0 A7 02 00 00 40 F9 CA B0 A7 02 00 00 
{270} normal block at 0x000002A7B0CB52E0, 16 bytes long.
 Data: <&#160;]&#203;&#176;&#167;           > A0 5D CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A7B0CB5650, 16 bytes long.
 Data: <x]&#203;&#176;&#167;           > 78 5D CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A7B0CAEF80, 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 0x000002A7B0CB50B0, 16 bytes long.
 Data: <P]&#203;&#176;&#167;           > 50 5D CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A7B0CAF460, 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 0x000002A7B0CB56A0, 16 bytes long.
 Data: < \&#203;&#176;&#167;           > 98 5C CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A7B0CB4B10, 16 bytes long.
 Data: <p\&#203;&#176;&#167;           > 70 5C CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A7B0CB4CA0, 16 bytes long.
 Data: <H\&#203;&#176;&#167;           > 48 5C CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A7B0CB4840, 16 bytes long.
 Data: < \&#203;&#176;&#167;           > 20 5C CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A7B0CB4AC0, 16 bytes long.
 Data: <&#248;[&#203;&#176;&#167;           > F8 5B CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A7B0CB47F0, 16 bytes long.
 Data: <&#208;[&#203;&#176;&#167;           > D0 5B CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A7B0CB4CF0, 16 bytes long.
 Data: <@B&#203;&#176;&#167;           > 40 42 CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A7B0CB4240, 40 bytes long.
 Data: <&#240;L&#203;&#176;&#167;    &#142;&#166;&#178;&#167;   > F0 4C CB B0 A7 02 00 00 20 8E A6 B2 A7 02 00 00 
{256} normal block at 0x000002A7B0CB47A0, 16 bytes long.
 Data: <&#176;[&#203;&#176;&#167;           > B0 5B CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A7B0CB4C50, 16 bytes long.
 Data: < [&#203;&#176;&#167;           > 88 5B CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A7B0CAFB80, 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 0x000002A7B0CB56F0, 16 bytes long.
 Data: <`[&#203;&#176;&#167;           > 60 5B CB B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A7B0CB5B60, 992 bytes long.
 Data: <&#240;V&#203;&#176;&#167;    &#251;&#202;&#176;&#167;   > F0 56 CB B0 A7 02 00 00 80 FB CA B0 A7 02 00 00 
{88} normal block at 0x000002A7B0CAFB20, 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 0x000002A7B0CAEA30, 16 bytes long.
 Data: <&#240;&#184;&#201;&#176;&#167;           > F0 B8 C9 B0 A7 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A7B0C9B8F0, 40 bytes long.
 Data: <0&#234;&#202;&#176;&#167;    &#251;&#202;&#176;&#167;   > 30 EA CA B0 A7 02 00 00 20 FB CA B0 A7 02 00 00 
{65} normal block at 0x000002A7B0CAE670, 16 bytes long.
 Data: < &#234;&#189;W&#247;           > 80 EA BD 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A7B0CAE9E0, 16 bytes long.
 Data: <@&#233;&#189;W&#247;           > 40 E9 BD 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A7B0CAE710, 16 bytes long.
 Data: <&#248;W&#186;W&#247;           > F8 57 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A7B0CADC70, 16 bytes long.
 Data: <&#216;W&#186;W&#247;           > D8 57 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A7B0CAE1C0, 16 bytes long.
 Data: <P &#186;W&#247;           > 50 04 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A7B0CAE620, 16 bytes long.
 Data: <0 &#186;W&#247;           > 30 04 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A7B0CAEBC0, 16 bytes long.
 Data: <&#224; &#186;W&#247;           > E0 02 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A7B0CAE3F0, 16 bytes long.
 Data: <  &#186;W&#247;           > 10 04 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A7B0CAE580, 16 bytes long.
 Data: <p &#186;W&#247;           > 70 04 BA 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A7B0CAE940, 16 bytes long.
 Data: < &#192;&#184;W&#247;           > 18 C0 B8 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra