Task 38670313

Name test_956-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5900_0
Workunit 31612568
Created 25 Oct 2026, 17:08:22 UTC
Sent 25 Oct 2026, 17:08:30 UTC
Report deadline 30 Oct 2026, 17:08:30 UTC
Received 25 Oct 2026, 17:31:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 22 min 50 sec
CPU time 15 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.50 MB
Peak swap size 8.51 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:09:33 (107140): wrapper (7.9.26016): starting
10:09:33 (107140): 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
10:09:34 (107140): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:09:34 (107140): 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
10:31:31 (107140): C:/Windows/system32/cmd.exe exited; CPU time 901.875000
10:31:31 (107140): 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: 29251785 bytes.
Dumping objects ->
{3835198} normal block at 0x0000023DF4990DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000023DF49908B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000023DF4990D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x0000023DF49911E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000023DF4991170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x0000023DF4A3C3B0, 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) : {3835110} normal block at 0x0000023DF2C5B200, 8 bytes long.
 Data: <  {&#244;=   > 00 00 7B F4 3D 02 00 00 
{3833959} normal block at 0x0000023DF2C5B610, 8 bytes long.
 Data: <&#176;&#195;&#196;&#242;=   > B0 C3 C4 F2 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023DF2C4FA50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DF2C4BFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023DF2C62FF0, 16 bytes long.
 Data: < C&#198;&#242;=           > 18 43 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DF2C639A0, 16 bytes long.
 Data: <&#240;B&#198;&#242;=           > F0 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DF2C5D920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023DF2C62E10, 16 bytes long.
 Data: <&#200;B&#198;&#242;=           > C8 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DF2C637C0, 16 bytes long.
 Data: <&#160;B&#198;&#242;=           > A0 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DF2C62F50, 16 bytes long.
 Data: <xB&#198;&#242;=           > 78 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DF2C63180, 16 bytes long.
 Data: <PB&#198;&#242;=           > 50 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DF2C5ECC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023DF2C63950, 16 bytes long.
 Data: <h&#223;&#196;&#242;=           > 68 DF C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023DF2C5D260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023DF2C630E0, 16 bytes long.
 Data: <@&#223;&#196;&#242;=           > 40 DF C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DF2C62EB0, 16 bytes long.
 Data: < &#223;&#196;&#242;=           > 18 DF C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DF2C62C80, 16 bytes long.
 Data: <&#240;&#222;&#196;&#242;=           > F0 DE C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DF2C62F00, 16 bytes long.
 Data: <&#200;&#222;&#196;&#242;=           > C8 DE C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DF2C63720, 16 bytes long.
 Data: <&#160;&#222;&#196;&#242;=           > A0 DE C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DF2C63770, 16 bytes long.
 Data: <x&#222;&#196;&#242;=           > 78 DE C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DF2C5DBC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023DF2C634F0, 16 bytes long.
 Data: <P&#222;&#196;&#242;=           > 50 DE C4 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DF2C4DE50, 320 bytes long.
 Data: <&#240;4&#198;&#242;=   &#192;&#219;&#197;&#242;=   > F0 34 C6 F2 3D 02 00 00 C0 DB C5 F2 3D 02 00 00 
{275} normal block at 0x0000023DF2C62FA0, 16 bytes long.
 Data: <0B&#198;&#242;=           > 30 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DF2C63400, 16 bytes long.
 Data: < B&#198;&#242;=           > 08 42 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DF2C5D8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023DF2C63900, 16 bytes long.
 Data: <&#224;A&#198;&#242;=           > E0 41 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DF2C5D4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023DF2C62CD0, 16 bytes long.
 Data: <(A&#198;&#242;=           > 28 41 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DF2C62C30, 16 bytes long.
 Data: < A&#198;&#242;=           > 00 41 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DF2C63090, 16 bytes long.
 Data: <&#216;@&#198;&#242;=           > D8 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DF2C63680, 16 bytes long.
 Data: <&#176;@&#198;&#242;=           > B0 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DF2C63860, 16 bytes long.
 Data: < @&#198;&#242;=           > 88 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DF2C63130, 16 bytes long.
 Data: <`@&#198;&#242;=           > 60 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023DF2C63590, 16 bytes long.
 Data: <&#208;&#239;&#197;&#242;=           > D0 EF C5 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DF2C5EFD0, 40 bytes long.
 Data: < 5&#198;&#242;=   &#176;&#195;&#163;&#244;=   > 90 35 C6 F2 3D 02 00 00 B0 C3 A3 F4 3D 02 00 00 
{261} normal block at 0x0000023DF2C63A90, 16 bytes long.
 Data: <@@&#198;&#242;=           > 40 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023DF2C638B0, 16 bytes long.
 Data: < @&#198;&#242;=           > 18 40 C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DF2C5CDE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023DF2C62E60, 16 bytes long.
 Data: <&#240;?&#198;&#242;=           > F0 3F C6 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023DF2C63FF0, 992 bytes long.
 Data: <`.&#198;&#242;=   &#224;&#205;&#197;&#242;=   > 60 2E C6 F2 3D 02 00 00 E0 CD C5 F2 3D 02 00 00 
{93} normal block at 0x0000023DF2C5DAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023DF2C5AAD0, 16 bytes long.
 Data: <&#176;&#240;&#197;&#242;=           > B0 F0 C5 F2 3D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023DF2C5F0B0, 40 bytes long.
 Data: <&#208;&#170;&#197;&#242;=   &#160;&#218;&#197;&#242;=   > D0 AA C5 F2 3D 02 00 00 A0 DA C5 F2 3D 02 00 00 
{70} normal block at 0x0000023DF2C5AC60, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DF2C5B480, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DF2C5B160, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DF2C5AE40, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DF2C5B340, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DF2C5B700, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DF2C5AF30, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DF2C5B2F0, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DF2C5B2A0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023DF2C5AA80, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra