Task 38680133

Name test_590-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND1199_0
Workunit 31621872
Created 26 Oct 2026, 22:55:39 UTC
Sent 26 Oct 2026, 22:55:44 UTC
Report deadline 31 Oct 2026, 22:55:44 UTC
Received 27 Oct 2026, 0:05:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593343
Run time 1 hours 7 min 40 sec
CPU time 1 hours 2 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.63 MB
Peak swap size 5.24 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:59:08 (75684): wrapper (7.9.26016): starting
07:59:08 (75684): 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
07:59:10 (75684): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:59:10 (75684): 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 'E:\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 'E:\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
09:04:06 (75684): C:/Windows/system32/cmd.exe exited; CPU time 3772.453125
09:04:06 (75684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 88678677 bytes.
Dumping objects ->
{3835605} normal block at 0x00000163B69FD080, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x00000163B4B54D10, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x00000163B4B54A00, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835572} normal block at 0x00000163B4B54920, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x00000163B4B54840, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835530} normal block at 0x00000163B6A49AA0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x00000163B4BAC0A0, 135 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) : {3835516} normal block at 0x00000163B4B4F3F0, 8 bytes long.
 Data: <   &#180;c   > 00 00 EE B4 63 01 00 00 
{3834770} normal block at 0x00000163B4BABD60, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834037} normal block at 0x00000163B4B4E950, 8 bytes long.
 Data: <0 &#194;&#180;c   > 30 EA C2 B4 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000163B4B50090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000163B4B3EF50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000163B4B561C0, 16 bytes long.
 Data: <8g&#181;&#180;c           > 38 67 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000163B4B55A90, 16 bytes long.
 Data: < g&#181;&#180;c           > 10 67 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000163B4B53890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000163B4B55720, 16 bytes long.
 Data: < f&#181;&#180;c           > E8 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000163B4B55AE0, 16 bytes long.
 Data: <&#192;f&#181;&#180;c           > C0 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000163B4B56350, 16 bytes long.
 Data: < f&#181;&#180;c           > 98 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000163B4B55900, 16 bytes long.
 Data: <pf&#181;&#180;c           > 70 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000163B4B548B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000163B4B56080, 16 bytes long.
 Data: <  &#179;&#180;c           > 98 F6 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000163B4B53FB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000163B4B55EF0, 16 bytes long.
 Data: <p &#179;&#180;c           > 70 F6 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000163B4B55D60, 16 bytes long.
 Data: <H &#179;&#180;c           > 48 F6 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000163B4B56170, 16 bytes long.
 Data: <  &#179;&#180;c           > 20 F6 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000163B4B55CC0, 16 bytes long.
 Data: <  &#179;&#180;c           > F8 F5 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000163B4B55EA0, 16 bytes long.
 Data: <&#208; &#179;&#180;c           > D0 F5 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000163B4B55630, 16 bytes long.
 Data: <&#168; &#179;&#180;c           > A8 F5 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000163B4B53A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000163B4B562B0, 16 bytes long.
 Data: <  &#179;&#180;c           > 80 F5 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000163B4B3F580, 320 bytes long.
 Data: <&#176;b&#181;&#180;c   p:&#181;&#180;c   > B0 62 B5 B4 63 01 00 00 70 3A B5 B4 63 01 00 00 
{271} normal block at 0x00000163B4B559A0, 16 bytes long.
 Data: <Pf&#181;&#180;c           > 50 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000163B4B554F0, 16 bytes long.
 Data: <(f&#181;&#180;c           > 28 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000163B4B54670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000163B4B55B80, 16 bytes long.
 Data: < f&#181;&#180;c           > 00 66 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000163B4B53B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000163B4B560D0, 16 bytes long.
 Data: <He&#181;&#180;c           > 48 65 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000163B4B558B0, 16 bytes long.
 Data: < e&#181;&#180;c           > 20 65 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000163B4B556D0, 16 bytes long.
 Data: < d&#181;&#180;c           > F8 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000163B4B55C20, 16 bytes long.
 Data: <&#208;d&#181;&#180;c           > D0 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000163B4B55C70, 16 bytes long.
 Data: <&#168;d&#181;&#180;c           > A8 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000163B4B563A0, 16 bytes long.
 Data: < d&#181;&#180;c           > 80 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000163B4B55450, 16 bytes long.
 Data: < M&#181;&#180;c           > 80 4D B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000163B4B54D80, 40 bytes long.
 Data: <PT&#181;&#180;c     &#164;&#182;c   > 50 54 B5 B4 63 01 00 00 A0 9A A4 B6 63 01 00 00 
{257} normal block at 0x00000163B4B55B30, 16 bytes long.
 Data: <`d&#181;&#180;c           > 60 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000163B4B55860, 16 bytes long.
 Data: <8d&#181;&#180;c           > 38 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000163B4B53E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000163B4B56120, 16 bytes long.
 Data: < d&#181;&#180;c           > 10 64 B5 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000163B4B56410, 992 bytes long.
 Data: < a&#181;&#180;c   0>&#181;&#180;c   > 20 61 B5 B4 63 01 00 00 30 3E B5 B4 63 01 00 00 
{89} normal block at 0x00000163B4B53F50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000163B4B4EBD0, 16 bytes long.
 Data: <P&#195;&#179;&#180;c           > 50 C3 B3 B4 63 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000163B4B3C350, 40 bytes long.
 Data: <&#208; &#180;&#180;c   P?&#181;&#180;c   > D0 EB B4 B4 63 01 00 00 50 3F B5 B4 63 01 00 00 
{64} normal block at 0x00000163B4B4F6C0, 16 bytes long.
 Data: <   )            > 80 EA F1 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000163B4B4EE50, 16 bytes long.
 Data: <@  )            > 40 E9 F1 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000163B4B4F580, 16 bytes long.
 Data: < W )            > F8 57 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000163B4B4EA40, 16 bytes long.
 Data: <&#216;W )            > D8 57 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000163B4B4F3A0, 16 bytes long.
 Data: <P  )            > 50 04 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000163B4B4F530, 16 bytes long.
 Data: <0  )            > 30 04 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000163B4B4ED60, 16 bytes long.
 Data: <   )            > E0 02 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000163B4B4EAE0, 16 bytes long.
 Data: <   )            > 10 04 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000163B4B4EB80, 16 bytes long.
 Data: <p  )            > 70 04 EE 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000163B4B4EC70, 16 bytes long.
 Data: < &#192; )            > 18 C0 EC 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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