Task 38689055

Name test_3-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3824_1
Workunit 31630310
Created 28 Oct 2026, 17:59:14 UTC
Sent 28 Oct 2026, 17:59:19 UTC
Report deadline 2 Nov 2026, 17:59:19 UTC
Received 28 Oct 2026, 19:52:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 39 min 34 sec
CPU time 36 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,454.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.91 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:09:46 (20036): wrapper (7.9.26016): starting
15:09:46 (20036): 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
15:09:47 (20036): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:09:47 (20036): 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\16\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\16\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
15:51:29 (20036): C:/Windows/system32/cmd.exe exited; CPU time 2212.953125
15:51:29 (20036): 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: 38813991 bytes.
Dumping objects ->
{3835258} normal block at 0x000001FC2110CCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001FC2110CA80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001FC2110D420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001FC1F464D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001FC1F464D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001FC21159510, 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) : {3835170} normal block at 0x000001FC1F45DA30, 8 bytes long.
 Data: <  C &#252;   > 00 00 43 1F FC 01 00 00 
{3833961} normal block at 0x000001FC1F45D7B0, 8 bytes long.
 Data: <&#192;T !&#252;   > C0 54 1B 21 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FC1F461C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FC1F456F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001FC1F4660F0, 16 bytes long.
 Data: < [F &#252;           > 98 5B 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC1F466AA0, 16 bytes long.
 Data: <p[F &#252;           > 70 5B 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FC1F45F9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001FC1F4660A0, 16 bytes long.
 Data: <H[F &#252;           > 48 5B 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC1F466820, 16 bytes long.
 Data: < [F &#252;           > 20 5B 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC1F4669B0, 16 bytes long.
 Data: <&#248;ZF &#252;           > F8 5A 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC1F466460, 16 bytes long.
 Data: <&#208;ZF &#252;           > D0 5A 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC1F464F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001FC1F466BE0, 16 bytes long.
 Data: <&#216;&#147;E &#252;           > D8 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC1F45F7C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001FC1F4667D0, 16 bytes long.
 Data: <&#176;&#147;E &#252;           > B0 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC1F466370, 16 bytes long.
 Data: < &#147;E &#252;           > 88 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC1F465FB0, 16 bytes long.
 Data: <`&#147;E &#252;           > 60 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC1F465F10, 16 bytes long.
 Data: <8&#147;E &#252;           > 38 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC1F466500, 16 bytes long.
 Data: < &#147;E &#252;           > 10 93 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC1F4662D0, 16 bytes long.
 Data: <&#232;&#146;E &#252;           > E8 92 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC1F45F520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001FC1F466320, 16 bytes long.
 Data: <&#192;&#146;E &#252;           > C0 92 45 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC1F4592C0, 320 bytes long.
 Data: < cF &#252;    &#245;E &#252;   > 20 63 46 1F FC 01 00 00 20 F5 45 1F FC 01 00 00 
{276} normal block at 0x000001FC1F466730, 16 bytes long.
 Data: <&#176;ZF &#252;           > B0 5A 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC1F465DD0, 16 bytes long.
 Data: < ZF &#252;           > 88 5A 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC1F45F700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001FC1F466960, 16 bytes long.
 Data: <`ZF &#252;           > 60 5A 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC1F45F940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001FC1F466A50, 16 bytes long.
 Data: <&#168;YF &#252;           > A8 59 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC1F466B90, 16 bytes long.
 Data: < YF &#252;           > 80 59 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC1F466A00, 16 bytes long.
 Data: <XYF &#252;           > 58 59 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC1F466050, 16 bytes long.
 Data: <0YF &#252;           > 30 59 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC1F466910, 16 bytes long.
 Data: < YF &#252;           > 08 59 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC1F45E3E0, 16 bytes long.
 Data: <&#224;XF &#252;           > E0 58 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC1F45E390, 16 bytes long.
 Data: <&#176;SF &#252;           > B0 53 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC1F4653B0, 40 bytes long.
 Data: < &#227;E &#252;    &#149; !&#252;   > 90 E3 45 1F FC 01 00 00 10 95 15 21 FC 01 00 00 
{262} normal block at 0x000001FC1F45E020, 16 bytes long.
 Data: <&#192;XF &#252;           > C0 58 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC1F45DFD0, 16 bytes long.
 Data: < XF &#252;           > 98 58 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC1F45F760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001FC1F45DCB0, 16 bytes long.
 Data: <pXF &#252;           > 70 58 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC1F465870, 992 bytes long.
 Data: <&#176;&#220;E &#252;   `&#247;E &#252;   > B0 DC 45 1F FC 01 00 00 60 F7 45 1F FC 01 00 00 
{94} normal block at 0x000001FC1F45F640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001FC1F45E250, 16 bytes long.
 Data: <&#224;NF &#252;           > E0 4E 46 1F FC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FC1F464EE0, 40 bytes long.
 Data: <P&#226;E &#252;   @&#246;E &#252;   > 50 E2 45 1F FC 01 00 00 40 F6 45 1F FC 01 00 00 
{71} normal block at 0x000001FC1F45E160, 16 bytes long.
 Data: < &#234;&#239;N&#246;           > 80 EA EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC1F45D530, 16 bytes long.
 Data: <@&#233;&#239;N&#246;           > 40 E9 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC1F45D8A0, 16 bytes long.
 Data: <&#248;W&#236;N&#246;           > F8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC1F45E480, 16 bytes long.
 Data: <&#216;W&#236;N&#246;           > D8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC1F45DE90, 16 bytes long.
 Data: <P &#236;N&#246;           > 50 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC1F45D670, 16 bytes long.
 Data: <0 &#236;N&#246;           > 30 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC1F45E1B0, 16 bytes long.
 Data: <&#224; &#236;N&#246;           > E0 02 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC1F45E110, 16 bytes long.
 Data: <  &#236;N&#246;           > 10 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC1F45D850, 16 bytes long.
 Data: <p &#236;N&#246;           > 70 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC1F45D620, 16 bytes long.
 Data: < &#192;&#234;N&#246;           > 18 C0 EA 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra