Task 38659855

Name test_1743-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6596_0
Workunit 31603392
Created 24 Oct 2026, 13:38:52 UTC
Sent 24 Oct 2026, 16:33:13 UTC
Report deadline 29 Oct 2026, 16:33:13 UTC
Received 24 Oct 2026, 18:17:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 52 min 3 sec
CPU time 47 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.42 MB
Peak swap size 9.18 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:06:07 (30320): wrapper (7.9.26016): starting
19:06:07 (30320): 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
19:06:10 (30320): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:06:10 (30320): 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\22\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\22\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
19:55:01 (30320): C:/Windows/system32/cmd.exe exited; CPU time 2822.421875
19:55:01 (30320): 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: 55994191 bytes.
Dumping objects ->
{3835467} normal block at 0x000001FA31B15D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001FA31B15D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001FA31B15C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001FA31B15B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001FA31B15A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001FA339A8CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001FA339BDA50, 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) : {3835378} normal block at 0x000001FA31B0ED50, 8 bytes long.
 Data: <   2&#250;   > 00 00 1F 32 FA 01 00 00 
{3834657} normal block at 0x000001FA339BE760, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FA31B0E940, 8 bytes long.
 Data: <&#176;;&#177;1&#250;   > B0 3B B1 31 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FA31B10690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FA31B05970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FA31B14710, 16 bytes long.
 Data: < U&#177;1&#250;           > 98 55 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FA31B14580, 16 bytes long.
 Data: <pU&#177;1&#250;           > 70 55 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA31B0FAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FA31B15020, 16 bytes long.
 Data: <HU&#177;1&#250;           > 48 55 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA31B14FD0, 16 bytes long.
 Data: < U&#177;1&#250;           > 20 55 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA31B14350, 16 bytes long.
 Data: <&#248;T&#177;1&#250;           > F8 54 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FA31B14E40, 16 bytes long.
 Data: <&#208;T&#177;1&#250;           > D0 54 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA31B15BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FA31B14F80, 16 bytes long.
 Data: < &#135;&#176;1&#250;           > 98 87 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA31B0EF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FA31B14E90, 16 bytes long.
 Data: <p&#135;&#176;1&#250;           > 70 87 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA31B14530, 16 bytes long.
 Data: <H&#135;&#176;1&#250;           > 48 87 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA31B14440, 16 bytes long.
 Data: < &#135;&#176;1&#250;           > 20 87 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA31B148F0, 16 bytes long.
 Data: <&#248;&#134;&#176;1&#250;           > F8 86 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA31B14DF0, 16 bytes long.
 Data: <&#208;&#134;&#176;1&#250;           > D0 86 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA31B14AD0, 16 bytes long.
 Data: <&#168;&#134;&#176;1&#250;           > A8 86 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA31B0F860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FA31B148A0, 16 bytes long.
 Data: < &#134;&#176;1&#250;           > 80 86 B0 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA31B08680, 320 bytes long.
 Data: <&#160;H&#177;1&#250;   `&#248;&#176;1&#250;   > A0 48 B1 31 FA 01 00 00 60 F8 B0 31 FA 01 00 00 
{275} normal block at 0x000001FA31B14DA0, 16 bytes long.
 Data: <&#176;T&#177;1&#250;           > B0 54 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FA31B15160, 16 bytes long.
 Data: < T&#177;1&#250;           > 88 54 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA31B0F560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FA31B143F0, 16 bytes long.
 Data: <`T&#177;1&#250;           > 60 54 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA31B0FA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FA31B14D00, 16 bytes long.
 Data: <&#168;S&#177;1&#250;           > A8 53 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA31B14800, 16 bytes long.
 Data: < S&#177;1&#250;           > 80 53 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA31B147B0, 16 bytes long.
 Data: <XS&#177;1&#250;           > 58 53 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA31B14670, 16 bytes long.
 Data: <0S&#177;1&#250;           > 30 53 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA31B14D50, 16 bytes long.
 Data: < S&#177;1&#250;           > 08 53 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FA31B14B20, 16 bytes long.
 Data: <&#224;R&#177;1&#250;           > E0 52 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FA31B14CB0, 16 bytes long.
 Data: < &#212;&#175;1&#250;           > 10 D4 AF 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA31AFD410, 40 bytes long.
 Data: <&#176;L&#177;1&#250;   &#240;&#140;&#154;3&#250;   > B0 4C B1 31 FA 01 00 00 F0 8C 9A 33 FA 01 00 00 
{261} normal block at 0x000001FA31B144E0, 16 bytes long.
 Data: <&#192;R&#177;1&#250;           > C0 52 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FA31B14850, 16 bytes long.
 Data: < R&#177;1&#250;           > 98 52 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA31B0F620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FA31B14490, 16 bytes long.
 Data: <pR&#177;1&#250;           > 70 52 B1 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FA31B15270, 992 bytes long.
 Data: < D&#177;1&#250;    &#246;&#176;1&#250;   > 90 44 B1 31 FA 01 00 00 20 F6 B0 31 FA 01 00 00 
{93} normal block at 0x000001FA31B0FC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FA31B0E990, 16 bytes long.
 Data: <&#192;&#229;&#175;1&#250;           > C0 E5 AF 31 FA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FA31AFE5C0, 40 bytes long.
 Data: < &#233;&#176;1&#250;    &#252;&#176;1&#250;   > 90 E9 B0 31 FA 01 00 00 80 FC B0 31 FA 01 00 00 
{70} normal block at 0x000001FA31B0E3F0, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FA31B0E0D0, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA31B0DEF0, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA31B0E4E0, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA31B0E800, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA31B0E6C0, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA31B0E8A0, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA31B0E350, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FA31B0E080, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FA31B0E8F0, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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