Task 38675825

Name test_465-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND8796_0
Workunit 31617773
Created 26 Oct 2026, 9:24:42 UTC
Sent 26 Oct 2026, 9:24:49 UTC
Report deadline 31 Oct 2026, 9:24:49 UTC
Received 26 Oct 2026, 10:34:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 42 sec
CPU time 30 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.67 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:58:51 (6244): wrapper (7.9.26016): starting
11:58:51 (6244): 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
11:58:53 (6244): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:58:53 (6244): 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 'G:\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 'G:\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
12:31:53 (6244): C:/Windows/system32/cmd.exe exited; CPU time 1825.656250
12:31:53 (6244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23414055 bytes.
Dumping objects ->
{3835451} normal block at 0x000001B3BB505F10, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001B3BB505500, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001B3BB5061B0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001B3BB505EA0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001B3BB5059D0, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001B3BD0633D0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001B3BD0C1390, 160 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) : {3835362} normal block at 0x000001B3BB4D6410, 8 bytes long.
 Data: <  K&#187;&#179;   > 00 00 4B BB B3 01 00 00 
{3834641} normal block at 0x000001B3BD0C12B0, 160 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 0x000001B3BB4D7040, 8 bytes long.
 Data: <@  &#189;&#179;   > 40 16 0F BD B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B3BB4DFD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B3BB4C5AE0, 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 0x000001B3BB4E0CA0, 16 bytes long.
 Data: <X2N&#187;&#179;           > 58 32 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3BB4E0CF0, 16 bytes long.
 Data: <02N&#187;&#179;           > 30 32 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B3BB4DCAA0, 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 0x000001B3BB4E18D0, 16 bytes long.
 Data: < 2N&#187;&#179;           > 08 32 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B3BB4E0F70, 16 bytes long.
 Data: <&#224;1N&#187;&#179;           > E0 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B3BB4E0F20, 16 bytes long.
 Data: <&#184;1N&#187;&#179;           > B8 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B3BB4E0B60, 16 bytes long.
 Data: < 1N&#187;&#179;           > 90 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B3BB4DB250, 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 0x000001B3BB4E1A60, 16 bytes long.
 Data: <xZL&#187;&#179;           > 78 5A 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3BB4DC3E0, 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 0x000001B3BB4E1510, 16 bytes long.
 Data: <PZL&#187;&#179;           > 50 5A 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B3BB4E19C0, 16 bytes long.
 Data: <(ZL&#187;&#179;           > 28 5A 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B3BB4E1A10, 16 bytes long.
 Data: < ZL&#187;&#179;           > 00 5A 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B3BB4E1970, 16 bytes long.
 Data: <&#216;YL&#187;&#179;           > D8 59 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B3BB4E1790, 16 bytes long.
 Data: <&#176;YL&#187;&#179;           > B0 59 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3BB4E0E80, 16 bytes long.
 Data: < YL&#187;&#179;           > 88 59 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B3BB4DC4A0, 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 0x000001B3BB4E10B0, 16 bytes long.
 Data: <`YL&#187;&#179;           > 60 59 4C BB B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B3BB4C5960, 320 bytes long.
 Data: <&#176; N&#187;&#179;   &#160;&#196;M&#187;&#179;   > B0 10 4E BB B3 01 00 00 A0 C4 4D BB B3 01 00 00 
{268} normal block at 0x000001B3BB4E16F0, 16 bytes long.
 Data: <p1N&#187;&#179;           > 70 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B3BB4E14C0, 16 bytes long.
 Data: <H1N&#187;&#179;           > 48 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B3BB4DCA40, 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 0x000001B3BB4E1010, 16 bytes long.
 Data: < 1N&#187;&#179;           > 20 31 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B3BB4DC1A0, 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 0x000001B3BB4E11A0, 16 bytes long.
 Data: <h0N&#187;&#179;           > 68 30 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B3BB4E1380, 16 bytes long.
 Data: <@0N&#187;&#179;           > 40 30 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B3BB4E1920, 16 bytes long.
 Data: < 0N&#187;&#179;           > 18 30 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B3BB4E0E30, 16 bytes long.
 Data: <&#240;/N&#187;&#179;           > F0 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B3BB4E13D0, 16 bytes long.
 Data: <&#200;/N&#187;&#179;           > C8 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B3BB4E1240, 16 bytes long.
 Data: <&#160;/N&#187;&#179;           > A0 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B3BB4E0C50, 16 bytes long.
 Data: <p&#177;M&#187;&#179;           > 70 B1 4D BB B3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B3BB4DB170, 40 bytes long.
 Data: <P N&#187;&#179;   &#208;3 &#189;&#179;   > 50 0C 4E BB B3 01 00 00 D0 33 06 BD B3 01 00 00 
{254} normal block at 0x000001B3BB4E0ED0, 16 bytes long.
 Data: < /N&#187;&#179;           > 80 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B3BB4E16A0, 16 bytes long.
 Data: <X/N&#187;&#179;           > 58 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B3BB4DC380, 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 0x000001B3BB4E1830, 16 bytes long.
 Data: <0/N&#187;&#179;           > 30 2F 4E BB B3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B3BB4E2F30, 992 bytes long.
 Data: <0 N&#187;&#179;    &#195;M&#187;&#179;   > 30 18 4E BB B3 01 00 00 80 C3 4D BB B3 01 00 00 
{86} normal block at 0x000001B3BB4DC980, 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 0x000001B3BB4D6CD0, 16 bytes long.
 Data: < &#177;M&#187;&#179;           > 00 B1 4D BB B3 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B3BB4DB100, 40 bytes long.
 Data: <&#208;lM&#187;&#179;    &#201;M&#187;&#179;   > D0 6C 4D BB B3 01 00 00 80 C9 4D BB B3 01 00 00 
{63} normal block at 0x000001B3BB4D68C0, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B3BB4D66E0, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B3BB4D6EB0, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B3BB4D6870, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B3BB4D6D20, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B3BB4D6A00, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B3BB4D6FF0, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B3BB4D6F50, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B3BB4D6370, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B3BB4D6AA0, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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