Task 38677272

Name test_812-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND2375_1
Workunit 31619058
Created 26 Oct 2026, 13:48:43 UTC
Sent 26 Oct 2026, 13:48:47 UTC
Report deadline 31 Oct 2026, 13:48:47 UTC
Received 26 Oct 2026, 15:07:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654841
Run time 28 min 28 sec
CPU time 26 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.65 MB
Peak swap size 8.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:37:56 (712): wrapper (7.9.26016): starting
16:37:56 (712): 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
16:37:57 (712): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:57 (712): 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 'D:\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 'D:\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
17:05:43 (712): C:/Windows/system32/cmd.exe exited; CPU time 1565.234375
17:05:43 (712): 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: 22122017 bytes.
Dumping objects ->
{3835233} normal block at 0x000001F741021850, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001F741020C10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001F7410213F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000001F741021930, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001F741021000, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000001F7410CBC40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001F73F4B8C70, 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) : {3835144} normal block at 0x000001F73F486EF0, 8 bytes long.
 Data: <  F?&#247;   > 00 00 46 3F F7 01 00 00 
{3834543} normal block at 0x000001F73F4B9A70, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833946} normal block at 0x000001F73F486B80, 8 bytes long.
 Data: < y A&#247;   > 00 79 1F 41 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001F73F47CDF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F73F475EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001F73F492AA0, 16 bytes long.
 Data: <&#200;8I?&#247;           > C8 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F73F492EB0, 16 bytes long.
 Data: <&#160;8I?&#247;           > A0 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F73F48D830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001F73F4924B0, 16 bytes long.
 Data: <x8I?&#247;           > 78 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F73F492410, 16 bytes long.
 Data: <P8I?&#247;           > 50 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F73F492820, 16 bytes long.
 Data: <(8I?&#247;           > 28 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F73F4923C0, 16 bytes long.
 Data: < 8I?&#247;           > 00 38 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F73F48E0C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001F73F4922D0, 16 bytes long.
 Data: <H^G?&#247;           > 48 5E 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F73F48D110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001F73F492230, 16 bytes long.
 Data: < ^G?&#247;           > 20 5E 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F73F492460, 16 bytes long.
 Data: <&#248;]G?&#247;           > F8 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F73F4926E0, 16 bytes long.
 Data: <&#208;]G?&#247;           > D0 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F73F492280, 16 bytes long.
 Data: <&#168;]G?&#247;           > A8 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F73F492370, 16 bytes long.
 Data: < ]G?&#247;           > 80 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F73F492E60, 16 bytes long.
 Data: <X]G?&#247;           > 58 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F73F48D590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001F73F4921E0, 16 bytes long.
 Data: <0]G?&#247;           > 30 5D 47 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F73F475D30, 320 bytes long.
 Data: <&#224;!I?&#247;    &#213;H?&#247;   > E0 21 49 3F F7 01 00 00 90 D5 48 3F F7 01 00 00 
{266} normal block at 0x000001F73F492FF0, 16 bytes long.
 Data: <&#224;7I?&#247;           > E0 37 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F73F493130, 16 bytes long.
 Data: <&#184;7I?&#247;           > B8 37 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F73F48DBF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001F73F492690, 16 bytes long.
 Data: < 7I?&#247;           > 90 37 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F73F48CF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001F73F4930E0, 16 bytes long.
 Data: <&#216;6I?&#247;           > D8 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F73F492A00, 16 bytes long.
 Data: <&#176;6I?&#247;           > B0 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F73F4927D0, 16 bytes long.
 Data: < 6I?&#247;           > 88 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F73F492D20, 16 bytes long.
 Data: <`6I?&#247;           > 60 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F73F492320, 16 bytes long.
 Data: <86I?&#247;           > 38 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F73F492DC0, 16 bytes long.
 Data: < 6I?&#247;           > 10 36 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F73F492780, 16 bytes long.
 Data: <0&#225;H?&#247;           > 30 E1 48 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F73F48E130, 40 bytes long.
 Data: < 'I?&#247;   @&#188; A&#247;   > 80 27 49 3F F7 01 00 00 40 BC 0C 41 F7 01 00 00 
{252} normal block at 0x000001F73F492730, 16 bytes long.
 Data: <&#240;5I?&#247;           > F0 35 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F73F492C80, 16 bytes long.
 Data: <&#200;5I?&#247;           > C8 35 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F73F48D950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001F73F492FA0, 16 bytes long.
 Data: <&#160;5I?&#247;           > A0 35 49 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001F73F4935A0, 992 bytes long.
 Data: <&#160;/I?&#247;   P&#217;H?&#247;   > A0 2F 49 3F F7 01 00 00 50 D9 48 3F F7 01 00 00 
{84} normal block at 0x000001F73F48D770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001F73F4873F0, 16 bytes long.
 Data: < &#222;H?&#247;           > 90 DE 48 3F F7 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001F73F48DE90, 40 bytes long.
 Data: <&#240;sH?&#247;   p&#215;H?&#247;   > F0 73 48 3F F7 01 00 00 70 D7 48 3F F7 01 00 00 
{61} normal block at 0x000001F73F486A90, 16 bytes long.
 Data: < &#234;w&#167;&#246;           > 80 EA 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F73F487210, 16 bytes long.
 Data: <@&#233;w&#167;&#246;           > 40 E9 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F73F486900, 16 bytes long.
 Data: <&#248;Wt&#167;&#246;           > F8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F73F4876C0, 16 bytes long.
 Data: <&#216;Wt&#167;&#246;           > D8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F73F486C70, 16 bytes long.
 Data: <P t&#167;&#246;           > 50 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F73F4873A0, 16 bytes long.
 Data: <0 t&#167;&#246;           > 30 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F73F486770, 16 bytes long.
 Data: <&#224; t&#167;&#246;           > E0 02 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F73F4871C0, 16 bytes long.
 Data: <  t&#167;&#246;           > 10 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F73F4868B0, 16 bytes long.
 Data: <p t&#167;&#246;           > 70 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F73F487260, 16 bytes long.
 Data: < &#192;r&#167;&#246;           > 18 C0 72 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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