Task 38687481

Name test_531-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2848_1
Workunit 31628853
Created 28 Oct 2026, 8:02:56 UTC
Sent 28 Oct 2026, 8:03:04 UTC
Report deadline 2 Nov 2026, 8:03:04 UTC
Received 28 Oct 2026, 9:53:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648383
Run time 44 min 45 sec
CPU time 41 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.95 MB
Peak swap size 5.36 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:08:14 (35032): wrapper (7.9.26016): starting
05:08:14 (35032): 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
05:08:16 (35032): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:08:16 (35032): 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\0\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\0\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
05:51:38 (35032): C:/Windows/system32/cmd.exe exited; CPU time 2504.000000
05:51:38 (35032): 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: 65046353 bytes.
Dumping objects ->
{3835203} normal block at 0x000002E2600B8210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002E25E3554D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002E25E355A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000002E25E355620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000002E25E355460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000002E26006A630, 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) : {3835115} normal block at 0x000002E25E34F770, 8 bytes long.
 Data: <  z^&#226;   > 00 00 7A 5E E2 02 00 00 
{3833955} normal block at 0x000002E25E34EC30, 8 bytes long.
 Data: < \ `&#226;   > 10 5C 0C 60 E2 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002E25E3468F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002E25E347BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002E25E356C40, 16 bytes long.
 Data: <&#216;b5^&#226;           > D8 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E25E356BF0, 16 bytes long.
 Data: <&#176;b5^&#226;           > B0 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E25E351D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002E25E3566A0, 16 bytes long.
 Data: < b5^&#226;           > 88 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E25E357190, 16 bytes long.
 Data: <`b5^&#226;           > 60 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E25E357000, 16 bytes long.
 Data: <8b5^&#226;           > 38 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E25E356BA0, 16 bytes long.
 Data: < b5^&#226;           > 10 62 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E25E355690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002E25E3565B0, 16 bytes long.
 Data: <  4^&#226;           > 18 01 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E25E351BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002E25E357280, 16 bytes long.
 Data: <&#240; 4^&#226;           > F0 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E25E356B00, 16 bytes long.
 Data: <&#200; 4^&#226;           > C8 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E25E356AB0, 16 bytes long.
 Data: <&#160; 4^&#226;           > A0 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E25E356F10, 16 bytes long.
 Data: <x 4^&#226;           > 78 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E25E3569C0, 16 bytes long.
 Data: <P 4^&#226;           > 50 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E25E356600, 16 bytes long.
 Data: <( 4^&#226;           > 28 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E25E351CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002E25E3570A0, 16 bytes long.
 Data: <  4^&#226;           > 00 00 34 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E25E340000, 320 bytes long.
 Data: <&#160;p5^&#226;   &#176; 5^&#226;   > A0 70 35 5E E2 02 00 00 B0 1C 35 5E E2 02 00 00 
{273} normal block at 0x000002E25E356B50, 16 bytes long.
 Data: <&#240;a5^&#226;           > F0 61 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E25E357050, 16 bytes long.
 Data: <&#200;a5^&#226;           > C8 61 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E25E351B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002E25E3564C0, 16 bytes long.
 Data: <&#160;a5^&#226;           > A0 61 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E25E351110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002E25E356470, 16 bytes long.
 Data: <&#232;`5^&#226;           > E8 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E25E356EC0, 16 bytes long.
 Data: <&#192;`5^&#226;           > C0 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E25E356650, 16 bytes long.
 Data: < `5^&#226;           > 98 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E25E356A60, 16 bytes long.
 Data: <p`5^&#226;           > 70 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E25E34F040, 16 bytes long.
 Data: <H`5^&#226;           > 48 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E25E34EFA0, 16 bytes long.
 Data: < `5^&#226;           > 20 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E25E34EF00, 16 bytes long.
 Data: <&#224;W5^&#226;           > E0 57 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E25E3557E0, 40 bytes long.
 Data: < &#239;4^&#226;   0&#166; `&#226;   > 00 EF 34 5E E2 02 00 00 30 A6 06 60 E2 02 00 00 
{259} normal block at 0x000002E25E34F5E0, 16 bytes long.
 Data: < `5^&#226;           > 00 60 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E25E34F590, 16 bytes long.
 Data: <&#216;_5^&#226;           > D8 5F 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002E25E351C50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002E25E34EEB0, 16 bytes long.
 Data: <&#176;_5^&#226;           > B0 5F 35 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E25E355FB0, 992 bytes long.
 Data: <&#176;&#238;4^&#226;   P 5^&#226;   > B0 EE 34 5E E2 02 00 00 50 1C 35 5E E2 02 00 00 
{91} normal block at 0x000002E25E3517D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002E25E34F540, 16 bytes long.
 Data: <@&#222;3^&#226;           > 40 DE 33 5E E2 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002E25E33DE40, 40 bytes long.
 Data: <@&#245;4^&#226;   &#208; 5^&#226;   > 40 F5 34 5E E2 02 00 00 D0 17 35 5E E2 02 00 00 
{68} normal block at 0x000002E25E34F720, 16 bytes long.
 Data: < &#234; $&#247;           > 80 EA 0A 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E25E34EE10, 16 bytes long.
 Data: <@&#233; $&#247;           > 40 E9 0A 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E25E34F9A0, 16 bytes long.
 Data: <&#248;W $&#247;           > F8 57 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E25E34F900, 16 bytes long.
 Data: <&#216;W $&#247;           > D8 57 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E25E34EB40, 16 bytes long.
 Data: <P  $&#247;           > 50 04 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E25E34F6D0, 16 bytes long.
 Data: <0  $&#247;           > 30 04 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E25E34F090, 16 bytes long.
 Data: <&#224;  $&#247;           > E0 02 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E25E34ED70, 16 bytes long.
 Data: <   $&#247;           > 10 04 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E25E34F2C0, 16 bytes long.
 Data: <p  $&#247;           > 70 04 07 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E25E34FA40, 16 bytes long.
 Data: < &#192; $&#247;           > 18 C0 05 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra