Task 38684623

Name test_216-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6307_0
Workunit 31626131
Created 27 Oct 2026, 17:13:24 UTC
Sent 27 Oct 2026, 17:13:28 UTC
Report deadline 1 Nov 2026, 17:13:28 UTC
Received 27 Oct 2026, 19:01:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 46 min 45 sec
CPU time 1 hours 33 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.20 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:16:03 (28464): wrapper (7.9.26016): starting
13:16:03 (28464): 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
13:16:08 (28464): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:16:08 (28464): 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\BOINC2\slots\2\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\BOINC2\slots\2\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
15:01:09 (28464): C:/Windows/system32/cmd.exe exited; CPU time 5582.500000
15:01:09 (28464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 128439499 bytes.
Dumping objects ->
{3835347} normal block at 0x00000152E8F69DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x00000152E8F69B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x00000152E8F69FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x00000152E72ABBC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000152E72ABB50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x00000152E8F0C480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x00000152E8F6DA90, 102 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) : {3835258} normal block at 0x00000152E72A6D50, 8 bytes long.
 Data: <  &&#231;R   > 00 00 26 E7 52 01 00 00 
{3834590} normal block at 0x00000152E8F6D300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000152E72A7340, 8 bytes long.
 Data: <&#192; &#246;&#232;R   > C0 8D F6 E8 52 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000152E72B05C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000152E72A7B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000152E72B1920, 16 bytes long.
 Data: < <+&#231;R           > 08 3C 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000152E72B16F0, 16 bytes long.
 Data: <&#224;;+&#231;R           > E0 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000152E72AD9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000152E72B16A0, 16 bytes long.
 Data: <&#184;;+&#231;R           > B8 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000152E72B1650, 16 bytes long.
 Data: < ;+&#231;R           > 90 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000152E72B23C0, 16 bytes long.
 Data: <h;+&#231;R           > 68 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000152E72B2230, 16 bytes long.
 Data: <@;+&#231;R           > 40 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000152E72ABD80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000152E72B20F0, 16 bytes long.
 Data: < &#188;)&#231;R           > 88 BC 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000152E72AD6D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000152E72B1880, 16 bytes long.
 Data: <`&#188;)&#231;R           > 60 BC 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000152E72B20A0, 16 bytes long.
 Data: <8&#188;)&#231;R           > 38 BC 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000152E72B1740, 16 bytes long.
 Data: < &#188;)&#231;R           > 10 BC 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000152E72B1D80, 16 bytes long.
 Data: <&#232;&#187;)&#231;R           > E8 BB 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000152E72B2460, 16 bytes long.
 Data: <&#192;&#187;)&#231;R           > C0 BB 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000152E72B1970, 16 bytes long.
 Data: < &#187;)&#231;R           > 98 BB 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000152E72ADA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000152E72B1AB0, 16 bytes long.
 Data: <p&#187;)&#231;R           > 70 BB 29 E7 52 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000152E729BB70, 320 bytes long.
 Data: <&#176; +&#231;R    &#218;*&#231;R   > B0 1A 2B E7 52 01 00 00 90 DA 2A E7 52 01 00 00 
{270} normal block at 0x00000152E72B1830, 16 bytes long.
 Data: < ;+&#231;R           > 20 3B 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000152E72B2000, 16 bytes long.
 Data: <&#248;:+&#231;R           > F8 3A 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000152E72AD5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000152E72B1FB0, 16 bytes long.
 Data: <&#208;:+&#231;R           > D0 3A 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000152E72AD310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000152E72B2320, 16 bytes long.
 Data: < :+&#231;R           > 18 3A 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000152E72B1560, 16 bytes long.
 Data: <&#240;9+&#231;R           > F0 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000152E72B2190, 16 bytes long.
 Data: <&#200;9+&#231;R           > C8 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000152E72B1F10, 16 bytes long.
 Data: <&#160;9+&#231;R           > A0 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000152E72B19C0, 16 bytes long.
 Data: <x9+&#231;R           > 78 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000152E72B1EC0, 16 bytes long.
 Data: <P9+&#231;R           > 50 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000152E72B1E70, 16 bytes long.
 Data: <@&#184;*&#231;R           > 40 B8 2A E7 52 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000152E72AB840, 40 bytes long.
 Data: <p +&#231;R    &#196;&#240;&#232;R   > 70 1E 2B E7 52 01 00 00 80 C4 F0 E8 52 01 00 00 
{256} normal block at 0x00000152E72B1E20, 16 bytes long.
 Data: <09+&#231;R           > 30 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000152E72B1A60, 16 bytes long.
 Data: < 9+&#231;R           > 08 39 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000152E72ADCD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000152E72B2280, 16 bytes long.
 Data: <&#224;8+&#231;R           > E0 38 2B E7 52 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000152E72B38E0, 992 bytes long.
 Data: < "+&#231;R   &#208;&#220;*&#231;R   > 80 22 2B E7 52 01 00 00 D0 DC 2A E7 52 01 00 00 
{88} normal block at 0x00000152E72AD1F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000152E72A72F0, 16 bytes long.
 Data: <&#160;&#188;*&#231;R           > A0 BC 2A E7 52 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000152E72ABCA0, 40 bytes long.
 Data: <&#240;r*&#231;R   &#240;&#209;*&#231;R   > F0 72 2A E7 52 01 00 00 F0 D1 2A E7 52 01 00 00 
{65} normal block at 0x00000152E72A6710, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000152E72A6A30, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000152E72A7110, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000152E72A70C0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000152E72A6C60, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000152E72A68F0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000152E72A6EE0, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000152E72A6800, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000152E72A6C10, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000152E72A6BC0, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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