Task 38687488

Name test_541-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8000_0
Workunit 31628875
Created 28 Oct 2026, 8:05:11 UTC
Sent 28 Oct 2026, 8:05:15 UTC
Report deadline 2 Nov 2026, 8:05:15 UTC
Received 28 Oct 2026, 8:45:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 26 min 19 sec
CPU time 24 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,795.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.35 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:18:12 (10352): wrapper (7.9.26016): starting
09:18:12 (10352): 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
09:18:13 (10352): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:18:13 (10352): 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\66\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\66\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
09:43:42 (10352): C:/Windows/system32/cmd.exe exited; CPU time 1475.859375
09:43:42 (10352): 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: 28893279 bytes.
Dumping objects ->
{3835524} normal block at 0x000001F26EDBD930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001F26EDBD9A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001F26D0353A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000001F26D034F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001F26D035020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000001F26EE099B0, 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) : {3835436} normal block at 0x000001F26D02E250, 8 bytes long.
 Data: <  Tm&#242;   > 00 00 54 6D F2 01 00 00 
{3833967} normal block at 0x000001F26D02DA80, 8 bytes long.
 Data: <0H m&#242;   > 30 48 03 6D F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F26D031F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F26D026F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F26D036690, 16 bytes long.
 Data: <&#184;m m&#242;           > B8 6D 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F26D036410, 16 bytes long.
 Data: < m m&#242;           > 90 6D 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F26D02F340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F26D035D80, 16 bytes long.
 Data: <hm m&#242;           > 68 6D 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F26D036870, 16 bytes long.
 Data: <@m m&#242;           > 40 6D 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F26D036140, 16 bytes long.
 Data: < m m&#242;           > 18 6D 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F26D035BA0, 16 bytes long.
 Data: <&#240;l m&#242;           > F0 6C 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F26D034D80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F26D0360F0, 16 bytes long.
 Data: <H&#241; m&#242;           > 48 F1 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F26D02FD60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F26D036640, 16 bytes long.
 Data: < &#241; m&#242;           > 20 F1 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F26D0360A0, 16 bytes long.
 Data: <&#248;&#240; m&#242;           > F8 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F26D036460, 16 bytes long.
 Data: <&#208;&#240; m&#242;           > D0 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F26D036550, 16 bytes long.
 Data: <&#168;&#240; m&#242;           > A8 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F26D036500, 16 bytes long.
 Data: < &#240; m&#242;           > 80 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F26D035B00, 16 bytes long.
 Data: <X&#240; m&#242;           > 58 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F26D02F2E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F26D035BF0, 16 bytes long.
 Data: <0&#240; m&#242;           > 30 F0 02 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F26D02F030, 320 bytes long.
 Data: <&#240;[ m&#242;   &#224;&#242; m&#242;   > F0 5B 03 6D F2 01 00 00 E0 F2 02 6D F2 01 00 00 
{279} normal block at 0x000001F26D036780, 16 bytes long.
 Data: <&#208;l m&#242;           > D0 6C 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F26D035AB0, 16 bytes long.
 Data: <&#168;l m&#242;           > A8 6C 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F26D02FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F26D036230, 16 bytes long.
 Data: < l m&#242;           > 80 6C 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F26D030060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F26D035FB0, 16 bytes long.
 Data: <&#200;k m&#242;           > C8 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F26D0364B0, 16 bytes long.
 Data: <&#160;k m&#242;           > A0 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F26D0359C0, 16 bytes long.
 Data: <xk m&#242;           > 78 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F26D0362D0, 16 bytes long.
 Data: <Pk m&#242;           > 50 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F26D036320, 16 bytes long.
 Data: <(k m&#242;           > 28 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F26D035A60, 16 bytes long.
 Data: < k m&#242;           > 00 6B 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F26D0363C0, 16 bytes long.
 Data: <pQ m&#242;           > 70 51 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F26D035170, 40 bytes long.
 Data: <&#192;c m&#242;   &#176; &#224;n&#242;   > C0 63 03 6D F2 01 00 00 B0 99 E0 6E F2 01 00 00 
{265} normal block at 0x000001F26D036190, 16 bytes long.
 Data: <&#224;j m&#242;           > E0 6A 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F26D0365F0, 16 bytes long.
 Data: <&#184;j m&#242;           > B8 6A 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F26D02FB80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F26D0361E0, 16 bytes long.
 Data: < j m&#242;           > 90 6A 03 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F26D036A90, 992 bytes long.
 Data: <&#224;a m&#242;    &#251; m&#242;   > E0 61 03 6D F2 01 00 00 80 FB 02 6D F2 01 00 00 
{97} normal block at 0x000001F26D02F280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F26D02DCB0, 16 bytes long.
 Data: <&#160;&#223; m&#242;           > A0 DF 01 6D F2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F26D01DFA0, 40 bytes long.
 Data: <&#176;&#220; m&#242;    &#242; m&#242;   > B0 DC 02 6D F2 01 00 00 80 F2 02 6D F2 01 00 00 
{74} normal block at 0x000001F26D02DC10, 16 bytes long.
 Data: < &#234;&#188;&#242;&#246;           > 80 EA BC F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F26D02DA30, 16 bytes long.
 Data: <@&#233;&#188;&#242;&#246;           > 40 E9 BC F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F26D02DBC0, 16 bytes long.
 Data: <&#248;W&#185;&#242;&#246;           > F8 57 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F26D02DAD0, 16 bytes long.
 Data: <&#216;W&#185;&#242;&#246;           > D8 57 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F26D02DDF0, 16 bytes long.
 Data: <P &#185;&#242;&#246;           > 50 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F26D02E660, 16 bytes long.
 Data: <0 &#185;&#242;&#246;           > 30 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F26D02E3E0, 16 bytes long.
 Data: <&#224; &#185;&#242;&#246;           > E0 02 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F26D02DF30, 16 bytes long.
 Data: <  &#185;&#242;&#246;           > 10 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F26D02E570, 16 bytes long.
 Data: <p &#185;&#242;&#246;           > 70 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F26D02DE90, 16 bytes long.
 Data: < &#192;&#183;&#242;&#246;           > 18 C0 B7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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