Task 38683471

Name test_246-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND6729_0
Workunit 31625026
Created 27 Oct 2026, 11:55:58 UTC
Sent 27 Oct 2026, 11:56:02 UTC
Report deadline 1 Nov 2026, 11:56:02 UTC
Received 27 Oct 2026, 12:33:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626568
Run time 23 min 2 sec
CPU time 22 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.07 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:10:40 (25228): wrapper (7.9.26016): starting
13:10:40 (25228): 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
13:10:41 (25228): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:10:41 (25228): 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\6\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\6\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
13:33:02 (25228): C:/Windows/system32/cmd.exe exited; CPU time 1356.828125
13:33:02 (25228): 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: 22696385 bytes.
Dumping objects ->
{3835329} normal block at 0x0000026A1DBEB3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000026A1DBEB340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000026A1DBEB2D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000026A1DBEB1F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000026A1DBEBC70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000026A1F86E4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000026A1DC1ECF0, 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) : {3835240} normal block at 0x0000026A1DBBF560, 8 bytes long.
 Data: <  &#180; j   > 00 00 B4 1D 6A 02 00 00 
{3834594} normal block at 0x0000026A1DC1EC20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000026A1DBBF470, 8 bytes long.
 Data: <p&#227;&#201; j   > 70 E3 C9 1D 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026A1DBC2960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026A1DBB7BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026A1DBC6950, 16 bytes long.
 Data: < z&#188; j           > 08 7A BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026A1DBC7440, 16 bytes long.
 Data: <&#224;y&#188; j           > E0 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026A1DBC08B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026A1DBC6860, 16 bytes long.
 Data: <&#184;y&#188; j           > B8 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026A1DBC6C20, 16 bytes long.
 Data: < y&#188; j           > 90 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026A1DBC7350, 16 bytes long.
 Data: <hy&#188; j           > 68 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026A1DBC75D0, 16 bytes long.
 Data: <@y&#188; j           > 40 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A1DBC5260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026A1DBC70D0, 16 bytes long.
 Data: < &#182;&#186; j           > 88 B6 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A1DBC0310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026A1DBC6A40, 16 bytes long.
 Data: <`&#182;&#186; j           > 60 B6 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A1DBC7170, 16 bytes long.
 Data: <8&#182;&#186; j           > 38 B6 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026A1DBC7490, 16 bytes long.
 Data: < &#182;&#186; j           > 10 B6 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A1DBC7580, 16 bytes long.
 Data: <&#232;&#181;&#186; j           > E8 B5 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A1DBC7120, 16 bytes long.
 Data: <&#192;&#181;&#186; j           > C0 B5 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026A1DBC72B0, 16 bytes long.
 Data: < &#181;&#186; j           > 98 B5 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A1DBC1030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026A1DBC7300, 16 bytes long.
 Data: <p&#181;&#186; j           > 70 B5 BA 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A1DBAB570, 320 bytes long.
 Data: < s&#188; j   0 &#188; j   > 00 73 BC 1D 6A 02 00 00 30 10 BC 1D 6A 02 00 00 
{279} normal block at 0x0000026A1DBC68B0, 16 bytes long.
 Data: < y&#188; j           > 20 79 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A1DBC67C0, 16 bytes long.
 Data: <&#248;x&#188; j           > F8 78 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A1DBC0790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026A1DBC7080, 16 bytes long.
 Data: <&#208;x&#188; j           > D0 78 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A1DBC0370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026A1DBC6770, 16 bytes long.
 Data: < x&#188; j           > 18 78 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026A1DBC6D60, 16 bytes long.
 Data: <&#240;w&#188; j           > F0 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A1DBC74E0, 16 bytes long.
 Data: <&#200;w&#188; j           > C8 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026A1DBC7620, 16 bytes long.
 Data: <&#160;w&#188; j           > A0 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A1DBC7670, 16 bytes long.
 Data: <xw&#188; j           > 78 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A1DBC7030, 16 bytes long.
 Data: <Pw&#188; j           > 50 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A1DBC7530, 16 bytes long.
 Data: < T&#188; j           > 20 54 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026A1DBC5420, 40 bytes long.
 Data: <0u&#188; j   &#176;&#228;&#134; j   > 30 75 BC 1D 6A 02 00 00 B0 E4 86 1F 6A 02 00 00 
{265} normal block at 0x0000026A1DBC6E00, 16 bytes long.
 Data: <0w&#188; j           > 30 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A1DBC6900, 16 bytes long.
 Data: < w&#188; j           > 08 77 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A1DBC06D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026A1DBC6A90, 16 bytes long.
 Data: <&#224;v&#188; j           > E0 76 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A1DBC76E0, 992 bytes long.
 Data: < j&#188; j   &#208; &#188; j   > 90 6A BC 1D 6A 02 00 00 D0 06 BC 1D 6A 02 00 00 
{97} normal block at 0x0000026A1DBC0FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026A1DBBF790, 16 bytes long.
 Data: <@S&#188; j           > 40 53 BC 1D 6A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026A1DBC5340, 40 bytes long.
 Data: < &#247;&#187; j   &#208; &#188; j   > 90 F7 BB 1D 6A 02 00 00 D0 0F BC 1D 6A 02 00 00 
{74} normal block at 0x0000026A1DBBEBB0, 16 bytes long.
 Data: < &#234;&#196;~&#247;           > 80 EA C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026A1DBBE980, 16 bytes long.
 Data: <@&#233;&#196;~&#247;           > 40 E9 C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026A1DBBF240, 16 bytes long.
 Data: <&#248;W&#193;~&#247;           > F8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026A1DBBF650, 16 bytes long.
 Data: <&#216;W&#193;~&#247;           > D8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026A1DBBF5B0, 16 bytes long.
 Data: <P &#193;~&#247;           > 50 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026A1DBBF010, 16 bytes long.
 Data: <0 &#193;~&#247;           > 30 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A1DBBEFC0, 16 bytes long.
 Data: <&#224; &#193;~&#247;           > E0 02 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A1DBBF060, 16 bytes long.
 Data: <  &#193;~&#247;           > 10 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A1DBBED40, 16 bytes long.
 Data: <p &#193;~&#247;           > 70 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A1DBBE890, 16 bytes long.
 Data: < &#192;&#191;~&#247;           > 18 C0 BF 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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