Task 38659871

Name test_2-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4791_0
Workunit 31603408
Created 24 Oct 2026, 13:39:24 UTC
Sent 24 Oct 2026, 13:46:23 UTC
Report deadline 29 Oct 2026, 13:46:23 UTC
Received 24 Oct 2026, 14:11:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 19 min 55 sec
CPU time 18 min 31 sec
Validate state Valid
Credit 60,000.00
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 760.57 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:52:13 (38000): wrapper (7.9.26016): starting
16:52:13 (38000): 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
16:52:15 (38000): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:15 (38000): 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
17:11:19 (38000): C:/Windows/system32/cmd.exe exited; CPU time 1111.515625
17:11:19 (38000): 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: 24783097 bytes.
Dumping objects ->
{3835275} normal block at 0x000002220B80B130, 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 0x000002220B7C6D20, 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 0x000002220B7C6CB0, 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 0x000002220B7C6BD0, 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 0x000002220B7C6B60, 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 0x000002220B7EA5E0, 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 0x000002220B7BF020, 8 bytes long.
 Data: <  &#202; "   > 00 00 CA 0B 22 02 00 00 
{3833939} normal block at 0x000002220B7BED00, 8 bytes long.
 Data: <PP| "   > 50 50 7C 0B 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002220B7BFA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002220B7B5F50, 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 0x000002220B7C7660, 16 bytes long.
 Data: < q| "           > 08 71 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002220B7C7610, 16 bytes long.
 Data: <&#224;p| "           > E0 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002220B7C5730, 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 0x000002220B7C7D40, 16 bytes long.
 Data: <&#184;p| "           > B8 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002220B7C8010, 16 bytes long.
 Data: < p| "           > 90 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002220B7C75C0, 16 bytes long.
 Data: <hp| "           > 68 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002220B7C72A0, 16 bytes long.
 Data: <@p| "           > 40 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002220B7C6A10, 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 0x000002220B7C7340, 16 bytes long.
 Data: <&#232;&#181;z "           > E8 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002220B7C5DF0, 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 0x000002220B7C7A20, 16 bytes long.
 Data: <&#192;&#181;z "           > C0 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002220B7C74D0, 16 bytes long.
 Data: < &#181;z "           > 98 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002220B7C7F70, 16 bytes long.
 Data: <p&#181;z "           > 70 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002220B7C7FC0, 16 bytes long.
 Data: <H&#181;z "           > 48 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002220B7C7430, 16 bytes long.
 Data: < &#181;z "           > 20 B5 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002220B7C7520, 16 bytes long.
 Data: <&#248;&#180;z "           > F8 B4 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002220B7C5A90, 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 0x000002220B7C7E30, 16 bytes long.
 Data: <&#208;&#180;z "           > D0 B4 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002220B7AB4D0, 320 bytes long.
 Data: <0~| "    Z| "   > 30 7E 7C 0B 22 02 00 00 90 5A 7C 0B 22 02 00 00 
{265} normal block at 0x000002220B7C7ED0, 16 bytes long.
 Data: < p| "           > 20 70 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002220B7C7B10, 16 bytes long.
 Data: <&#248;o| "           > F8 6F 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002220B7C5610, 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 0x000002220B7C8060, 16 bytes long.
 Data: <&#208;o| "           > D0 6F 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002220B7C64B0, 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 0x000002220B7C7C50, 16 bytes long.
 Data: < o| "           > 18 6F 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002220B7C79D0, 16 bytes long.
 Data: <&#240;n| "           > F0 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002220B7C7C00, 16 bytes long.
 Data: <&#200;n| "           > C8 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002220B7C7480, 16 bytes long.
 Data: <&#160;n| "           > A0 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002220B7C7570, 16 bytes long.
 Data: <xn| "           > 78 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002220B7BE670, 16 bytes long.
 Data: <Pn| "           > 50 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002220B7BF160, 16 bytes long.
 Data: < g| "           > 00 67 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002220B7C6700, 40 bytes long.
 Data: <`&#241;{ "   &#224;&#165;~ "   > 60 F1 7B 0B 22 02 00 00 E0 A5 7E 0B 22 02 00 00 
{251} normal block at 0x000002220B7BEF80, 16 bytes long.
 Data: <0n| "           > 30 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002220B7BF200, 16 bytes long.
 Data: < n| "           > 08 6E 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002220B7C6270, 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 0x000002220B7BEE90, 16 bytes long.
 Data: <&#224;m| "           > E0 6D 7C 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002220B7C6DE0, 992 bytes long.
 Data: < &#238;{ "   pb| "   > 90 EE 7B 0B 22 02 00 00 70 62 7C 0B 22 02 00 00 
{83} normal block at 0x000002220B7AF7F0, 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 0x000002220B7BE8A0, 16 bytes long.
 Data: <&#176;&#224;z "           > B0 E0 7A 0B 22 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002220B7AE0B0, 40 bytes long.
 Data: <&#160;&#232;{ "   &#240;&#247;z "   > A0 E8 7B 0B 22 02 00 00 F0 F7 7A 0B 22 02 00 00 
{60} normal block at 0x000002220B7BE9E0, 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 0x000002220B7BF110, 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 0x000002220B7BEC10, 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 0x000002220B7BEBC0, 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 0x000002220B7BEB70, 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 0x000002220B7BE850, 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 0x000002220B7BEAD0, 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 0x000002220B7BF4D0, 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 0x000002220B7BEE40, 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 0x000002220B7BF390, 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