Task 38662087

Name test_1606-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1622_2
Workunit 31603192
Created 24 Oct 2026, 17:31:03 UTC
Sent 24 Oct 2026, 17:34:13 UTC
Report deadline 29 Oct 2026, 17:34:13 UTC
Received 24 Oct 2026, 23:10:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652843
Run time 20 min 19 sec
CPU time 19 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,198.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.31 MB
Peak swap size 12.92 GB
Peak disk usage 3.44 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:37:11 (23896): wrapper (7.9.26016): starting
12:37:11 (23896): 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
12:37:12 (23896): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:37:12 (23896): 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
12:56:45 (23896): C:/Windows/system32/cmd.exe exited; CPU time 1175.187500
12:56:45 (23896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 18653861 bytes.
Dumping objects ->
{3835550} normal block at 0x000001F14A3C5B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001F14A3C5860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000001F14A3C57F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000001F14A3C5710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001F14A3C5BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x000001F14C1ECB60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001F14C24DAA0, 102 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) : {3835461} normal block at 0x000001F14A3BEAC0, 8 bytes long.
 Data: <   J&#241;   > 00 00 8F 4A F1 01 00 00 
{3834683} normal block at 0x000001F14C24DF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F14A3BE570, 8 bytes long.
 Data: < S)L&#241;   > 90 53 29 4C F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F14A3C0860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F14A3B5820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F14A3C4EB0, 16 bytes long.
 Data: <xT<J&#241;           > 78 54 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F14A3C4F50, 16 bytes long.
 Data: <PT<J&#241;           > 50 54 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F14A3BF470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F14A3C4CD0, 16 bytes long.
 Data: <(T<J&#241;           > 28 54 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F14A3C45F0, 16 bytes long.
 Data: < T<J&#241;           > 00 54 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F14A3C4A00, 16 bytes long.
 Data: <&#216;S<J&#241;           > D8 53 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F14A3C45A0, 16 bytes long.
 Data: <&#176;S<J&#241;           > B0 53 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F14A3C5CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F14A3C4550, 16 bytes long.
 Data: <H&#134;;J&#241;           > 48 86 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F14A3BEE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F14A3C4500, 16 bytes long.
 Data: < &#134;;J&#241;           > 20 86 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F14A3C4190, 16 bytes long.
 Data: <&#248;&#133;;J&#241;           > F8 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F14A3C4E10, 16 bytes long.
 Data: <&#208;&#133;;J&#241;           > D0 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F14A3C4370, 16 bytes long.
 Data: <&#168;&#133;;J&#241;           > A8 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F14A3C4320, 16 bytes long.
 Data: < &#133;;J&#241;           > 80 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F14A3C4820, 16 bytes long.
 Data: <X&#133;;J&#241;           > 58 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F14A3BF290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F14A3C4DC0, 16 bytes long.
 Data: <0&#133;;J&#241;           > 30 85 3B 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F14A3B8530, 320 bytes long.
 Data: <&#192;M<J&#241;    &#242;;J&#241;   > C0 4D 3C 4A F1 01 00 00 90 F2 3B 4A F1 01 00 00 
{273} normal block at 0x000001F14A3C44B0, 16 bytes long.
 Data: < S<J&#241;           > 90 53 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F14A3C50E0, 16 bytes long.
 Data: <hS<J&#241;           > 68 53 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F14A3BF1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F14A3C4730, 16 bytes long.
 Data: <@S<J&#241;           > 40 53 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F14A3BFA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F14A3C42D0, 16 bytes long.
 Data: < R<J&#241;           > 88 52 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F14A3C4230, 16 bytes long.
 Data: <`R<J&#241;           > 60 52 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F14A3C43C0, 16 bytes long.
 Data: <8R<J&#241;           > 38 52 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F14A3C4C80, 16 bytes long.
 Data: < R<J&#241;           > 10 52 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F14A3C4D70, 16 bytes long.
 Data: <&#232;Q<J&#241;           > E8 51 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F14A3C41E0, 16 bytes long.
 Data: <&#192;Q<J&#241;           > C0 51 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F14A3C4F00, 16 bytes long.
 Data: < &#227;:J&#241;           > 20 E3 3A 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F14A3AE320, 40 bytes long.
 Data: < O<J&#241;   `&#203; L&#241;   > 00 4F 3C 4A F1 01 00 00 60 CB 1E 4C F1 01 00 00 
{259} normal block at 0x000001F14A3C48C0, 16 bytes long.
 Data: <&#160;Q<J&#241;           > A0 51 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F14A3C4E60, 16 bytes long.
 Data: <xQ<J&#241;           > 78 51 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F14A3BF7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F14A3C4460, 16 bytes long.
 Data: <PQ<J&#241;           > 50 51 3C 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F14A3C5150, 992 bytes long.
 Data: <`D<J&#241;   &#208;&#247;;J&#241;   > 60 44 3C 4A F1 01 00 00 D0 F7 3B 4A F1 01 00 00 
{91} normal block at 0x000001F14A3BF230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F14A3BE070, 16 bytes long.
 Data: <0&#220;:J&#241;           > 30 DC 3A 4A F1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F14A3ADC30, 40 bytes long.
 Data: <p&#224;;J&#241;   0&#242;;J&#241;   > 70 E0 3B 4A F1 01 00 00 30 F2 3B 4A F1 01 00 00 
{68} normal block at 0x000001F14A3BDF80, 16 bytes long.
 Data: < &#234;2&#181;&#246;           > 80 EA 32 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F14A3BDBC0, 16 bytes long.
 Data: <@&#233;2&#181;&#246;           > 40 E9 32 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F14A3BDD50, 16 bytes long.
 Data: <&#248;W/&#181;&#246;           > F8 57 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F14A3BDD00, 16 bytes long.
 Data: <&#216;W/&#181;&#246;           > D8 57 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F14A3BEA20, 16 bytes long.
 Data: <P /&#181;&#246;           > 50 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F14A3BE250, 16 bytes long.
 Data: <0 /&#181;&#246;           > 30 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F14A3BE340, 16 bytes long.
 Data: <&#224; /&#181;&#246;           > E0 02 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F14A3BE430, 16 bytes long.
 Data: <  /&#181;&#246;           > 10 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F14A3BE9D0, 16 bytes long.
 Data: <p /&#181;&#246;           > 70 04 2F B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F14A3BE840, 16 bytes long.
 Data: < &#192;-&#181;&#246;           > 18 C0 2D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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