Task 38667313

Name test_895-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND8126_0
Workunit 31609955
Created 25 Oct 2026, 7:21:32 UTC
Sent 25 Oct 2026, 7:21:38 UTC
Report deadline 30 Oct 2026, 7:21:38 UTC
Received 25 Oct 2026, 8:47:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618954
Run time 51 min 49 sec
CPU time 51 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.93 MB
Peak swap size 18.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<stderr_txt>
08:58:23 (4932): wrapper (7.9.26016): starting
08:58:23 (4932): 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
08:58:25 (4932): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:58:25 (4932): 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\171\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\171\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
09:46:18 (4932): C:/Windows/system32/cmd.exe exited; CPU time 3109.265625
09:46:18 (4932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 78622735 bytes.
Dumping objects ->
{3835226} normal block at 0x000001884E38AA90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001884E38AB00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001884E38A710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001884E38A8D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001884E38A630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001885023ADA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000188501DF4F0, 140 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) : {3835137} normal block at 0x000001884E3639C0, 8 bytes long.
 Data: <  2N    > 00 00 32 4E 88 01 00 00 
{3834534} normal block at 0x00000188501DF280, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001884E363100, 8 bytes long.
 Data: <p&#194;#P    > 70 C2 23 50 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001884E364DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001884E34E780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001884E363650, 16 bytes long.
 Data: <X 6N            > 58 81 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001884E363600, 16 bytes long.
 Data: <0 6N            > 30 81 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001884E358980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001884E363C40, 16 bytes long.
 Data: <  6N            > 08 81 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001884E363BF0, 16 bytes long.
 Data: <&#224; 6N            > E0 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001884E3635B0, 16 bytes long.
 Data: <&#184; 6N            > B8 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001884E363740, 16 bytes long.
 Data: <  6N            > 90 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001884E361590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001884E363510, 16 bytes long.
 Data: < &#231;4N            > 18 E7 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001884E3587A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001884E363290, 16 bytes long.
 Data: <&#240;&#230;4N            > F0 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001884E3633D0, 16 bytes long.
 Data: <&#200;&#230;4N            > C8 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001884E363240, 16 bytes long.
 Data: <&#160;&#230;4N            > A0 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001884E3630B0, 16 bytes long.
 Data: <x&#230;4N            > 78 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001884E363470, 16 bytes long.
 Data: <P&#230;4N            > 50 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001884E3636F0, 16 bytes long.
 Data: <(&#230;4N            > 28 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001884E359640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001884E3631F0, 16 bytes long.
 Data: < &#230;4N            > 00 E6 34 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001884E34E600, 320 bytes long.
 Data: <&#240;16N    @&#150;5N    > F0 31 36 4E 88 01 00 00 40 96 35 4E 88 01 00 00 
{270} normal block at 0x000001884E363BA0, 16 bytes long.
 Data: <p 6N            > 70 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001884E362E80, 16 bytes long.
 Data: <H 6N            > 48 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001884E359460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001884E362FC0, 16 bytes long.
 Data: <  6N            > 20 80 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001884E359400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001884E362F70, 16 bytes long.
 Data: <h 6N            > 68 7F 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001884E363A60, 16 bytes long.
 Data: <@ 6N            > 40 7F 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001884E363D30, 16 bytes long.
 Data: <  6N            > 18 7F 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001884E3637E0, 16 bytes long.
 Data: <&#240;~6N            > F0 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001884E363B50, 16 bytes long.
 Data: <&#200;~6N            > C8 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001884E363CE0, 16 bytes long.
 Data: <&#160;~6N            > A0 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001884E363880, 16 bytes long.
 Data: <&#176; 6N            > B0 1B 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001884E361BB0, 40 bytes long.
 Data: < 86N    &#160;&#173;#P    > 80 38 36 4E 88 01 00 00 A0 AD 23 50 88 01 00 00 
{256} normal block at 0x000001884E363AB0, 16 bytes long.
 Data: < ~6N            > 80 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001884E363A10, 16 bytes long.
 Data: <X~6N            > 58 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001884E3595E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001884E3634C0, 16 bytes long.
 Data: <0~6N            > 30 7E 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001884E367E30, 992 bytes long.
 Data: <&#192;46N    &#224;&#149;5N    > C0 34 36 4E 88 01 00 00 E0 95 35 4E 88 01 00 00 
{88} normal block at 0x000001884E358CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001884E363010, 16 bytes long.
 Data: <&#208; 6N            > D0 1A 36 4E 88 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001884E361AD0, 40 bytes long.
 Data: < 06N    &#224;&#140;5N    > 10 30 36 4E 88 01 00 00 E0 8C 35 4E 88 01 00 00 
{65} normal block at 0x000001884E363B00, 16 bytes long.
 Data: < &#234;SE&#246;           > 80 EA 53 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001884E3570C0, 16 bytes long.
 Data: <@&#233;SE&#246;           > 40 E9 53 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001884E357020, 16 bytes long.
 Data: <&#248;WPE&#246;           > F8 57 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001884E356EE0, 16 bytes long.
 Data: <&#216;WPE&#246;           > D8 57 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001884E3574D0, 16 bytes long.
 Data: <P PE&#246;           > 50 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001884E357480, 16 bytes long.
 Data: <0 PE&#246;           > 30 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001884E356E90, 16 bytes long.
 Data: <&#224; PE&#246;           > E0 02 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001884E356B20, 16 bytes long.
 Data: <  PE&#246;           > 10 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001884E356AD0, 16 bytes long.
 Data: <p PE&#246;           > 70 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001884E356DA0, 16 bytes long.
 Data: < &#192;NE&#246;           > 18 C0 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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