Task 38666755

Name test_643-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND4966_0
Workunit 31609538
Created 25 Oct 2026, 4:38:17 UTC
Sent 25 Oct 2026, 4:58:54 UTC
Report deadline 30 Oct 2026, 4:58:54 UTC
Received 25 Oct 2026, 5:45:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625376
Run time 33 min 43 sec
CPU time 32 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.05 MB
Peak swap size 3.55 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:12:44 (14524): wrapper (7.9.26016): starting
13:12:44 (14524): 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
13:12:46 (14524): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:12:46 (14524): 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
13:45:31 (14524): C:/Windows/system32/cmd.exe exited; CPU time 1947.968750
13:45:31 (14524): 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: 25662963 bytes.
Dumping objects ->
{3835056} normal block at 0x000001F7EE5CAA90, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835045} normal block at 0x000001F7EE5CA8D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835034} normal block at 0x000001F7EE5CB190, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835023} normal block at 0x000001F7EE5CA710, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835012} normal block at 0x000001F7ECADB240, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3834981} normal block at 0x000001F7EE5FBEA0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3834970} normal block at 0x000001F7ECAD9C70, 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) : {3834967} normal block at 0x000001F7ECAD6FF0, 8 bytes long.
 Data: <  &#169;&#236;&#247;   > 00 00 A9 EC F7 01 00 00 
{3834466} normal block at 0x000001F7ECAD8840, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F7ECAD6460, 8 bytes long.
 Data: <  X&#238;&#247;   > 20 0D 58 EE F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F7ECAE2050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7ECADBFE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F7ECAE3E50, 16 bytes long.
 Data: < B&#174;&#236;&#247;           > 88 42 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7ECAE3D10, 16 bytes long.
 Data: <`B&#174;&#236;&#247;           > 60 42 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7ECADDA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F7ECAE36D0, 16 bytes long.
 Data: <8B&#174;&#236;&#247;           > 38 42 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7ECAE3270, 16 bytes long.
 Data: < B&#174;&#236;&#247;           > 10 42 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F7ECAE3130, 16 bytes long.
 Data: <&#232;A&#174;&#236;&#247;           > E8 41 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7ECAE3310, 16 bytes long.
 Data: <&#192;A&#174;&#236;&#247;           > C0 41 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7ECADB010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F7ECAE2FF0, 16 bytes long.
 Data: < &#173;&#172;&#236;&#247;           > 98 AD AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7ECADDD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F7ECAE3860, 16 bytes long.
 Data: <p&#173;&#172;&#236;&#247;           > 70 AD AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F7ECAE3040, 16 bytes long.
 Data: <H&#173;&#172;&#236;&#247;           > 48 AD AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F7ECAE37C0, 16 bytes long.
 Data: < &#173;&#172;&#236;&#247;           > 20 AD AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7ECAE3C70, 16 bytes long.
 Data: <&#248;&#172;&#172;&#236;&#247;           > F8 AC AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7ECAE35E0, 16 bytes long.
 Data: <&#208;&#172;&#172;&#236;&#247;           > D0 AC AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7ECAE3CC0, 16 bytes long.
 Data: <&#168;&#172;&#172;&#236;&#247;           > A8 AC AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7ECADDBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001F7ECAE33B0, 16 bytes long.
 Data: < &#172;&#172;&#236;&#247;           > 80 AC AC EC F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7ECACAC80, 320 bytes long.
 Data: <&#176;3&#174;&#236;&#247;   &#240;&#219;&#173;&#236;&#247;   > B0 33 AE EC F7 01 00 00 F0 DB AD EC F7 01 00 00 
{267} normal block at 0x000001F7ECAE3590, 16 bytes long.
 Data: <&#160;A&#174;&#236;&#247;           > A0 41 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F7ECAE3950, 16 bytes long.
 Data: <xA&#174;&#236;&#247;           > 78 41 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7ECADDD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F7ECAE3AE0, 16 bytes long.
 Data: <PA&#174;&#236;&#247;           > 50 41 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F7ECADD5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F7ECAE3900, 16 bytes long.
 Data: < @&#174;&#236;&#247;           > 98 40 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F7ECAE3E00, 16 bytes long.
 Data: <p@&#174;&#236;&#247;           > 70 40 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F7ECAE34A0, 16 bytes long.
 Data: <H@&#174;&#236;&#247;           > 48 40 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F7ECAE3090, 16 bytes long.
 Data: < @&#174;&#236;&#247;           > 20 40 AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F7ECAE3B30, 16 bytes long.
 Data: <&#248;?&#174;&#236;&#247;           > F8 3F AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F7ECAE3540, 16 bytes long.
 Data: <&#208;?&#174;&#236;&#247;           > D0 3F AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F7ECAE32C0, 16 bytes long.
 Data: <0&#175;&#173;&#236;&#247;           > 30 AF AD EC F7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F7ECADAF30, 40 bytes long.
 Data: <&#192;2&#174;&#236;&#247;   &#160;&#190;_&#238;&#247;   > C0 32 AE EC F7 01 00 00 A0 BE 5F EE F7 01 00 00 
{253} normal block at 0x000001F7ECAE3A40, 16 bytes long.
 Data: <&#176;?&#174;&#236;&#247;           > B0 3F AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F7ECAE2FA0, 16 bytes long.
 Data: < ?&#174;&#236;&#247;           > 88 3F AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F7ECADD8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F7ECAE3220, 16 bytes long.
 Data: <`?&#174;&#236;&#247;           > 60 3F AE EC F7 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F7ECAE3F60, 992 bytes long.
 Data: < 2&#174;&#236;&#247;   &#240;&#216;&#173;&#236;&#247;   > 20 32 AE EC F7 01 00 00 F0 D8 AD EC F7 01 00 00 
{85} normal block at 0x000001F7ECADDA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F7ECAD6320, 16 bytes long.
 Data: < &#179;&#173;&#236;&#247;           > 20 B3 AD EC F7 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F7ECADB320, 40 bytes long.
 Data: < c&#173;&#236;&#247;   p&#218;&#173;&#236;&#247;   > 20 63 AD EC F7 01 00 00 70 DA AD EC F7 01 00 00 
{62} normal block at 0x000001F7ECAD6B40, 16 bytes long.
 Data: < &#234;54&#247;           > 80 EA 35 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F7ECAD6690, 16 bytes long.
 Data: <@&#233;54&#247;           > 40 E9 35 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F7ECAD6410, 16 bytes long.
 Data: <&#248;W24&#247;           > F8 57 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F7ECAD70E0, 16 bytes long.
 Data: <&#216;W24&#247;           > D8 57 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F7ECAD6FA0, 16 bytes long.
 Data: <P 24&#247;           > 50 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F7ECAD68C0, 16 bytes long.
 Data: <0 24&#247;           > 30 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F7ECAD6AF0, 16 bytes long.
 Data: <&#224; 24&#247;           > E0 02 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F7ECAD63C0, 16 bytes long.
 Data: <  24&#247;           > 10 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F7ECAD6D70, 16 bytes long.
 Data: <p 24&#247;           > 70 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F7ECAD65F0, 16 bytes long.
 Data: < &#192;04&#247;           > 18 C0 30 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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