Task 38687014

Name test_641-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND1874_0
Workunit 31628420
Created 28 Oct 2026, 5:32:36 UTC
Sent 28 Oct 2026, 5:32:40 UTC
Report deadline 2 Nov 2026, 5:32:40 UTC
Received 28 Oct 2026, 7:53:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 20 min 56 sec
CPU time 1 hours 16 min 45 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 717.16 MB
Peak swap size 12.96 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:33:24 (36160): wrapper (7.9.26016): starting
02:33:24 (36160): 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
02:33:29 (36160): Library/usr/bin/tar.exe exited; CPU time 0.031250
02:33:29 (36160): 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\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 'C:\ProgramData\BOINC2\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
03:52:49 (36160): C:/Windows/system32/cmd.exe exited; CPU time 4605.265625
03:52:49 (36160): 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: 96647267 bytes.
Dumping objects ->
{3835347} normal block at 0x00000259D4617FF0, 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 0x00000259D4618B50, 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 0x00000259D4618DF0, 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 0x00000259D296BBC0, 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 0x00000259D296BA70, 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 0x00000259D452C180, 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 0x00000259D458DAA0, 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 0x00000259D29673E0, 8 bytes long.
 Data: <  &#140;&#210;Y   > 00 00 8C D2 59 02 00 00 
{3834590} normal block at 0x00000259D458DF70, 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 0x00000259D2966A80, 8 bytes long.
 Data: <&#224;&#135;\&#212;Y   > E0 87 5C D4 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000259D2970700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000259D2955DA0, 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 0x00000259D2971B00, 16 bytes long.
 Data: < <&#151;&#210;Y           > 08 3C 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259D2971740, 16 bytes long.
 Data: <&#224;;&#151;&#210;Y           > E0 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259D296DC70, 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 0x00000259D2971790, 16 bytes long.
 Data: <&#184;;&#151;&#210;Y           > B8 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000259D2971650, 16 bytes long.
 Data: < ;&#151;&#210;Y           > 90 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259D29716A0, 16 bytes long.
 Data: <h;&#151;&#210;Y           > 68 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000259D2971600, 16 bytes long.
 Data: <@;&#151;&#210;Y           > 40 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000259D296B840, 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 0x00000259D29715B0, 16 bytes long.
 Data: <8]&#149;&#210;Y           > 38 5D 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259D296DB50, 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 0x00000259D2971510, 16 bytes long.
 Data: < ]&#149;&#210;Y           > 10 5D 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259D2972370, 16 bytes long.
 Data: <&#232;\&#149;&#210;Y           > E8 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259D2971AB0, 16 bytes long.
 Data: <&#192;\&#149;&#210;Y           > C0 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000259D2971A60, 16 bytes long.
 Data: < \&#149;&#210;Y           > 98 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259D2972280, 16 bytes long.
 Data: <p\&#149;&#210;Y           > 70 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000259D2971A10, 16 bytes long.
 Data: <H\&#149;&#210;Y           > 48 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259D296D3D0, 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 0x00000259D2971970, 16 bytes long.
 Data: < \&#149;&#210;Y           > 20 5C 95 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000259D2955C20, 320 bytes long.
 Data: <p &#151;&#210;Y   &#208;&#211;&#150;&#210;Y   > 70 19 97 D2 59 02 00 00 D0 D3 96 D2 59 02 00 00 
{270} normal block at 0x00000259D2971880, 16 bytes long.
 Data: < ;&#151;&#210;Y           > 20 3B 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000259D29721E0, 16 bytes long.
 Data: <&#248;:&#151;&#210;Y           > F8 3A 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259D296DC10, 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 0x00000259D29716F0, 16 bytes long.
 Data: <&#208;:&#151;&#210;Y           > D0 3A 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259D296DA90, 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 0x00000259D2972460, 16 bytes long.
 Data: < :&#151;&#210;Y           > 18 3A 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259D2971D80, 16 bytes long.
 Data: <&#240;9&#151;&#210;Y           > F0 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000259D2971CE0, 16 bytes long.
 Data: <&#200;9&#151;&#210;Y           > C8 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259D2972140, 16 bytes long.
 Data: <&#160;9&#151;&#210;Y           > A0 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259D2971EC0, 16 bytes long.
 Data: <x9&#151;&#210;Y           > 78 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000259D29719C0, 16 bytes long.
 Data: <P9&#151;&#210;Y           > 50 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259D2971920, 16 bytes long.
 Data: <&#208;&#190;&#150;&#210;Y           > D0 BE 96 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000259D296BED0, 40 bytes long.
 Data: <  &#151;&#210;Y    &#193;R&#212;Y   > 20 19 97 D2 59 02 00 00 80 C1 52 D4 59 02 00 00 
{256} normal block at 0x00000259D2972230, 16 bytes long.
 Data: <09&#151;&#210;Y           > 30 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000259D2971DD0, 16 bytes long.
 Data: < 9&#151;&#210;Y           > 08 39 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000259D296CE30, 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 0x00000259D2971D30, 16 bytes long.
 Data: <&#224;8&#151;&#210;Y           > E0 38 97 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000259D29738E0, 992 bytes long.
 Data: <0 &#151;&#210;Y   0&#206;&#150;&#210;Y   > 30 1D 97 D2 59 02 00 00 30 CE 96 D2 59 02 00 00 
{88} normal block at 0x00000259D296D910, 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 0x00000259D2966E40, 16 bytes long.
 Data: <`&#190;&#150;&#210;Y           > 60 BE 96 D2 59 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000259D296BE60, 40 bytes long.
 Data: <@n&#150;&#210;Y    &#217;&#150;&#210;Y   > 40 6E 96 D2 59 02 00 00 10 D9 96 D2 59 02 00 00 
{65} normal block at 0x00000259D2966D50, 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 0x00000259D2966B70, 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 0x00000259D2967340, 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 0x00000259D29672A0, 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 0x00000259D2966F30, 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 0x00000259D29668F0, 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 0x00000259D2966800, 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 0x00000259D2967520, 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 0x00000259D2967570, 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 0x00000259D2967160, 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