Task 38699021

Name test_11-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND4195_0
Workunit 31639474
Created 3 Nov 2026, 11:03:52 UTC
Sent 3 Nov 2026, 11:03:56 UTC
Report deadline 8 Nov 2026, 11:03:56 UTC
Received 3 Nov 2026, 12:20:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652056
Run time 1 hours 12 min 55 sec
CPU time 52 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.91 MB
Peak swap size 6.89 GB
Peak disk usage 3.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:06:07 (16260): wrapper (7.9.26016): starting
12:06:07 (16260): 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
12:06:13 (16260): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:18 (16260): 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\17\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\17\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
13:18:44 (16260): C:/Windows/system32/cmd.exe exited; CPU time 3178.000000
13:18:44 (16260): 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: 61070563 bytes.
Dumping objects ->
{3835522} normal block at 0x0000020F20EE0A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x0000020F20EE1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x0000020F20EE11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835489} normal block at 0x0000020F20EE0FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000020F20EE1410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835447} normal block at 0x0000020F20FDA700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x0000020F20FF3770, 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) : {3835432} normal block at 0x0000020F1F33FC00, 8 bytes long.
 Data: <  t     > 00 00 74 1F 0F 02 00 00 
{3834689} normal block at 0x0000020F20FF2C70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020F1F33F9D0, 8 bytes long.
 Data: < &#131; !    > 10 83 06 21 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020F1F33C580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020F1F336290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020F1F34A730, 16 bytes long.
 Data: <(&#180;4             > 28 B4 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020F1F34A960, 16 bytes long.
 Data: < &#180;4             > 00 B4 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020F1F3432E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020F1F34A6E0, 16 bytes long.
 Data: <&#216;&#179;4             > D8 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F1F34A910, 16 bytes long.
 Data: <&#176;&#179;4             > B0 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F1F34A1E0, 16 bytes long.
 Data: < &#179;4             > 88 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F1F34A8C0, 16 bytes long.
 Data: <`&#179;4             > 60 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F1F345000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020F1F34A690, 16 bytes long.
 Data: < I3             > 88 49 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F1F343880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020F1F34A5A0, 16 bytes long.
 Data: <`I3             > 60 49 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F1F34AD20, 16 bytes long.
 Data: <8I3             > 38 49 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F1F34A2D0, 16 bytes long.
 Data: < I3             > 10 49 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F1F34A550, 16 bytes long.
 Data: <&#232;H3             > E8 48 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F1F34A870, 16 bytes long.
 Data: <&#192;H3             > C0 48 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F1F34AC30, 16 bytes long.
 Data: < H3             > 98 48 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F1F343B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020F1F34A280, 16 bytes long.
 Data: <pH3             > 70 48 33 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F1F334870, 320 bytes long.
 Data: < &#162;4      ;4     > 80 A2 34 1F 0F 02 00 00 20 3B 34 1F 0F 02 00 00 
{277} normal block at 0x0000020F1F34A190, 16 bytes long.
 Data: <@&#179;4             > 40 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F1F34A780, 16 bytes long.
 Data: < &#179;4             > 18 B3 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F1F343520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020F1F34ABE0, 16 bytes long.
 Data: <&#240;&#178;4             > F0 B2 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F1F343C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020F1F34AA50, 16 bytes long.
 Data: <8&#178;4             > 38 B2 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F1F34AB90, 16 bytes long.
 Data: < &#178;4             > 10 B2 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F1F34AA00, 16 bytes long.
 Data: <&#232;&#177;4             > E8 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F1F34A460, 16 bytes long.
 Data: <&#192;&#177;4             > C0 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F1F34A820, 16 bytes long.
 Data: < &#177;4             > 98 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F1F34A9B0, 16 bytes long.
 Data: <p&#177;4             > 70 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F1F34A3C0, 16 bytes long.
 Data: <&#192;J4             > C0 4A 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F1F344AC0, 40 bytes long.
 Data: <&#192;&#163;4      &#167;&#253;     > C0 A3 34 1F 0F 02 00 00 00 A7 FD 20 0F 02 00 00 
{263} normal block at 0x0000020F1F34AEB0, 16 bytes long.
 Data: <P&#177;4             > 50 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F1F34A7D0, 16 bytes long.
 Data: <(&#177;4             > 28 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F1F3430A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020F1F34AE60, 16 bytes long.
 Data: < &#177;4             > 00 B1 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F1F34B100, 992 bytes long.
 Data: <`&#174;4     &#160;04     > 60 AE 34 1F 0F 02 00 00 A0 30 34 1F 0F 02 00 00 
{95} normal block at 0x0000020F1F343700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020F1F33F430, 16 bytes long.
 Data: <pI4             > 70 49 34 1F 0F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020F1F344970, 40 bytes long.
 Data: <0&#244;3      74     > 30 F4 33 1F 0F 02 00 00 00 37 34 1F 0F 02 00 00 
{72} normal block at 0x0000020F1F33FCA0, 16 bytes long.
 Data: < &#234;&#231;&#177;&#246;           > 80 EA E7 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020F1F33FB10, 16 bytes long.
 Data: <@&#233;&#231;&#177;&#246;           > 40 E9 E7 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020F1F33FE80, 16 bytes long.
 Data: <&#248;W&#228;&#177;&#246;           > F8 57 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F1F33F890, 16 bytes long.
 Data: <&#216;W&#228;&#177;&#246;           > D8 57 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F1F33F4D0, 16 bytes long.
 Data: <P &#228;&#177;&#246;           > 50 04 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F1F33FD90, 16 bytes long.
 Data: <0 &#228;&#177;&#246;           > 30 04 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F1F33FAC0, 16 bytes long.
 Data: <&#224; &#228;&#177;&#246;           > E0 02 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F1F33F610, 16 bytes long.
 Data: <  &#228;&#177;&#246;           > 10 04 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F1F33FA70, 16 bytes long.
 Data: <p &#228;&#177;&#246;           > 70 04 E4 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F1F33F570, 16 bytes long.
 Data: < &#192;&#226;&#177;&#246;           > 18 C0 E2 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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