Task 38687818

Name test_246-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6729_0
Workunit 31629195
Created 28 Oct 2026, 9:58:29 UTC
Sent 28 Oct 2026, 9:58:33 UTC
Report deadline 2 Nov 2026, 9:58:33 UTC
Received 28 Oct 2026, 10:13:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626084
Run time 13 min 27 sec
CPU time 11 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.75 MB
Peak swap size 13.15 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:59:25 (17032): wrapper (7.9.26016): starting
10:59:25 (17032): 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
10:59:26 (17032): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:26 (17032): 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\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 'C:\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
11:12:19 (17032): C:/Windows/system32/cmd.exe exited; CPU time 707.187500
11:12:19 (17032): 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: 10667085 bytes.
Dumping objects ->
{3835237} normal block at 0x0000022E0310DF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022E0310E140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000022E0310DAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x0000022E0310D810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000022E014E4AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x0000022E03155680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000022E0316F440, 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) : {3835148} normal block at 0x0000022E014DE170, 8 bytes long.
 Data: <  H .   > 00 00 48 01 2E 02 00 00 
{3834544} normal block at 0x0000022E0316F230, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022E014DD950, 8 bytes long.
 Data: <&#208;&#228;[ .   > D0 E4 5B 01 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022E014E1120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022E014D6360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022E014E6350, 16 bytes long.
 Data: < jN .           > 08 6A 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022E014E5A40, 16 bytes long.
 Data: <&#224;iN .           > E0 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022E014DF670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022E014E5EA0, 16 bytes long.
 Data: <&#184;iN .           > B8 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022E014E63F0, 16 bytes long.
 Data: < iN .           > 90 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E014E5B30, 16 bytes long.
 Data: <hiN .           > 68 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022E014E5E50, 16 bytes long.
 Data: <@iN .           > 40 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022E014E4C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022E014E6300, 16 bytes long.
 Data: <&#184;UN .           > B8 55 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E014DF250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022E014E59F0, 16 bytes long.
 Data: < UN .           > 90 55 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022E014E5DB0, 16 bytes long.
 Data: <hUN .           > 68 55 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022E014E5770, 16 bytes long.
 Data: <@UN .           > 40 55 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022E014E5F40, 16 bytes long.
 Data: < UN .           > 18 55 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022E014E5D10, 16 bytes long.
 Data: <&#240;TN .           > F0 54 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E014E6210, 16 bytes long.
 Data: <&#200;TN .           > C8 54 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E014DF9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022E014E6490, 16 bytes long.
 Data: <&#160;TN .           > A0 54 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E014E54A0, 320 bytes long.
 Data: < dN .   &#208;&#249;M .   > 90 64 4E 01 2E 02 00 00 D0 F9 4D 01 2E 02 00 00 
{277} normal block at 0x0000022E014E6620, 16 bytes long.
 Data: < iN .           > 20 69 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022E014E5E00, 16 bytes long.
 Data: <&#248;hN .           > F8 68 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022E014DF190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022E014E5C70, 16 bytes long.
 Data: <&#208;hN .           > D0 68 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022E014DEE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022E014E5CC0, 16 bytes long.
 Data: < hN .           > 18 68 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022E014E59A0, 16 bytes long.
 Data: <&#240;gN .           > F0 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022E014E58B0, 16 bytes long.
 Data: <&#200;gN .           > C8 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022E014E65D0, 16 bytes long.
 Data: <&#160;gN .           > A0 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022E014E5950, 16 bytes long.
 Data: <xgN .           > 78 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E014E5D60, 16 bytes long.
 Data: <PgN .           > 50 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E014E60D0, 16 bytes long.
 Data: <&#240;KN .           > F0 4B 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E014E4BF0, 40 bytes long.
 Data: <&#208;`N .    V  .   > D0 60 4E 01 2E 02 00 00 80 56 15 03 2E 02 00 00 
{263} normal block at 0x0000022E014E5720, 16 bytes long.
 Data: <0gN .           > 30 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022E014E6260, 16 bytes long.
 Data: < gN .           > 08 67 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E014DF0D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022E014E6580, 16 bytes long.
 Data: <&#224;fN .           > E0 66 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022E014E66E0, 992 bytes long.
 Data: < eN .   &#208;&#240;M .   > 80 65 4E 01 2E 02 00 00 D0 F0 4D 01 2E 02 00 00 
{95} normal block at 0x0000022E014DF790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022E014DDDB0, 16 bytes long.
 Data: <PIN .           > 50 49 4E 01 2E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022E014E4950, 40 bytes long.
 Data: <&#176;&#221;M .    &#247;M .   > B0 DD 4D 01 2E 02 00 00 90 F7 4D 01 2E 02 00 00 
{72} normal block at 0x0000022E014DDE00, 16 bytes long.
 Data: < &#234;&#201;{&#247;           > 80 EA C9 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022E014DD770, 16 bytes long.
 Data: <@&#233;&#201;{&#247;           > 40 E9 C9 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022E014DDF40, 16 bytes long.
 Data: <&#248;W&#198;{&#247;           > F8 57 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022E014DD400, 16 bytes long.
 Data: <&#216;W&#198;{&#247;           > D8 57 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022E014DD3B0, 16 bytes long.
 Data: <P &#198;{&#247;           > 50 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E014DD680, 16 bytes long.
 Data: <0 &#198;{&#247;           > 30 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E014DD7C0, 16 bytes long.
 Data: <&#224; &#198;{&#247;           > E0 02 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E014DDEA0, 16 bytes long.
 Data: <  &#198;{&#247;           > 10 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E014DE120, 16 bytes long.
 Data: <p &#198;{&#247;           > 70 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E014DDD60, 16 bytes long.
 Data: < &#192;&#196;{&#247;           > 18 C0 C4 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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