Task 38696443

Name test_924-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND3021_0
Workunit 31637075
Created 31 Oct 2026, 23:46:44 UTC
Sent 31 Oct 2026, 23:46:46 UTC
Report deadline 5 Nov 2026, 23:46:46 UTC
Received 1 Nov 2026, 0:16:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614701
Run time 29 min 22 sec
CPU time 25 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,214.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.02 MB
Peak swap size 6.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:48:18 (87584): wrapper (7.9.26016): starting
16:48:18 (87584): 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
16:48:19 (87584): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:48:19 (87584): 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
17:16:17 (87584): C:/Windows/system32/cmd.exe exited; CPU time 1559.640625
17:16:17 (87584): 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: 54550531 bytes.
Dumping objects ->
{3835209} normal block at 0x000002A2F7C6E490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000002A2F7C6E0A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002A2F5EF5290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x000002A2F5EF51B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002A2F5EF50D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x000002A2F7CB51B0, 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) : {3835121} normal block at 0x000002A2F5EEDDC0, 8 bytes long.
 Data: <  &#236;&#245;&#162;   > 00 00 EC F5 A2 02 00 00 
{3833965} normal block at 0x000002A2F5EED8C0, 8 bytes long.
 Data: < I&#239;&#245;&#162;   > 20 49 EF F5 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A2F5EF1620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A2F5EE6460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002A2F5EF6990, 16 bytes long.
 Data: <Xo&#239;&#245;&#162;           > 58 6F EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A2F5EF68A0, 16 bytes long.
 Data: <0o&#239;&#245;&#162;           > 30 6F EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A2F5EF0230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002A2F5EF6030, 16 bytes long.
 Data: < o&#239;&#245;&#162;           > 08 6F EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A2F5EF61C0, 16 bytes long.
 Data: <&#224;n&#239;&#245;&#162;           > E0 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2F5EF5EF0, 16 bytes long.
 Data: <&#184;n&#239;&#245;&#162;           > B8 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A2F5EF68F0, 16 bytes long.
 Data: < n&#239;&#245;&#162;           > 90 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2F5EF5140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002A2F5EF5EA0, 16 bytes long.
 Data: <&#216;&#241;&#238;&#245;&#162;           > D8 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2F5EF0110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002A2F5EF6120, 16 bytes long.
 Data: <&#176;&#241;&#238;&#245;&#162;           > B0 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2F5EF6260, 16 bytes long.
 Data: < &#241;&#238;&#245;&#162;           > 88 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2F5EF6580, 16 bytes long.
 Data: <`&#241;&#238;&#245;&#162;           > 60 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2F5EF63A0, 16 bytes long.
 Data: <8&#241;&#238;&#245;&#162;           > 38 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2F5EF6A80, 16 bytes long.
 Data: < &#241;&#238;&#245;&#162;           > 10 F1 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2F5EF65D0, 16 bytes long.
 Data: <&#232;&#240;&#238;&#245;&#162;           > E8 F0 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2F5EF0410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002A2F5EF6170, 16 bytes long.
 Data: <&#192;&#240;&#238;&#245;&#162;           > C0 F0 EE F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2F5EEF0C0, 320 bytes long.
 Data: <pa&#239;&#245;&#162;     &#239;&#245;&#162;   > 70 61 EF F5 A2 02 00 00 10 04 EF F5 A2 02 00 00 
{278} normal block at 0x000002A2F5EF60D0, 16 bytes long.
 Data: <pn&#239;&#245;&#162;           > 70 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2F5EF6080, 16 bytes long.
 Data: <Hn&#239;&#245;&#162;           > 48 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2F5EEFB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002A2F5EF69E0, 16 bytes long.
 Data: < n&#239;&#245;&#162;           > 20 6E EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2F5EEF810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002A2F5EF6620, 16 bytes long.
 Data: <hm&#239;&#245;&#162;           > 68 6D EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2F5EF63F0, 16 bytes long.
 Data: <@m&#239;&#245;&#162;           > 40 6D EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2F5EF5E00, 16 bytes long.
 Data: < m&#239;&#245;&#162;           > 18 6D EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2F5EF6210, 16 bytes long.
 Data: <&#240;l&#239;&#245;&#162;           > F0 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A2F5EF6A30, 16 bytes long.
 Data: <&#200;l&#239;&#245;&#162;           > C8 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2F5EF6350, 16 bytes long.
 Data: <&#160;l&#239;&#245;&#162;           > A0 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2F5EF5F90, 16 bytes long.
 Data: <&#192;T&#239;&#245;&#162;           > C0 54 EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2F5EF54C0, 40 bytes long.
 Data: < _&#239;&#245;&#162;   &#176;Q&#203;&#247;&#162;   > 90 5F EF F5 A2 02 00 00 B0 51 CB F7 A2 02 00 00 
{264} normal block at 0x000002A2F5EF6B20, 16 bytes long.
 Data: < l&#239;&#245;&#162;           > 80 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2F5EF6300, 16 bytes long.
 Data: <Xl&#239;&#245;&#162;           > 58 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2F5EF03B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002A2F5EF6AD0, 16 bytes long.
 Data: <0l&#239;&#245;&#162;           > 30 6C EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2F5EF6C30, 992 bytes long.
 Data: <&#208;j&#239;&#245;&#162;   &#176; &#239;&#245;&#162;   > D0 6A EF F5 A2 02 00 00 B0 03 EF F5 A2 02 00 00 
{96} normal block at 0x000002A2F5EF0050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002A2F5EEDD20, 16 bytes long.
 Data: <&#224;S&#239;&#245;&#162;           > E0 53 EF F5 A2 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002A2F5EF53E0, 40 bytes long.
 Data: < &#221;&#238;&#245;&#162;   P &#239;&#245;&#162;   > 20 DD EE F5 A2 02 00 00 50 00 EF F5 A2 02 00 00 
{73} normal block at 0x000002A2F5EEDBE0, 16 bytes long.
 Data: < &#234;9x&#246;           > 80 EA 39 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A2F5EEE180, 16 bytes long.
 Data: <@&#233;9x&#246;           > 40 E9 39 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A2F5EED9B0, 16 bytes long.
 Data: <&#248;W6x&#246;           > F8 57 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A2F5EEE2C0, 16 bytes long.
 Data: <&#216;W6x&#246;           > D8 57 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A2F5EEE220, 16 bytes long.
 Data: <P 6x&#246;           > 50 04 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2F5EEDFF0, 16 bytes long.
 Data: <0 6x&#246;           > 30 04 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2F5EEDB40, 16 bytes long.
 Data: <&#224; 6x&#246;           > E0 02 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2F5EEE3B0, 16 bytes long.
 Data: <  6x&#246;           > 10 04 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A2F5EED870, 16 bytes long.
 Data: <p 6x&#246;           > 70 04 36 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2F5EED820, 16 bytes long.
 Data: < &#192;4x&#246;           > 18 C0 34 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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