Task 38650447

Name test_94-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND5291_2
Workunit 31593476
Created 23 Oct 2026, 23:27:50 UTC
Sent 23 Oct 2026, 23:45:55 UTC
Report deadline 28 Oct 2026, 23:45:55 UTC
Received 24 Oct 2026, 0:57:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 31 min 58 sec
CPU time 28 min 1 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 681.22 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>
03:24:13 (3308): wrapper (7.9.26016): starting
03:24:13 (3308): 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
03:24:15 (3308): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:24:15 (3308): 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
03:54:30 (3308): C:/Windows/system32/cmd.exe exited; CPU time 1681.328125
03:54:30 (3308): 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: 20361761 bytes.
Dumping objects ->
{3835451} normal block at 0x00000191841259D0, 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 0x0000019184125F80, 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 0x0000019184125500, 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 0x0000019184125880, 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 0x0000019184125810, 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 0x0000019185D94C50, 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 0x0000019185DF09F0, 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 0x00000191840F6D20, 8 bytes long.
 Data: <  &#172;&#133;&#145;   > 00 00 AC 85 91 01 00 00 
{3834641} normal block at 0x0000019185DF11D0, 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 0x00000191840F6EB0, 8 bytes long.
 Data: <@ &#226;&#133;&#145;   > 40 16 E2 85 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000191840FFD50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191840E5AE0, 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 0x0000019184101740, 16 bytes long.
 Data: <X2 &#132;&#145;           > 58 32 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000191841016F0, 16 bytes long.
 Data: <02 &#132;&#145;           > 30 32 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191840FCD40, 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 0x0000019184101970, 16 bytes long.
 Data: < 2 &#132;&#145;           > 08 32 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019184101650, 16 bytes long.
 Data: <&#224;1 &#132;&#145;           > E0 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019184101510, 16 bytes long.
 Data: <&#184;1 &#132;&#145;           > B8 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019184100CA0, 16 bytes long.
 Data: < 1 &#132;&#145;           > 90 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191840FAF40, 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 0x00000191841014C0, 16 bytes long.
 Data: <xZ &#132;&#145;           > 78 5A 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000191840FCC20, 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 0x0000019184101240, 16 bytes long.
 Data: <PZ &#132;&#145;           > 50 5A 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019184100BB0, 16 bytes long.
 Data: <(Z &#132;&#145;           > 28 5A 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000191841012E0, 16 bytes long.
 Data: < Z &#132;&#145;           > 00 5A 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019184101830, 16 bytes long.
 Data: <&#216;Y &#132;&#145;           > D8 59 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019184101560, 16 bytes long.
 Data: <&#176;Y &#132;&#145;           > B0 59 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019184101470, 16 bytes long.
 Data: < Y &#132;&#145;           > 88 59 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000191840FC9E0, 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 0x00000191841011F0, 16 bytes long.
 Data: <`Y &#132;&#145;           > 60 59 0E 84 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191840E5960, 320 bytes long.
 Data: <&#240;  &#132;&#145;   &#224;&#201; &#132;&#145;   > F0 11 10 84 91 01 00 00 E0 C9 0F 84 91 01 00 00 
{268} normal block at 0x00000191841015B0, 16 bytes long.
 Data: <p1 &#132;&#145;           > 70 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019184101790, 16 bytes long.
 Data: <H1 &#132;&#145;           > 48 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191840FCCE0, 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 0x0000019184101150, 16 bytes long.
 Data: < 1 &#132;&#145;           > 20 31 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191840FC4A0, 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 0x0000019184100CF0, 16 bytes long.
 Data: <h0 &#132;&#145;           > 68 30 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019184100C00, 16 bytes long.
 Data: <@0 &#132;&#145;           > 40 30 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000191841010B0, 16 bytes long.
 Data: < 0 &#132;&#145;           > 18 30 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019184101420, 16 bytes long.
 Data: <&#240;/ &#132;&#145;           > F0 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019184100DE0, 16 bytes long.
 Data: <&#200;/ &#132;&#145;           > C8 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000191841016A0, 16 bytes long.
 Data: <&#160;/ &#132;&#145;           > A0 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019184101880, 16 bytes long.
 Data: <&#224;&#177; &#132;&#145;           > E0 B1 0F 84 91 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000191840FB1E0, 40 bytes long.
 Data: <   &#132;&#145;   PL&#217;&#133;&#145;   > 80 18 10 84 91 01 00 00 50 4C D9 85 91 01 00 00 
{254} normal block at 0x0000019184101060, 16 bytes long.
 Data: < / &#132;&#145;           > 80 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019184101600, 16 bytes long.
 Data: <X/ &#132;&#145;           > 58 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000191840FCB60, 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 0x00000191841017E0, 16 bytes long.
 Data: <0/ &#132;&#145;           > 30 2F 10 84 91 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019184102F30, 992 bytes long.
 Data: <&#224;  &#132;&#145;   `&#203; &#132;&#145;   > E0 17 10 84 91 01 00 00 60 CB 0F 84 91 01 00 00 
{86} normal block at 0x00000191840FC7A0, 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 0x00000191840F6E60, 16 bytes long.
 Data: <0&#179; &#132;&#145;           > 30 B3 0F 84 91 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000191840FB330, 40 bytes long.
 Data: <`n &#132;&#145;   &#160;&#199; &#132;&#145;   > 60 6E 0F 84 91 01 00 00 A0 C7 0F 84 91 01 00 00 
{63} normal block at 0x00000191840F61E0, 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 0x00000191840F6190, 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 0x00000191840F6BE0, 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 0x00000191840F67D0, 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 0x00000191840F6F50, 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 0x00000191840F6AF0, 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 0x00000191840F6410, 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 0x00000191840F6AA0, 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 0x00000191840F6B40, 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 0x00000191840F64B0, 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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