Task 38675491

Name test_845-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND2056_0
Workunit 31617462
Created 26 Oct 2026, 8:26:36 UTC
Sent 26 Oct 2026, 8:26:39 UTC
Report deadline 31 Oct 2026, 8:26:39 UTC
Received 27 Oct 2026, 14:58:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590980
Run time 3 hours 14 min 20 sec
CPU time 2 hours 58 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.89 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:45:41 (19984): wrapper (7.9.26016): starting
12:45:41 (19984): 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
12:45:43 (19984): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:45:43 (19984): 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\17\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\17\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
15:58:04 (19984): C:/Windows/system32/cmd.exe exited; CPU time 10681.406250
15:58:04 (19984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 211380541 bytes.
Dumping objects ->
{3835472} normal block at 0x000001CE4112D430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001CE4112D270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000001CE4112CE80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835439} normal block at 0x000001CE3F554D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x000001CE3F554CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835397} normal block at 0x000001CE41175C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001CE3F5B9E20, 141 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) : {3835383} normal block at 0x000001CE3F550140, 8 bytes long.
 Data: <  Q?&#206;   > 00 00 51 3F CE 01 00 00 
{3834665} normal block at 0x000001CE3F5BA090, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001CE3F54FD30, 8 bytes long.
 Data: <&#224;A A&#206;   > E0 41 1D 41 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CE3F546770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CE3F547B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001CE3F555B90, 16 bytes long.
 Data: < mU?&#206;           > 88 6D 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CE3F556900, 16 bytes long.
 Data: <`mU?&#206;           > 60 6D 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE3F551760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001CE3F556770, 16 bytes long.
 Data: <8mU?&#206;           > 38 6D 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE3F556630, 16 bytes long.
 Data: < mU?&#206;           > 10 6D 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE3F5568B0, 16 bytes long.
 Data: <&#232;lU?&#206;           > E8 6C 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE3F555FA0, 16 bytes long.
 Data: <&#192;lU?&#206;           > C0 6C 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE3F554E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001CE3F555AA0, 16 bytes long.
 Data: <H&#203;S?&#206;           > 48 CB 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE3F551BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001CE3F5569F0, 16 bytes long.
 Data: < &#203;S?&#206;           > 20 CB 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE3F5561D0, 16 bytes long.
 Data: <&#248;&#202;S?&#206;           > F8 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE3F5565E0, 16 bytes long.
 Data: <&#208;&#202;S?&#206;           > D0 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE3F555FF0, 16 bytes long.
 Data: <&#168;&#202;S?&#206;           > A8 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE3F555D70, 16 bytes long.
 Data: < &#202;S?&#206;           > 80 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE3F556590, 16 bytes long.
 Data: <X&#202;S?&#206;           > 58 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE3F5512E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001CE3F555D20, 16 bytes long.
 Data: <0&#202;S?&#206;           > 30 CA 53 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE3F53CA30, 320 bytes long.
 Data: < ]U?&#206;   &#224; U?&#206;   > 20 5D 55 3F CE 01 00 00 E0 12 55 3F CE 01 00 00 
{280} normal block at 0x000001CE3F5569A0, 16 bytes long.
 Data: <&#160;lU?&#206;           > A0 6C 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE3F555E60, 16 bytes long.
 Data: <xlU?&#206;           > 78 6C 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE3F551A00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001CE3F5562C0, 16 bytes long.
 Data: <PlU?&#206;           > 50 6C 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE3F551700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001CE3F555F00, 16 bytes long.
 Data: < kU?&#206;           > 98 6B 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE3F556860, 16 bytes long.
 Data: <pkU?&#206;           > 70 6B 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE3F556810, 16 bytes long.
 Data: <HkU?&#206;           > 48 6B 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE3F556180, 16 bytes long.
 Data: < kU?&#206;           > 20 6B 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE3F5564A0, 16 bytes long.
 Data: <&#248;jU?&#206;           > F8 6A 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE3F5567C0, 16 bytes long.
 Data: <&#208;jU?&#206;           > D0 6A 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CE3F5566D0, 16 bytes long.
 Data: <&#240;RU?&#206;           > F0 52 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE3F5552F0, 40 bytes long.
 Data: <&#208;fU?&#206;    \ A&#206;   > D0 66 55 3F CE 01 00 00 00 5C 17 41 CE 01 00 00 
{266} normal block at 0x000001CE3F556720, 16 bytes long.
 Data: <&#176;jU?&#206;           > B0 6A 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE3F556270, 16 bytes long.
 Data: < jU?&#206;           > 88 6A 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE3F551280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001CE3F556680, 16 bytes long.
 Data: <`jU?&#206;           > 60 6A 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CE3F556A60, 992 bytes long.
 Data: < fU?&#206;     U?&#206;   > 80 66 55 3F CE 01 00 00 80 12 55 3F CE 01 00 00 
{98} normal block at 0x000001CE3F551460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001CE3F550870, 16 bytes long.
 Data: < OU?&#206;           > 00 4F 55 3F CE 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001CE3F554F00, 40 bytes long.
 Data: <p U?&#206;   ` U?&#206;   > 70 08 55 3F CE 01 00 00 60 14 55 3F CE 01 00 00 
{75} normal block at 0x000001CE3F5500A0, 16 bytes long.
 Data: < &#234; &#145;&#246;           > 80 EA 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CE3F54FEC0, 16 bytes long.
 Data: <@&#233; &#145;&#246;           > 40 E9 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE3F54FE20, 16 bytes long.
 Data: <&#248;W &#145;&#246;           > F8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE3F550320, 16 bytes long.
 Data: <&#216;W &#145;&#246;           > D8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE3F550410, 16 bytes long.
 Data: <P  &#145;&#246;           > 50 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE3F550C80, 16 bytes long.
 Data: <0  &#145;&#246;           > 30 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE3F550A50, 16 bytes long.
 Data: <&#224;  &#145;&#246;           > E0 02 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE3F550AA0, 16 bytes long.
 Data: <   &#145;&#246;           > 10 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE3F5503C0, 16 bytes long.
 Data: <p  &#145;&#246;           > 70 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE3F550500, 16 bytes long.
 Data: < &#192; &#145;&#246;           > 18 C0 06 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra