Task 38685003

Name test_88-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND1073_0
Workunit 31626495
Created 27 Oct 2026, 18:57:20 UTC
Sent 27 Oct 2026, 18:57:27 UTC
Report deadline 1 Nov 2026, 18:57:27 UTC
Received 28 Oct 2026, 17:25:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 1 hours 58 min 49 sec
CPU time 1 hours 50 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.68 MB
Peak swap size 2.20 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:12:59 (7780): wrapper (7.9.26016): starting
20:12:59 (7780): 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
20:13:01 (7780): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:13:01 (7780): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001FACC9100E0, 8 bytes long.
 Data: <  *     > 00 00 2A CE FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001FACE557470, 1080 bytes long.
 Data: < "              > A0 22 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FACC910990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:18:51 (4076): wrapper (7.9.26016): starting
17:18:51 (4076): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi&#133; esistente.
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
18:24:05 (4076): C:/Windows/system32/cmd.exe exited; CPU time 3775.187500
18:24:05 (4076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 40716090 bytes.
Dumping objects ->
{1604} normal block at 0x000001374C4A1970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000001374C4A1900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000001374C4A13C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1571} normal block at 0x000001374C4A1890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000001374C4A1820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1529} normal block at 0x000001374C480810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000001374C48B610, 145 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) : {1515} normal block at 0x000001374C4A6AE0, 8 bytes long.
 Data: <   M7   > 00 00 D7 4D 37 01 00 00 
{901} normal block at 0x000001374C48FDD0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001374C4A6B80, 8 bytes long.
 Data: < VJL7   > C0 56 4A 4C 37 01 00 00 
{289} normal block at 0x000001374C480780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001374C4A5F50, 16 bytes long.
 Data: < tJL7           > 08 74 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001374C4A6400, 16 bytes long.
 Data: < sJL7           > E0 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001374C4A1BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001374C4A5F00, 16 bytes long.
 Data: < sJL7           > B8 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001374C4A6590, 16 bytes long.
 Data: < sJL7           > 90 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001374C4A6810, 16 bytes long.
 Data: <hsJL7           > 68 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001374C4A5E10, 16 bytes long.
 Data: <@sJL7           > 40 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001374C4A15F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001374C4A67C0, 16 bytes long.
 Data: <  HL7           > F8 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001374C4A2150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001374C4A6630, 16 bytes long.
 Data: <  HL7           > D0 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001374C4A5DC0, 16 bytes long.
 Data: <  HL7           > A8 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001374C4A6B30, 16 bytes long.
 Data: <  HL7           > 80 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001374C4A6360, 16 bytes long.
 Data: <X HL7           > 58 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001374C4A5EB0, 16 bytes long.
 Data: <0 HL7           > 30 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001374C4A6310, 16 bytes long.
 Data: <  HL7           > 08 F6 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001374C4A2690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001374C4A5D70, 16 bytes long.
 Data: <  HL7           > E0 F5 48 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001374C48F5E0, 320 bytes long.
 Data: <p]JL7    &JL7   > 70 5D 4A 4C 37 01 00 00 90 26 4A 4C 37 01 00 00 
{268} normal block at 0x000001374C4A6A90, 16 bytes long.
 Data: < sJL7           > 20 73 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001374C4A6220, 16 bytes long.
 Data: < rJL7           > F8 72 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001374C4A1B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001374C4A64F0, 16 bytes long.
 Data: < rJL7           > D0 72 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001374C4A2450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001374C4A6A40, 16 bytes long.
 Data: < rJL7           > 18 72 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001374C4A68B0, 16 bytes long.
 Data: < qJL7           > F0 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001374C4A6680, 16 bytes long.
 Data: < qJL7           > C8 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001374C4A6180, 16 bytes long.
 Data: < qJL7           > A0 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001374C4A6860, 16 bytes long.
 Data: <xqJL7           > 78 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001374C4A69F0, 16 bytes long.
 Data: <PqJL7           > 50 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001374C4A6770, 16 bytes long.
 Data: <  JL7           > B0 17 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001374C4A17B0, 40 bytes long.
 Data: <pgJL7     HL7   > 70 67 4A 4C 37 01 00 00 10 08 48 4C 37 01 00 00 
{254} normal block at 0x000001374C4A69A0, 16 bytes long.
 Data: <0qJL7           > 30 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001374C4A6950, 16 bytes long.
 Data: < qJL7           > 08 71 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001374C4A2090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001374C4A6900, 16 bytes long.
 Data: < pJL7           > E0 70 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001374C4A70E0, 992 bytes long.
 Data: < iJL7     JL7   > 00 69 4A 4C 37 01 00 00 90 20 4A 4C 37 01 00 00 
{86} normal block at 0x000001374C4A2390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001374C49BFF0, 16 bytes long.
 Data: <  JL7           > A0 14 4A 4C 37 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001374C4A14A0, 40 bytes long.
 Data: <  IL7    #JL7   > F0 BF 49 4C 37 01 00 00 90 23 4A 4C 37 01 00 00 
{63} normal block at 0x000001374C49BAF0, 16 bytes long.
 Data: <   t            > 80 EA 1B 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001374C49BCD0, 16 bytes long.
 Data: <@  t            > 40 E9 1B 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001374C49B9B0, 16 bytes long.
 Data: < W t            > F8 57 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001374C49BAA0, 16 bytes long.
 Data: < W t            > D8 57 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001374C49B5A0, 16 bytes long.
 Data: <P  t            > 50 04 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001374C49B4B0, 16 bytes long.
 Data: <0  t            > 30 04 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001374C49BB40, 16 bytes long.
 Data: <   t            > E0 02 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001374C49B8C0, 16 bytes long.
 Data: <   t            > 10 04 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001374C49B7D0, 16 bytes long.
 Data: <p  t            > 70 04 18 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001374C49B410, 16 bytes long.
 Data: <   t            > 18 C0 16 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra