Task 38683512

Name test_685-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND8877_0
Workunit 31625066
Created 27 Oct 2026, 12:05:37 UTC
Sent 27 Oct 2026, 12:05:40 UTC
Report deadline 1 Nov 2026, 12:05:40 UTC
Received 27 Oct 2026, 13:22:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 42 min 26 sec
CPU time 39 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.40 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:40:02 (17672): wrapper (7.9.26016): starting
07:40:02 (17672): 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
07:40:03 (17672): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:40:03 (17672): 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\1\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\1\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
08:21:47 (17672): C:/Windows/system32/cmd.exe exited; CPU time 2390.640625
08:21:47 (17672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 40177685 bytes.
Dumping objects ->
{3835319} normal block at 0x000002A37EB6DB10, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000002A37EB6E050, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000002A37EB6DC60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000002A37D02D760, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002A37D02D680, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000002A37EBB5EA0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002A37D098E10, 135 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) : {3835230} normal block at 0x000002A37D028230, 8 bytes long.
 Data: <  &#171;~&#163;   > 00 00 AB 7E A3 02 00 00 
{3834589} normal block at 0x000002A37D098C70, 135 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 0x000002A37D027D30, 8 bytes long.
 Data: < &#193;&#193;~&#163;   > 00 C1 C1 7E A3 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A37D031690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A37D01B8C0, 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 0x000002A37D033080, 16 bytes long.
 Data: < G }&#163;           > 98 47 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A37D033030, 16 bytes long.
 Data: <pG }&#163;           > 70 47 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A37D029100, 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 0x000002A37D032810, 16 bytes long.
 Data: <HG }&#163;           > 48 47 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A37D032720, 16 bytes long.
 Data: < G }&#163;           > 20 47 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A37D032770, 16 bytes long.
 Data: <&#248;F }&#163;           > F8 46 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A37D0324A0, 16 bytes long.
 Data: <&#208;F }&#163;           > D0 46 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A37D02D8B0, 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 0x000002A37D032680, 16 bytes long.
 Data: <x` }&#163;           > 78 60 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A37D0288C0, 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 0x000002A37D0324F0, 16 bytes long.
 Data: <P` }&#163;           > 50 60 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A37D032FE0, 16 bytes long.
 Data: <(` }&#163;           > 28 60 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A37D032EF0, 16 bytes long.
 Data: < ` }&#163;           > 00 60 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A37D0329F0, 16 bytes long.
 Data: <&#216;_ }&#163;           > D8 5F 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A37D032630, 16 bytes long.
 Data: <&#176;_ }&#163;           > B0 5F 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A37D033260, 16 bytes long.
 Data: < _ }&#163;           > 88 5F 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A37D029040, 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 0x000002A37D0333F0, 16 bytes long.
 Data: <`_ }&#163;           > 60 5F 01 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A37D015F60, 320 bytes long.
 Data: <&#240;3 }&#163;   @  }&#163;   > F0 33 03 7D A3 02 00 00 40 90 02 7D A3 02 00 00 
{270} normal block at 0x000002A37D0329A0, 16 bytes long.
 Data: <&#176;F }&#163;           > B0 46 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A37D032540, 16 bytes long.
 Data: < F }&#163;           > 88 46 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A37D029220, 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 0x000002A37D032BD0, 16 bytes long.
 Data: <`F }&#163;           > 60 46 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A37D0289E0, 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 0x000002A37D032F90, 16 bytes long.
 Data: <&#168;E }&#163;           > A8 45 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A37D0327C0, 16 bytes long.
 Data: < E }&#163;           > 80 45 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A37D0333A0, 16 bytes long.
 Data: <XE }&#163;           > 58 45 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A37D032A90, 16 bytes long.
 Data: <0E }&#163;           > 30 45 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A37D0325E0, 16 bytes long.
 Data: < E }&#163;           > 08 45 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A37D032950, 16 bytes long.
 Data: <&#224;D }&#163;           > E0 44 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A37D032DB0, 16 bytes long.
 Data: <&#192;&#212; }&#163;           > C0 D4 02 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A37D02D4C0, 40 bytes long.
 Data: <&#176;- }&#163;   &#160;^&#187;~&#163;   > B0 2D 03 7D A3 02 00 00 A0 5E BB 7E A3 02 00 00 
{256} normal block at 0x000002A37D032900, 16 bytes long.
 Data: <&#192;D }&#163;           > C0 44 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A37D032D60, 16 bytes long.
 Data: < D }&#163;           > 98 44 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A37D028E00, 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 0x000002A37D0326D0, 16 bytes long.
 Data: <pD }&#163;           > 70 44 03 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A37D034470, 992 bytes long.
 Data: <&#208;& }&#163;    &#142; }&#163;   > D0 26 03 7D A3 02 00 00 00 8E 02 7D A3 02 00 00 
{88} normal block at 0x000002A37D029340, 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 0x000002A37D027DD0, 16 bytes long.
 Data: < &#217; }&#163;           > 20 D9 02 7D A3 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A37D02D920, 40 bytes long.
 Data: <&#208;} }&#163;   @&#147; }&#163;   > D0 7D 02 7D A3 02 00 00 40 93 02 7D A3 02 00 00 
{65} normal block at 0x000002A37D0274C0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A37D027A10, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A37D0281E0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A37D027B00, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A37D027970, 16 bytes long.
 Data: <P   &#247;           > 50 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A37D027920, 16 bytes long.
 Data: <0   &#247;           > 30 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A37D028190, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A37D028320, 16 bytes long.
 Data: <    &#247;           > 10 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A37D0278D0, 16 bytes long.
 Data: <p   &#247;           > 70 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A37D0280A0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 17 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra