Task 38649418

Name test_573-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8392_0
Workunit 31594068
Created 23 Oct 2026, 21:17:26 UTC
Sent 23 Oct 2026, 21:54:27 UTC
Report deadline 28 Oct 2026, 21:54:27 UTC
Received 23 Oct 2026, 22:54:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643112
Run time 52 min 37 sec
CPU time 49 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.20 MB
Peak swap size 14.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:02:10 (6436): wrapper (7.9.26016): starting
01:02:10 (6436): 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
01:02:13 (6436): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:02:13 (6436): 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\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\BOINC\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
01:53:26 (6436): C:/Windows/system32/cmd.exe exited; CPU time 2969.687500
01:53:26 (6436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 68185001 bytes.
Dumping objects ->
{3835274} normal block at 0x00000253B83D08B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000253B83D14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x00000253B83D0AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835241} normal block at 0x00000253B83D0F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000253B83D12C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835199} normal block at 0x00000253B847CFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835186} normal block at 0x00000253B66B8390, 8 bytes long.
 Data: <   &#184;S   > 00 00 10 B8 53 02 00 00 
{3833971} normal block at 0x00000253B66B7C10, 8 bytes long.
 Data: <`=q&#182;S   > 60 3D 71 B6 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000253B66C2690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000253B66AD530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000253B66C3B80, 16 bytes long.
 Data: <&#200;Ll&#182;S           > C8 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000253B66C3680, 16 bytes long.
 Data: <&#160;Ll&#182;S           > A0 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000253B66BCE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000253B66C4530, 16 bytes long.
 Data: <xLl&#182;S           > 78 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000253B66C4350, 16 bytes long.
 Data: <PLl&#182;S           > 50 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000253B66C3EA0, 16 bytes long.
 Data: <(Ll&#182;S           > 28 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000253B66C3E50, 16 bytes long.
 Data: < Ll&#182;S           > 00 4C 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000253B66BD380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000253B66C4300, 16 bytes long.
 Data: <(&#199;j&#182;S           > 28 C7 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253B66BC6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000253B66C4170, 16 bytes long.
 Data: < &#199;j&#182;S           > 00 C7 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253B66C3B30, 16 bytes long.
 Data: <&#216;&#198;j&#182;S           > D8 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000253B66C3E00, 16 bytes long.
 Data: <&#176;&#198;j&#182;S           > B0 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000253B66C3860, 16 bytes long.
 Data: < &#198;j&#182;S           > 88 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253B66C3A90, 16 bytes long.
 Data: <`&#198;j&#182;S           > 60 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253B66C3EF0, 16 bytes long.
 Data: <8&#198;j&#182;S           > 38 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000253B66BC580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000253B66C44E0, 16 bytes long.
 Data: < &#198;j&#182;S           > 10 C6 6A B6 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253B66AC610, 320 bytes long.
 Data: <&#224;Dl&#182;S   &#128;&#197;k&#182;S   > E0 44 6C B6 53 02 00 00 80 C5 6B B6 53 02 00 00 
{281} normal block at 0x00000253B66C4030, 16 bytes long.
 Data: <&#224;Kl&#182;S           > E0 4B 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253B66C3AE0, 16 bytes long.
 Data: <&#184;Kl&#182;S           > B8 4B 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253B66BCCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000253B66C4260, 16 bytes long.
 Data: <&#144;Kl&#182;S           > 90 4B 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000253B66BCC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000253B66C3A40, 16 bytes long.
 Data: <&#216;Jl&#182;S           > D8 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000253B66C3D60, 16 bytes long.
 Data: <&#176;Jl&#182;S           > B0 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000253B66C43A0, 16 bytes long.
 Data: < Jl&#182;S           > 88 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000253B66C3D10, 16 bytes long.
 Data: <`Jl&#182;S           > 60 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253B66C4120, 16 bytes long.
 Data: <8Jl&#182;S           > 38 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000253B66C41C0, 16 bytes long.
 Data: < Jl&#182;S           > 10 4A 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253B66C38B0, 16 bytes long.
 Data: <p&#215;k&#182;S           > 70 D7 6B B6 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000253B66BD770, 40 bytes long.
 Data: <&#176;8l&#182;S   &#208;&#207;G&#184;S   > B0 38 6C B6 53 02 00 00 D0 CF 47 B8 53 02 00 00 
{267} normal block at 0x00000253B66C4440, 16 bytes long.
 Data: <&#240;Il&#182;S           > F0 49 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000253B66C3F40, 16 bytes long.
 Data: <&#200;Il&#182;S           > C8 49 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253B66BCD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000253B66C39A0, 16 bytes long.
 Data: <&#160;Il&#182;S           > A0 49 6C B6 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253B66C49A0, 992 bytes long.
 Data: <&#160;9l&#182;S   `&#205;k&#182;S   > A0 39 6C B6 53 02 00 00 60 CD 6B B6 53 02 00 00 
{99} normal block at 0x00000253B66BC520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000253B66B76C0, 16 bytes long.
 Data: < &#214;k&#182;S           > 20 D6 6B B6 53 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000253B66BD620, 40 bytes long.
 Data: <&#192;vk&#182;S    &#197;k&#182;S   > C0 76 6B B6 53 02 00 00 20 C5 6B B6 53 02 00 00 
{76} normal block at 0x00000253B66B7B20, 16 bytes long.
 Data: <&#128;&#234;&#197;&#227;&#246;           > 80 EA C5 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000253B66B80C0, 16 bytes long.
 Data: <@&#233;&#197;&#227;&#246;           > 40 E9 C5 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000253B66B7990, 16 bytes long.
 Data: <&#248;W&#194;&#227;&#246;           > F8 57 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000253B66B7A30, 16 bytes long.
 Data: <&#216;W&#194;&#227;&#246;           > D8 57 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000253B66B78A0, 16 bytes long.
 Data: <P &#194;&#227;&#246;           > 50 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000253B66B7BC0, 16 bytes long.
 Data: <0 &#194;&#227;&#246;           > 30 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000253B66B8200, 16 bytes long.
 Data: <&#224; &#194;&#227;&#246;           > E0 02 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000253B66B8110, 16 bytes long.
 Data: <  &#194;&#227;&#246;           > 10 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000253B66B7D50, 16 bytes long.
 Data: <p &#194;&#227;&#246;           > 70 04 C2 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000253B66B7670, 16 bytes long.
 Data: < &#192;&#192;&#227;&#246;           > 18 C0 C0 E3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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