Task 38699515

Name test_385-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND0194_0
Workunit 31639908
Created 4 Nov 2026, 13:05:45 UTC
Sent 4 Nov 2026, 13:05:50 UTC
Report deadline 9 Nov 2026, 13:05:50 UTC
Received 4 Nov 2026, 18:23:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 37 min 45 sec
CPU time 1 hours 28 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.63 MB
Peak swap size 2.30 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:46:35 (8248): wrapper (7.9.26016): starting
17:46:35 (8248): 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
17:46:37 (8248): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:46:37 (8248): 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
19:22:04 (8248): C:/Windows/system32/cmd.exe exited; CPU time 5300.453125
19:22:04 (8248): 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: 64262465 bytes.
Dumping objects ->
{3835193} normal block at 0x000002747E56E490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002747E56E260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002747E56DA80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x000002747C9EF360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000002747C9EF130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x000002747E5B5730, 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) : {3835105} normal block at 0x000002747C9E8C50, 8 bytes long.
 Data: <  H~t   > 00 00 48 7E 74 02 00 00 
{3833963} normal block at 0x000002747C9E8930, 8 bytes long.
 Data: <&#160;Ka~t   > A0 4B 61 7E 74 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002747C9F3300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002747C9F4240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002747C9F4CF0, 16 bytes long.
 Data: <&#216;W&#159;|t           > D8 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002747C9F4B60, 16 bytes long.
 Data: <&#176;W&#159;|t           > B0 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002747C9ED850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002747C9F51F0, 16 bytes long.
 Data: < W&#159;|t           > 88 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002747C9F51A0, 16 bytes long.
 Data: <`W&#159;|t           > 60 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002747C9F4F20, 16 bytes long.
 Data: <8W&#159;|t           > 38 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002747C9F4B10, 16 bytes long.
 Data: < W&#159;|t           > 10 57 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002747C9EEF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002747C9F4FC0, 16 bytes long.
 Data: <&#216;A&#159;|t           > D8 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002747C9EDF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002747C9F4A70, 16 bytes long.
 Data: <&#176;A&#159;|t           > B0 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002747C9F46B0, 16 bytes long.
 Data: < A&#159;|t           > 88 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002747C9F4430, 16 bytes long.
 Data: <`A&#159;|t           > 60 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002747C9F4CA0, 16 bytes long.
 Data: <8A&#159;|t           > 38 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002747C9F4A20, 16 bytes long.
 Data: < A&#159;|t           > 10 41 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002747C9F4930, 16 bytes long.
 Data: <&#232;@&#159;|t           > E8 40 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002747C9ED490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002747C9F43E0, 16 bytes long.
 Data: <&#192;@&#159;|t           > C0 40 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002747C9F40C0, 320 bytes long.
 Data: <&#224;C&#159;|t    &#212;&#158;|t   > E0 43 9F 7C 74 02 00 00 90 D4 9E 7C 74 02 00 00 
{277} normal block at 0x000002747C9F4390, 16 bytes long.
 Data: <&#240;V&#159;|t           > F0 56 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002747C9F4C00, 16 bytes long.
 Data: <&#200;V&#159;|t           > C8 56 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002747C9ED430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002747C9F4980, 16 bytes long.
 Data: <&#160;V&#159;|t           > A0 56 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002747C9EDEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002747C9F4E30, 16 bytes long.
 Data: <&#232;U&#159;|t           > E8 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002747C9F50B0, 16 bytes long.
 Data: <&#192;U&#159;|t           > C0 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002747C9F48E0, 16 bytes long.
 Data: < U&#159;|t           > 98 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002747C9F47A0, 16 bytes long.
 Data: <pU&#159;|t           > 70 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002747C9F4DE0, 16 bytes long.
 Data: <HU&#159;|t           > 48 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002747C9F4840, 16 bytes long.
 Data: < U&#159;|t           > 20 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002747C9F4C50, 16 bytes long.
 Data: < &#238;&#158;|t           > 90 EE 9E 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002747C9EEE90, 40 bytes long.
 Data: <PL&#159;|t   0W[~t   > 50 4C 9F 7C 74 02 00 00 30 57 5B 7E 74 02 00 00 
{263} normal block at 0x000002747C9F4F70, 16 bytes long.
 Data: < U&#159;|t           > 00 55 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002747C9F4AC0, 16 bytes long.
 Data: <&#216;T&#159;|t           > D8 54 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002747C9EDAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002747C9F4340, 16 bytes long.
 Data: <&#176;T&#159;|t           > B0 54 9F 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002747C9F54B0, 992 bytes long.
 Data: <@C&#159;|t   &#240;&#218;&#158;|t   > 40 43 9F 7C 74 02 00 00 F0 DA 9E 7C 74 02 00 00 
{95} normal block at 0x000002747C9EDDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002747C9E88E0, 16 bytes long.
 Data: <@&#244;&#158;|t           > 40 F4 9E 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002747C9EF440, 40 bytes long.
 Data: <&#224; &#158;|t   &#240;&#221;&#158;|t   > E0 88 9E 7C 74 02 00 00 F0 DD 9E 7C 74 02 00 00 
{72} normal block at 0x000002747C9E91F0, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002747C9E8CF0, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002747C9E9150, 16 bytes long.
 Data: <&#248;W&#253;&#248;&#246;           > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002747C9E9100, 16 bytes long.
 Data: <&#216;W&#253;&#248;&#246;           > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002747C9E8F70, 16 bytes long.
 Data: <P &#253;&#248;&#246;           > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002747C9E8840, 16 bytes long.
 Data: <0 &#253;&#248;&#246;           > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002747C9E9420, 16 bytes long.
 Data: <&#224; &#253;&#248;&#246;           > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002747C9E8A70, 16 bytes long.
 Data: <  &#253;&#248;&#246;           > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002747C9E86B0, 16 bytes long.
 Data: <p &#253;&#248;&#246;           > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002747C9E93D0, 16 bytes long.
 Data: < &#192;&#251;&#248;&#246;           > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra