Task 38697051

Name test_545-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND2240_0
Workunit 31637653
Created 1 Nov 2026, 8:14:08 UTC
Sent 1 Nov 2026, 8:14:12 UTC
Report deadline 6 Nov 2026, 8:14:12 UTC
Received 3 Nov 2026, 22:23:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 28 min 36 sec
CPU time 26 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,924.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.33 MB
Peak swap size 12.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
22:54:41 (14276): wrapper (7.9.26016): starting
22:54:41 (14276): 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
22:54:43 (14276): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:43 (14276): 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\16\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\16\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
23:21:25 (14276): C:/Windows/system32/cmd.exe exited; CPU time 1593.546875
23:21:25 (14276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 22049905 bytes.
Dumping objects ->
{3835653} normal block at 0x0000028449F66380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x0000028449F65AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x0000028449F65740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x0000028449F65970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x0000028449F655F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000002844BC1ABC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000028449F379C0, 200 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) : {3835564} normal block at 0x0000028449F35D00, 8 bytes long.
 Data: <  &#240;I&#132;   > 00 00 F0 49 84 02 00 00 
{3834735} normal block at 0x0000028449F39120, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000028449F36480, 8 bytes long.
 Data: <p&#227; J&#132;   > 70 E3 01 4A 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000028449F412C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028449F25B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000028449F42260, 16 bytes long.
 Data: <&#184;3&#244;I&#132;           > B8 33 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028449F42170, 16 bytes long.
 Data: < 3&#244;I&#132;           > 90 33 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028449F3D100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000028449F42120, 16 bytes long.
 Data: <h3&#244;I&#132;           > 68 33 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028449F42C60, 16 bytes long.
 Data: <@3&#244;I&#132;           > 40 33 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028449F423A0, 16 bytes long.
 Data: < 3&#244;I&#132;           > 18 33 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028449F421C0, 16 bytes long.
 Data: <&#240;2&#244;I&#132;           > F0 32 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028449F3AA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000028449F42210, 16 bytes long.
 Data: <&#200;Z&#242;I&#132;           > C8 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028449F3D760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000028449F43020, 16 bytes long.
 Data: <&#160;Z&#242;I&#132;           > A0 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028449F42350, 16 bytes long.
 Data: <xZ&#242;I&#132;           > 78 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028449F42850, 16 bytes long.
 Data: <PZ&#242;I&#132;           > 50 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028449F422B0, 16 bytes long.
 Data: <(Z&#242;I&#132;           > 28 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028449F428F0, 16 bytes long.
 Data: < Z&#242;I&#132;           > 00 5A F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028449F42B70, 16 bytes long.
 Data: <&#216;Y&#242;I&#132;           > D8 59 F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028449F3CCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000028449F42F30, 16 bytes long.
 Data: <&#176;Y&#242;I&#132;           > B0 59 F2 49 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028449F259B0, 320 bytes long.
 Data: <0/&#244;I&#132;   &#224;&#204;&#243;I&#132;   > 30 2F F4 49 84 02 00 00 E0 CC F3 49 84 02 00 00 
{268} normal block at 0x0000028449F42EE0, 16 bytes long.
 Data: <&#208;2&#244;I&#132;           > D0 32 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028449F42E40, 16 bytes long.
 Data: <&#168;2&#244;I&#132;           > A8 32 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028449F3D340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000028449F42300, 16 bytes long.
 Data: < 2&#244;I&#132;           > 80 32 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028449F3CD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000028449F42E90, 16 bytes long.
 Data: <&#200;1&#244;I&#132;           > C8 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028449F42DF0, 16 bytes long.
 Data: <&#160;1&#244;I&#132;           > A0 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028449F420D0, 16 bytes long.
 Data: <x1&#244;I&#132;           > 78 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028449F42BC0, 16 bytes long.
 Data: <P1&#244;I&#132;           > 50 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028449F42D50, 16 bytes long.
 Data: <(1&#244;I&#132;           > 28 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028449F42DA0, 16 bytes long.
 Data: < 1&#244;I&#132;           > 00 31 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028449F42CB0, 16 bytes long.
 Data: <`&#173;&#243;I&#132;           > 60 AD F3 49 84 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028449F3AD60, 40 bytes long.
 Data: <&#176;,&#244;I&#132;   &#192;&#171;&#193;K&#132;   > B0 2C F4 49 84 02 00 00 C0 AB C1 4B 84 02 00 00 
{254} normal block at 0x0000028449F42D00, 16 bytes long.
 Data: <&#224;0&#244;I&#132;           > E0 30 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028449F42AD0, 16 bytes long.
 Data: <&#184;0&#244;I&#132;           > B8 30 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028449F3CB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000028449F42760, 16 bytes long.
 Data: < 0&#244;I&#132;           > 90 30 F4 49 84 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000028449F43090, 992 bytes long.
 Data: <`'&#244;I&#132;    &#203;&#243;I&#132;   > 60 27 F4 49 84 02 00 00 00 CB F3 49 84 02 00 00 
{86} normal block at 0x0000028449F3D5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000028449F367F0, 16 bytes long.
 Data: < &#172;&#243;I&#132;           > 80 AC F3 49 84 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000028449F3AC80, 40 bytes long.
 Data: <&#240;g&#243;I&#132;   &#224;&#213;&#243;I&#132;   > F0 67 F3 49 84 02 00 00 E0 D5 F3 49 84 02 00 00 
{63} normal block at 0x0000028449F35E90, 16 bytes long.
 Data: < &#234; d&#246;           > 80 EA 08 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028449F362F0, 16 bytes long.
 Data: <@&#233; d&#246;           > 40 E9 08 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028449F364D0, 16 bytes long.
 Data: <&#248;W d&#246;           > F8 57 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028449F361B0, 16 bytes long.
 Data: <&#216;W d&#246;           > D8 57 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028449F35B20, 16 bytes long.
 Data: <P  d&#246;           > 50 04 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028449F35FD0, 16 bytes long.
 Data: <0  d&#246;           > 30 04 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028449F35F80, 16 bytes long.
 Data: <&#224;  d&#246;           > E0 02 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028449F35F30, 16 bytes long.
 Data: <   d&#246;           > 10 04 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028449F36250, 16 bytes long.
 Data: <p  d&#246;           > 70 04 05 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028449F35DF0, 16 bytes long.
 Data: < &#192; d&#246;           > 18 C0 03 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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