Task 38687940

Name test_321-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND3331_0
Workunit 31629311
Created 28 Oct 2026, 10:39:53 UTC
Sent 28 Oct 2026, 10:39:58 UTC
Report deadline 2 Nov 2026, 10:39:58 UTC
Received 28 Oct 2026, 11:01:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 21 min 15 sec
CPU time 19 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,621.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.52 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>
05:40:52 (30472): wrapper (7.9.26016): starting
05:40:52 (30472): 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
05:40:53 (30472): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:40:53 (30472): 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\31\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\31\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
06:01:21 (30472): C:/Windows/system32/cmd.exe exited; CPU time 1178.312500
06:01:21 (30472): 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: 22338093 bytes.
Dumping objects ->
{3835311} normal block at 0x000001E243C3CD20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001E243C3D810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001E243C3CFC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001E241DF4810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001E241DF4DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001E243C86D50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001E243C9EE70, 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) : {3835222} normal block at 0x000001E241DF0C20, 8 bytes long.
 Data: <  1B&#226;   > 00 00 31 42 E2 01 00 00 
{3834575} normal block at 0x000001E243C9E9A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E241DF0860, 8 bytes long.
 Data: < C&#206;C&#226;   > 00 43 CE 43 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E241DE6C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E241DE76D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E241DF6200, 16 bytes long.
 Data: < V&#223;A&#226;           > 18 56 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E241DF65C0, 16 bytes long.
 Data: <&#240;U&#223;A&#226;           > F0 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E241DEFEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E241DF64D0, 16 bytes long.
 Data: <&#200;U&#223;A&#226;           > C8 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E241DF5C60, 16 bytes long.
 Data: <&#160;U&#223;A&#226;           > A0 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E241DF5850, 16 bytes long.
 Data: <xU&#223;A&#226;           > 78 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E241DF6020, 16 bytes long.
 Data: <PU&#223;A&#226;           > 50 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E241DF4C00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E241DF57B0, 16 bytes long.
 Data: <&#248;&#184;&#221;A&#226;           > F8 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E241DF0280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E241DF6480, 16 bytes long.
 Data: <&#208;&#184;&#221;A&#226;           > D0 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E241DF5E90, 16 bytes long.
 Data: <&#168;&#184;&#221;A&#226;           > A8 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E241DF5EE0, 16 bytes long.
 Data: < &#184;&#221;A&#226;           > 80 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E241DF5D50, 16 bytes long.
 Data: <X&#184;&#221;A&#226;           > 58 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E241DF6390, 16 bytes long.
 Data: <0&#184;&#221;A&#226;           > 30 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E241DF6570, 16 bytes long.
 Data: < &#184;&#221;A&#226;           > 08 B8 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E241DF0100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E241DF5D00, 16 bytes long.
 Data: <&#224;&#183;&#221;A&#226;           > E0 B7 DD 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E241DDB7E0, 320 bytes long.
 Data: < ]&#223;A&#226;     &#223;A&#226;   > 00 5D DF 41 E2 01 00 00 00 01 DF 41 E2 01 00 00 
{276} normal block at 0x000001E241DF5800, 16 bytes long.
 Data: <0U&#223;A&#226;           > 30 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E241DF58F0, 16 bytes long.
 Data: < U&#223;A&#226;           > 08 55 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E241DF0580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E241DF5F80, 16 bytes long.
 Data: <&#224;T&#223;A&#226;           > E0 54 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E241DF0640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E241DF62A0, 16 bytes long.
 Data: <(T&#223;A&#226;           > 28 54 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E241DF66B0, 16 bytes long.
 Data: < T&#223;A&#226;           > 00 54 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E241DF6520, 16 bytes long.
 Data: <&#216;S&#223;A&#226;           > D8 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E241DF6660, 16 bytes long.
 Data: <&#176;S&#223;A&#226;           > B0 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E241DF5DA0, 16 bytes long.
 Data: < S&#223;A&#226;           > 88 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E241DF13A0, 16 bytes long.
 Data: <`S&#223;A&#226;           > 60 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E241DF1350, 16 bytes long.
 Data: < K&#223;A&#226;           > 20 4B DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E241DF4B20, 40 bytes long.
 Data: <P &#223;A&#226;   Pm&#200;C&#226;   > 50 13 DF 41 E2 01 00 00 50 6D C8 43 E2 01 00 00 
{262} normal block at 0x000001E241DF1030, 16 bytes long.
 Data: <@S&#223;A&#226;           > 40 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E241DF0BD0, 16 bytes long.
 Data: < S&#223;A&#226;           > 18 53 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E241DF0220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E241DF09F0, 16 bytes long.
 Data: <&#240;R&#223;A&#226;           > F0 52 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E241DF52F0, 992 bytes long.
 Data: <&#240;	&#223;A&#226;     &#223;A&#226;   > F0 09 DF 41 E2 01 00 00 20 02 DF 41 E2 01 00 00 
{94} normal block at 0x000001E241DEFA40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E241DF0F90, 16 bytes long.
 Data: < H&#223;A&#226;           > 80 48 DF 41 E2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E241DF4880, 40 bytes long.
 Data: <  &#223;A&#226;   @&#250;&#222;A&#226;   > 90 0F DF 41 E2 01 00 00 40 FA DE 41 E2 01 00 00 
{71} normal block at 0x000001E241DF0AE0, 16 bytes long.
 Data: < &#234;A@&#247;           > 80 EA 41 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E241DF10D0, 16 bytes long.
 Data: <@&#233;A@&#247;           > 40 E9 41 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E241DF11C0, 16 bytes long.
 Data: <&#248;W>@&#247;           > F8 57 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E241DF0950, 16 bytes long.
 Data: <&#216;W>@&#247;           > D8 57 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E241DF1490, 16 bytes long.
 Data: <P >@&#247;           > 50 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E241DF0810, 16 bytes long.
 Data: <0 >@&#247;           > 30 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E241DF0D60, 16 bytes long.
 Data: <&#224; >@&#247;           > E0 02 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E241DF1170, 16 bytes long.
 Data: <  >@&#247;           > 10 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E241DF0F40, 16 bytes long.
 Data: <p >@&#247;           > 70 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E241DF0A90, 16 bytes long.
 Data: < &#192;<@&#247;           > 18 C0 3C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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