Task 38685246

Name test_453-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND3777_0
Workunit 31626723
Created 27 Oct 2026, 20:09:23 UTC
Sent 27 Oct 2026, 20:09:26 UTC
Report deadline 1 Nov 2026, 20:09:26 UTC
Received 28 Oct 2026, 1:42:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 36 min 57 sec
CPU time 1 hours 28 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.78 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:08:14 (7984): wrapper (7.9.26016): starting
01:08:14 (7984): 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
01:08:18 (7984): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:08:18 (7984): 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\14\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\14\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
02:41:14 (7984): C:/Windows/system32/cmd.exe exited; CPU time 5331.625000
02:41:14 (7984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 61938551 bytes.
Dumping objects ->
{3835132} normal block at 0x0000023F682D8C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000023F682D81B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x0000023F682D8DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x0000023F682D88B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x0000023F682D8610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x0000023F69EC7800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x0000023F6830DAD0, 145 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) : {3835043} normal block at 0x0000023F682A8B80, 8 bytes long.
 Data: <  &h?   > 00 00 26 68 3F 02 00 00 
{3834495} normal block at 0x0000023F6830DA00, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000023F682A82C0, 8 bytes long.
 Data: <&#176;D&#242;i?   > B0 44 F2 69 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023F682B3A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023F6829E810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023F682B4E80, 16 bytes long.
 Data: < _+h?           > 08 5F 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023F682B4E30, 16 bytes long.
 Data: <&#224;^+h?           > E0 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F682ACC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023F682B5600, 16 bytes long.
 Data: <&#184;^+h?           > B8 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F682B4D90, 16 bytes long.
 Data: < ^+h?           > 90 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F682B4B60, 16 bytes long.
 Data: <h^+h?           > 68 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F682B5330, 16 bytes long.
 Data: <@^+h?           > 40 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F682AE8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023F682B5150, 16 bytes long.
 Data: <&#200;&#225;*h?           > C8 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F682ACC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023F682B5060, 16 bytes long.
 Data: <&#160;&#225;*h?           > A0 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F682B4FC0, 16 bytes long.
 Data: <x&#225;*h?           > 78 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F682B4B10, 16 bytes long.
 Data: <P&#225;*h?           > 50 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F682B5510, 16 bytes long.
 Data: <(&#225;*h?           > 28 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023F682B58D0, 16 bytes long.
 Data: < &#225;*h?           > 00 E1 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F682B4D40, 16 bytes long.
 Data: <&#216;&#224;*h?           > D8 E0 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F682AD690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023F682B5830, 16 bytes long.
 Data: <&#176;&#224;*h?           > B0 E0 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F682AE0B0, 320 bytes long.
 Data: <0X+h?    &#214;*h?   > 30 58 2B 68 3F 02 00 00 90 D6 2A 68 3F 02 00 00 
{273} normal block at 0x0000023F682B4DE0, 16 bytes long.
 Data: < ^+h?           > 20 5E 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F682B4BB0, 16 bytes long.
 Data: <&#248;]+h?           > F8 5D 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023F682ACEB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023F682B4A70, 16 bytes long.
 Data: <&#208;]+h?           > D0 5D 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F682AD390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023F682B59C0, 16 bytes long.
 Data: < ]+h?           > 18 5D 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F682B52E0, 16 bytes long.
 Data: <&#240;\+h?           > F0 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F682B5290, 16 bytes long.
 Data: <&#200;\+h?           > C8 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F682B4C50, 16 bytes long.
 Data: <&#160;\+h?           > A0 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F682B5920, 16 bytes long.
 Data: <x\+h?           > 78 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F682B5740, 16 bytes long.
 Data: <P\+h?           > 50 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F682B4C00, 16 bytes long.
 Data: < &#235;*h?           > 00 EB 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F682AEB00, 40 bytes long.
 Data: < L+h?    x&#236;i?   > 00 4C 2B 68 3F 02 00 00 00 78 EC 69 3F 02 00 00 
{259} normal block at 0x0000023F682B4CA0, 16 bytes long.
 Data: <0\+h?           > 30 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023F682B4F20, 16 bytes long.
 Data: < \+h?           > 08 5C 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023F682AC910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023F682B5880, 16 bytes long.
 Data: <&#224;[+h?           > E0 5B 2B 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023F682B5BE0, 992 bytes long.
 Data: < X+h?    &#201;*h?   > 80 58 2B 68 3F 02 00 00 10 C9 2A 68 3F 02 00 00 
{91} normal block at 0x0000023F682AD510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023F682A8180, 16 bytes long.
 Data: <p&#235;*h?           > 70 EB 2A 68 3F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023F682AEB70, 40 bytes long.
 Data: <  *h?    &#213;*h?   > 80 81 2A 68 3F 02 00 00 10 D5 2A 68 3F 02 00 00 
{68} normal block at 0x0000023F682A8130, 16 bytes long.
 Data: < &#234;Jd&#247;           > 80 EA 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023F682A84A0, 16 bytes long.
 Data: <@&#233;Jd&#247;           > 40 E9 4A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023F682A8D10, 16 bytes long.
 Data: <&#248;WGd&#247;           > F8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F682A8770, 16 bytes long.
 Data: <&#216;WGd&#247;           > D8 57 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F682A8B30, 16 bytes long.
 Data: <P Gd&#247;           > 50 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F682A8AE0, 16 bytes long.
 Data: <0 Gd&#247;           > 30 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F682A85E0, 16 bytes long.
 Data: <&#224; Gd&#247;           > E0 02 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023F682A88B0, 16 bytes long.
 Data: <  Gd&#247;           > 10 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023F682A8720, 16 bytes long.
 Data: <p Gd&#247;           > 70 04 47 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023F682A8A40, 16 bytes long.
 Data: < &#192;Ed&#247;           > 18 C0 45 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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