Task 38665433

Name test_870-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND2021_1
Workunit 31608210
Created 25 Oct 2026, 1:06:00 UTC
Sent 25 Oct 2026, 1:09:11 UTC
Report deadline 30 Oct 2026, 1:09:11 UTC
Received 25 Oct 2026, 16:05:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 49 min 1 sec
CPU time 43 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,942.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.22 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:16:12 (78032): wrapper (7.9.26016): starting
11:16:12 (78032): 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
11:16:14 (78032): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:16:14 (78032): 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\2\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\2\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
12:04:17 (78032): C:/Windows/system32/cmd.exe exited; CPU time 2617.765625
12:04:17 (78032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 70423459 bytes.
Dumping objects ->
{3835220} normal block at 0x000001A2A45D2430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001A2A45D23C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001A2A45D2350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001A2A45D22E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001A2A45D2200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001A2A62DA950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001A2A6387070, 160 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) : {3835131} normal block at 0x000001A2A45CC0C0, 8 bytes long.
 Data: <  X&#164;&#162;   > 00 00 58 A4 A2 01 00 00 
{3834534} normal block at 0x000001A2A6387150, 160 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 0x000001A2A45CBF30, 8 bytes long.
 Data: < &#166;3&#166;&#162;   > 00 A6 33 A6 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A2A45CDFA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2A45BEFC0, 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 0x000001A2A45D2F50, 16 bytes long.
 Data: <&#248;@]&#164;&#162;           > F8 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2A45D3900, 16 bytes long.
 Data: <&#208;@]&#164;&#162;           > D0 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2A45CCE50, 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 0x000001A2A45D3C70, 16 bytes long.
 Data: <&#168;@]&#164;&#162;           > A8 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2A45D3C20, 16 bytes long.
 Data: < @]&#164;&#162;           > 80 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2A45D2F00, 16 bytes long.
 Data: <X@]&#164;&#162;           > 58 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2A45D2EB0, 16 bytes long.
 Data: <0@]&#164;&#162;           > 30 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2A45D2510, 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 0x000001A2A45D3590, 16 bytes long.
 Data: <8&#189;\&#164;&#162;           > 38 BD 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2A45CCF70, 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 0x000001A2A45D3130, 16 bytes long.
 Data: < &#189;\&#164;&#162;           > 10 BD 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2A45D3D10, 16 bytes long.
 Data: <&#232;&#188;\&#164;&#162;           > E8 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2A45D3B80, 16 bytes long.
 Data: <&#192;&#188;\&#164;&#162;           > C0 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2A45D3360, 16 bytes long.
 Data: < &#188;\&#164;&#162;           > 98 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2A45D3040, 16 bytes long.
 Data: <p&#188;\&#164;&#162;           > 70 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2A45D38B0, 16 bytes long.
 Data: <H&#188;\&#164;&#162;           > 48 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2A45CDB70, 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 0x000001A2A45D2E60, 16 bytes long.
 Data: < &#188;\&#164;&#162;           > 20 BC 5C A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2A45CBC20, 320 bytes long.
 Data: <`.]&#164;&#162;   p&#219;\&#164;&#162;   > 60 2E 5D A4 A2 01 00 00 70 DB 5C A4 A2 01 00 00 
{270} normal block at 0x000001A2A45D3CC0, 16 bytes long.
 Data: < @]&#164;&#162;           > 10 40 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2A45D39F0, 16 bytes long.
 Data: <&#232;?]&#164;&#162;           > E8 3F 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2A45CD510, 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 0x000001A2A45D3400, 16 bytes long.
 Data: <&#192;?]&#164;&#162;           > C0 3F 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2A45CD870, 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 0x000001A2A45D35E0, 16 bytes long.
 Data: < ?]&#164;&#162;           > 08 3F 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2A45D3B30, 16 bytes long.
 Data: <&#224;>]&#164;&#162;           > E0 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2A45D31D0, 16 bytes long.
 Data: <&#184;>]&#164;&#162;           > B8 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2A45D32C0, 16 bytes long.
 Data: < >]&#164;&#162;           > 90 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2A45D3860, 16 bytes long.
 Data: <h>]&#164;&#162;           > 68 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2A45D3D60, 16 bytes long.
 Data: <@>]&#164;&#162;           > 40 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A2A45D3810, 16 bytes long.
 Data: < (]&#164;&#162;           > 20 28 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A2A45D2820, 40 bytes long.
 Data: < 8]&#164;&#162;   P&#169;-&#166;&#162;   > 10 38 5D A4 A2 01 00 00 50 A9 2D A6 A2 01 00 00 
{256} normal block at 0x000001A2A45D3090, 16 bytes long.
 Data: < >]&#164;&#162;           > 20 3E 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A2A45D3BD0, 16 bytes long.
 Data: <&#248;=]&#164;&#162;           > F8 3D 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A2A45CD930, 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 0x000001A2A45D3720, 16 bytes long.
 Data: <&#208;=]&#164;&#162;           > D0 3D 5D A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A2A45D3DD0, 992 bytes long.
 Data: < 7]&#164;&#162;   0&#217;\&#164;&#162;   > 20 37 5D A4 A2 01 00 00 30 D9 5C A4 A2 01 00 00 
{88} normal block at 0x000001A2A45CD4B0, 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 0x000001A2A45CC430, 16 bytes long.
 Data: <p&#209;[&#164;&#162;           > 70 D1 5B A4 A2 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A2A45BD170, 40 bytes long.
 Data: <0&#196;\&#164;&#162;   &#176;&#212;\&#164;&#162;   > 30 C4 5C A4 A2 01 00 00 B0 D4 5C A4 A2 01 00 00 
{65} normal block at 0x000001A2A45CC660, 16 bytes long.
 Data: < &#234;D&#196;&#247;           > 80 EA 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2A45CC520, 16 bytes long.
 Data: <@&#233;D&#196;&#247;           > 40 E9 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2A45CC110, 16 bytes long.
 Data: <&#248;WA&#196;&#247;           > F8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2A45CC390, 16 bytes long.
 Data: <&#216;WA&#196;&#247;           > D8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2A45CCA20, 16 bytes long.
 Data: <P A&#196;&#247;           > 50 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A2A45CCCF0, 16 bytes long.
 Data: <0 A&#196;&#247;           > 30 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A2A45CC5C0, 16 bytes long.
 Data: <&#224; A&#196;&#247;           > E0 02 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A2A45CC340, 16 bytes long.
 Data: <  A&#196;&#247;           > 10 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A2A45CC750, 16 bytes long.
 Data: <p A&#196;&#247;           > 70 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A2A45CC2A0, 16 bytes long.
 Data: < &#192;?&#196;&#247;           > 18 C0 3F C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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