Task 38684964

Name test_678-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND2907_0
Workunit 31626462
Created 27 Oct 2026, 18:46:59 UTC
Sent 27 Oct 2026, 18:47:02 UTC
Report deadline 1 Nov 2026, 18:47:02 UTC
Received 28 Oct 2026, 1:41:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 47 min 15 sec
CPU time 1 hours 43 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.54 MB
Peak swap size 6.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:56:24 (16560): wrapper (7.9.26016): starting
19:56:25 (16560): 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
19:56:27 (16560): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:56:27 (16560): 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
21:40:57 (16560): C:/Windows/system32/cmd.exe exited; CPU time 6225.265625
21:40:57 (16560): 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: 77588233 bytes.
Dumping objects ->
{3835209} normal block at 0x00000267F2056D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000267F2056310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000267F20563F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x00000267F2056000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000267F2056620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x00000267F3BBB9C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x00000267F3C1DCF0, 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) : {3835120} normal block at 0x00000267F2025990, 8 bytes long.
 Data: <  &#252;&#241;g   > 00 00 FC F1 67 02 00 00 
{3834523} normal block at 0x00000267F3C1D4B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000267F2025800, 8 bytes long.
 Data: <`o&#193;&#243;g   > 60 6F C1 F3 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000267F2031C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000267F2015C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000267F2033470, 16 bytes long.
 Data: <X= &#242;g           > 58 3D 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000267F2032F20, 16 bytes long.
 Data: <0= &#242;g           > 30 3D 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000267F202BF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000267F2032AC0, 16 bytes long.
 Data: < = &#242;g           > 08 3D 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000267F2033600, 16 bytes long.
 Data: <&#224;< &#242;g           > E0 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000267F2032B60, 16 bytes long.
 Data: <&#184;< &#242;g           > B8 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000267F20331A0, 16 bytes long.
 Data: < < &#242;g           > 90 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000267F202A2C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000267F2033970, 16 bytes long.
 Data: <X&#178; &#242;g           > 58 B2 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000267F202B5A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000267F2033420, 16 bytes long.
 Data: <0&#178; &#242;g           > 30 B2 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000267F2032ED0, 16 bytes long.
 Data: < &#178; &#242;g           > 08 B2 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000267F2033060, 16 bytes long.
 Data: <&#224;&#177; &#242;g           > E0 B1 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000267F2033920, 16 bytes long.
 Data: <&#184;&#177; &#242;g           > B8 B1 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000267F2032E80, 16 bytes long.
 Data: < &#177; &#242;g           > 90 B1 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000267F2032DE0, 16 bytes long.
 Data: <h&#177; &#242;g           > 68 B1 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000267F202BCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000267F2033330, 16 bytes long.
 Data: <@&#177; &#242;g           > 40 B1 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000267F202B140, 320 bytes long.
 Data: <03 &#242;g   &#192;&#188; &#242;g   > 30 33 03 F2 67 02 00 00 C0 BC 02 F2 67 02 00 00 
{268} normal block at 0x00000267F2033290, 16 bytes long.
 Data: <p< &#242;g           > 70 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000267F2032CA0, 16 bytes long.
 Data: <H< &#242;g           > 48 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000267F202BAE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000267F2032FC0, 16 bytes long.
 Data: < < &#242;g           > 20 3C 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000267F202B840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000267F20338D0, 16 bytes long.
 Data: <h; &#242;g           > 68 3B 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000267F20332E0, 16 bytes long.
 Data: <@; &#242;g           > 40 3B 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000267F2033740, 16 bytes long.
 Data: < ; &#242;g           > 18 3B 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000267F2032E30, 16 bytes long.
 Data: <&#240;: &#242;g           > F0 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000267F2032D90, 16 bytes long.
 Data: <&#200;: &#242;g           > C8 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000267F2032BB0, 16 bytes long.
 Data: <&#160;: &#242;g           > A0 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000267F2033010, 16 bytes long.
 Data: <&#160;&#163; &#242;g           > A0 A3 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000267F202A3A0, 40 bytes long.
 Data: < 0 &#242;g   &#192;&#185;&#187;&#243;g   > 10 30 03 F2 67 02 00 00 C0 B9 BB F3 67 02 00 00 
{254} normal block at 0x00000267F2032D40, 16 bytes long.
 Data: < : &#242;g           > 80 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000267F20335B0, 16 bytes long.
 Data: <X: &#242;g           > 58 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000267F202BD20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000267F20331F0, 16 bytes long.
 Data: <0: &#242;g           > 30 3A 03 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000267F2033A30, 992 bytes long.
 Data: <&#240;1 &#242;g    &#189; &#242;g   > F0 31 03 F2 67 02 00 00 20 BD 02 F2 67 02 00 00 
{86} normal block at 0x00000267F202B4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000267F20261B0, 16 bytes long.
 Data: < &#167; &#242;g           > 20 A7 02 F2 67 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000267F202A720, 40 bytes long.
 Data: <&#176;a &#242;g   &#224;&#180; &#242;g   > B0 61 02 F2 67 02 00 00 E0 B4 02 F2 67 02 00 00 
{63} normal block at 0x00000267F2026250, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000267F2025760, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000267F20258F0, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000267F2026160, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000267F2025670, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000267F2025620, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000267F2025A30, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000267F2025C60, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000267F2025B20, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000267F20255D0, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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