Task 38682437

Name test_583-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND4690_0
Workunit 31624051
Created 27 Oct 2026, 7:47:27 UTC
Sent 27 Oct 2026, 7:47:35 UTC
Report deadline 1 Nov 2026, 7:47:35 UTC
Received 27 Oct 2026, 8:45:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 29 min 3 sec
CPU time 27 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.53 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:16:56 (31596): wrapper (7.9.26016): starting
17:16:56 (31596): 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
17:16:57 (31596): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:57 (31596): 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\1\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\1\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
17:45:16 (31596): C:/Windows/system32/cmd.exe exited; CPU time 1630.562500
17:45:16 (31596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 39018391 bytes.
Dumping objects ->
{3835380} normal block at 0x000002A1482DF050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835369} normal block at 0x000002A1482DE6B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x000002A1482DE9C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835347} normal block at 0x000002A1482DEA30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000002A1482DF280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835305} normal block at 0x000002A14BD824F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835292} normal block at 0x000002A1482DBC50, 8 bytes long.
 Data: <   J&#161;   > 00 00 08 4A A1 02 00 00 
{3834077} normal block at 0x000002A1482DC0B0, 8 bytes long.
 Data: <&#176; +H&#161;   > B0 E3 2B 48 A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002A1482CEBC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A1482C01C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002A1482DC4C0, 16 bytes long.
 Data: < &#181;-H&#161;           > 18 B5 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A1482DC380, 16 bytes long.
 Data: < &#180;-H&#161;           > F0 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A1482D4390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002A1482DC1A0, 16 bytes long.
 Data: <&#200;&#180;-H&#161;           > C8 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A1482DC060, 16 bytes long.
 Data: < &#180;-H&#161;           > A0 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A1482D7BF0, 16 bytes long.
 Data: <x&#180;-H&#161;           > 78 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A1482D7AB0, 16 bytes long.
 Data: <P&#180;-H&#161;           > 50 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A1482D5CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002A1482D7A60, 16 bytes long.
 Data: < Z-H&#161;           > 98 5A 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A1482D3A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002A1482D7C90, 16 bytes long.
 Data: <pZ-H&#161;           > 70 5A 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A1482D7830, 16 bytes long.
 Data: <HZ-H&#161;           > 48 5A 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A1482D7740, 16 bytes long.
 Data: < Z-H&#161;           > 20 5A 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A1482D7470, 16 bytes long.
 Data: < Y-H&#161;           > F8 59 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A1482D8370, 16 bytes long.
 Data: <&#208;Y-H&#161;           > D0 59 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A1482D8230, 16 bytes long.
 Data: <&#168;Y-H&#161;           > A8 59 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A1482D39D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002A1482D79C0, 16 bytes long.
 Data: < Y-H&#161;           > 80 59 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A1482D5980, 320 bytes long.
 Data: <&#192;y-H&#161;   &#208;9-H&#161;   > C0 79 2D 48 A1 02 00 00 D0 39 2D 48 A1 02 00 00 
{281} normal block at 0x000002A1482D7CE0, 16 bytes long.
 Data: <0&#180;-H&#161;           > 30 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A1482D7880, 16 bytes long.
 Data: < &#180;-H&#161;           > 08 B4 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A1482D44B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002A1482D8320, 16 bytes long.
 Data: < &#179;-H&#161;           > E0 B3 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A1482D3D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002A1482D82D0, 16 bytes long.
 Data: <(&#179;-H&#161;           > 28 B3 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A1482D78D0, 16 bytes long.
 Data: < &#179;-H&#161;           > 00 B3 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A1482D81E0, 16 bytes long.
 Data: <&#216;&#178;-H&#161;           > D8 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A1482D7F10, 16 bytes long.
 Data: <&#176;&#178;-H&#161;           > B0 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A1482D76F0, 16 bytes long.
 Data: < &#178;-H&#161;           > 88 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A1482D7920, 16 bytes long.
 Data: <`&#178;-H&#161;           > 60 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A1482D7BA0, 16 bytes long.
 Data: < `-H&#161;           > 90 60 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A1482D6090, 40 bytes long.
 Data: < {-H&#161;    $&#216;K&#161;   > A0 7B 2D 48 A1 02 00 00 F0 24 D8 4B A1 02 00 00 
{267} normal block at 0x000002A1482D7E20, 16 bytes long.
 Data: <@&#178;-H&#161;           > 40 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A1482D75B0, 16 bytes long.
 Data: < &#178;-H&#161;           > 18 B2 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A1482D42D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002A1482D7EC0, 16 bytes long.
 Data: < &#177;-H&#161;           > F0 B1 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A1482DB1F0, 992 bytes long.
 Data: <&#192;~-H&#161;   &#208;B-H&#161;   > C0 7E 2D 48 A1 02 00 00 D0 42 2D 48 A1 02 00 00 
{99} normal block at 0x000002A1482D3C10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002A1482D7970, 16 bytes long.
 Data: < `-H&#161;           > 20 60 2D 48 A1 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002A1482D6020, 40 bytes long.
 Data: <py-H&#161;    <-H&#161;   > 70 79 2D 48 A1 02 00 00 10 3C 2D 48 A1 02 00 00 
{74} normal block at 0x000002A1482D7B00, 16 bytes long.
 Data: <   m            > 80 EA EF 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A1482D7F60, 16 bytes long.
 Data: <@  m            > 40 E9 EF 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A1482D7D80, 16 bytes long.
 Data: < W m            > F8 57 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A1482D8050, 16 bytes long.
 Data: <&#216;W m            > D8 57 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A1482D7790, 16 bytes long.
 Data: <P  m            > 50 04 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A1482D7600, 16 bytes long.
 Data: <0  m            > 30 04 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A1482CBC90, 16 bytes long.
 Data: <   m            > E0 02 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A1482CB7E0, 16 bytes long.
 Data: <   m            > 10 04 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A1482CB790, 16 bytes long.
 Data: <p  m            > 70 04 EC 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A1482CB740, 16 bytes long.
 Data: < &#192; m            > 18 C0 EA 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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