Task 38686168

Name test_794-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND6563_0
Workunit 31627607
Created 28 Oct 2026, 1:04:30 UTC
Sent 28 Oct 2026, 1:04:39 UTC
Report deadline 2 Nov 2026, 1:04:39 UTC
Received 28 Oct 2026, 3:38:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651581
Run time 2 hours 29 min 59 sec
CPU time 2 hours 15 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.96 MB
Peak swap size 5.22 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:09:58 (7192): wrapper (7.9.26016): starting
02:09:58 (7192): 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
02:10:00 (7192): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:10:00 (7192): 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
04:37:54 (7192): C:/Windows/system32/cmd.exe exited; CPU time 8105.437500
04:37:54 (7192): 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: 150210659 bytes.
Dumping objects ->
{3835364} normal block at 0x000001D07B167D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001D07B168120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001D07B168890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000001D07B168040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001D0792FE820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000001D079323B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001D07936C330, 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) : {3835275} normal block at 0x000001D0792C9800, 8 bytes long.
 Data: <  wy&#208;   > 00 00 77 79 D0 01 00 00 
{3834617} normal block at 0x000001D07936C280, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D0792C9620, 8 bytes long.
 Data: <&#192; &#252;z&#208;   > C0 08 FC 7A D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D07928D1F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D079286590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D0792FF9F0, 16 bytes long.
 Data: <&#168;&#238;/y&#208;           > A8 EE 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0792FF7C0, 16 bytes long.
 Data: < &#238;/y&#208;           > 80 EE 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0792C8790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D0792FF090, 16 bytes long.
 Data: <X&#238;/y&#208;           > 58 EE 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D0792FF900, 16 bytes long.
 Data: <0&#238;/y&#208;           > 30 EE 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0792FFA90, 16 bytes long.
 Data: < &#238;/y&#208;           > 08 EE 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D0792FF590, 16 bytes long.
 Data: <&#224;&#237;/y&#208;           > E0 ED 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D0792FE3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D0792FF180, 16 bytes long.
 Data: <xU,y&#208;           > 78 55 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D0792C86D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D0792FF770, 16 bytes long.
 Data: <PU,y&#208;           > 50 55 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D0792FFD60, 16 bytes long.
 Data: <(U,y&#208;           > 28 55 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0792FF1D0, 16 bytes long.
 Data: < U,y&#208;           > 00 55 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0792FF9A0, 16 bytes long.
 Data: <&#216;T,y&#208;           > D8 54 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0792FF950, 16 bytes long.
 Data: <&#176;T,y&#208;           > B0 54 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D0792FF2C0, 16 bytes long.
 Data: < T,y&#208;           > 88 54 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D0792C8610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D0792FF720, 16 bytes long.
 Data: <`T,y&#208;           > 60 54 2C 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D0792C5460, 320 bytes long.
 Data: < &#247;/y&#208;    &#134;,y&#208;   > 20 F7 2F 79 D0 01 00 00 10 86 2C 79 D0 01 00 00 
{274} normal block at 0x000001D0792FF630, 16 bytes long.
 Data: <&#192;&#237;/y&#208;           > C0 ED 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D0792FEFF0, 16 bytes long.
 Data: < &#237;/y&#208;           > 98 ED 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D0792C82B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D0792FF450, 16 bytes long.
 Data: <p&#237;/y&#208;           > 70 ED 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D0792C8250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D0792FF360, 16 bytes long.
 Data: <&#184;&#236;/y&#208;           > B8 EC 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D0792FFB80, 16 bytes long.
 Data: < &#236;/y&#208;           > 90 EC 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D0792FF540, 16 bytes long.
 Data: <h&#236;/y&#208;           > 68 EC 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D0792FFA40, 16 bytes long.
 Data: <@&#236;/y&#208;           > 40 EC 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D0792FFEF0, 16 bytes long.
 Data: < &#236;/y&#208;           > 18 EC 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D0792C98F0, 16 bytes long.
 Data: <&#240;&#235;/y&#208;           > F0 EB 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D0792C9850, 16 bytes long.
 Data: <@&#231;/y&#208;           > 40 E7 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D0792FE740, 40 bytes long.
 Data: <P ,y&#208;   p;2y&#208;   > 50 98 2C 79 D0 01 00 00 70 3B 32 79 D0 01 00 00 
{260} normal block at 0x000001D0792C9670, 16 bytes long.
 Data: <&#208;&#235;/y&#208;           > D0 EB 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D0792C9A80, 16 bytes long.
 Data: <&#168;&#235;/y&#208;           > A8 EB 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D0792C8130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D0792C95D0, 16 bytes long.
 Data: < &#235;/y&#208;           > 80 EB 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D0792FEB80, 992 bytes long.
 Data: <&#208;&#149;,y&#208;   0 ,y&#208;   > D0 95 2C 79 D0 01 00 00 30 81 2C 79 D0 01 00 00 
{92} normal block at 0x000001D0792C8370, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D0792C9D50, 16 bytes long.
 Data: < &#233;/y&#208;           > 00 E9 2F 79 D0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D0792FE900, 40 bytes long.
 Data: <P&#157;,y&#208;   p ,y&#208;   > 50 9D 2C 79 D0 01 00 00 70 83 2C 79 D0 01 00 00 
{69} normal block at 0x000001D0792C9300, 16 bytes long.
 Data: < &#234;&#172;n&#246;           > 80 EA AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D0792C9030, 16 bytes long.
 Data: <@&#233;&#172;n&#246;           > 40 E9 AC 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D0792C9440, 16 bytes long.
 Data: <&#248;W&#169;n&#246;           > F8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D0792C9170, 16 bytes long.
 Data: <&#216;W&#169;n&#246;           > D8 57 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D0792C9C60, 16 bytes long.
 Data: <P &#169;n&#246;           > 50 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D0792C8F40, 16 bytes long.
 Data: <0 &#169;n&#246;           > 30 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D0792C92B0, 16 bytes long.
 Data: <&#224; &#169;n&#246;           > E0 02 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D0792C8F90, 16 bytes long.
 Data: <  &#169;n&#246;           > 10 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D0792C8EF0, 16 bytes long.
 Data: <p &#169;n&#246;           > 70 04 A9 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D0792C9760, 16 bytes long.
 Data: < &#192;&#167;n&#246;           > 18 C0 A7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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