Task 38651087

Name test_578-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND1991_0
Workunit 31595530
Created 24 Oct 2026, 0:55:09 UTC
Sent 24 Oct 2026, 1:15:31 UTC
Report deadline 29 Oct 2026, 1:15:31 UTC
Received 24 Oct 2026, 2:14:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 55 min 15 sec
CPU time 52 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.40 MB
Peak swap size 6.84 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:20:45 (8032): wrapper (7.9.26016): starting
20:20:45 (8032): 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
20:20:46 (8032): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:20:46 (8032): 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\1\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\1\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
21:14:29 (8032): C:/Windows/system32/cmd.exe exited; CPU time 3165.718750
21:14:29 (8032): 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: 62181647 bytes.
Dumping objects ->
{3835204} normal block at 0x0000014CDAE8DD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000014CD91E4AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000014CD91E4DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x0000014CD91E4980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000014CD91E48A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x0000014CDAEDB480, 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) : {3835116} normal block at 0x0000014CD91DEF60, 8 bytes long.
 Data: <  &#203;&#218;L   > 00 00 CB DA 4C 01 00 00 
{3833967} normal block at 0x0000014CD91DF050, 8 bytes long.
 Data: < I&#243;&#218;L   > 90 49 F3 DA 4C 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000014CD91E09E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014CD91D6C90, 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 0x0000014CD91E5880, 16 bytes long.
 Data: <&#184;f &#217;L           > B8 66 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014CD91E5BA0, 16 bytes long.
 Data: < f &#217;L           > 90 66 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014CD91E0130, 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 0x0000014CD91E5740, 16 bytes long.
 Data: <hf &#217;L           > 68 66 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014CD91E5B50, 16 bytes long.
 Data: <@f &#217;L           > 40 66 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014CD91E55B0, 16 bytes long.
 Data: < f &#217;L           > 18 66 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014CD91E58D0, 16 bytes long.
 Data: <&#240;e &#217;L           > F0 65 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014CD91E4910, 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 0x0000014CD91E5920, 16 bytes long.
 Data: <H&#231; &#217;L           > 48 E7 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014CD91E00D0, 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 0x0000014CD91E5830, 16 bytes long.
 Data: < &#231; &#217;L           > 20 E7 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014CD91E5510, 16 bytes long.
 Data: <&#248;&#230; &#217;L           > F8 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014CD91E6190, 16 bytes long.
 Data: <&#208;&#230; &#217;L           > D0 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014CD91E57E0, 16 bytes long.
 Data: <&#168;&#230; &#217;L           > A8 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014CD91E5B00, 16 bytes long.
 Data: < &#230; &#217;L           > 80 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014CD91E5790, 16 bytes long.
 Data: <X&#230; &#217;L           > 58 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014CD91E06D0, 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 0x0000014CD91E5F60, 16 bytes long.
 Data: <0&#230; &#217;L           > 30 E6 1D D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014CD91DE630, 320 bytes long.
 Data: <`_ &#217;L   &#208;  &#217;L   > 60 5F 1E D9 4C 01 00 00 D0 06 1E D9 4C 01 00 00 
{279} normal block at 0x0000014CD91E5E70, 16 bytes long.
 Data: <&#208;e &#217;L           > D0 65 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014CD91E5C40, 16 bytes long.
 Data: <&#168;e &#217;L           > A8 65 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014CD91E0070, 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 0x0000014CD91E54C0, 16 bytes long.
 Data: < e &#217;L           > 80 65 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014CD91DFA70, 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 0x0000014CD91E5F10, 16 bytes long.
 Data: <&#200;d &#217;L           > C8 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014CD91E5470, 16 bytes long.
 Data: <&#160;d &#217;L           > A0 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014CD91E5600, 16 bytes long.
 Data: <xd &#217;L           > 78 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014CD91E5560, 16 bytes long.
 Data: <Pd &#217;L           > 50 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014CD91E56A0, 16 bytes long.
 Data: <(d &#217;L           > 28 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014CD91E5970, 16 bytes long.
 Data: < d &#217;L           > 00 64 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014CD91E5AB0, 16 bytes long.
 Data: <@K &#217;L           > 40 4B 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014CD91E4B40, 40 bytes long.
 Data: <&#176;Z &#217;L    &#180;&#237;&#218;L   > B0 5A 1E D9 4C 01 00 00 80 B4 ED DA 4C 01 00 00 
{265} normal block at 0x0000014CD91E5420, 16 bytes long.
 Data: <&#224;c &#217;L           > E0 63 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014CD91E5CE0, 16 bytes long.
 Data: <&#184;c &#217;L           > B8 63 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014CD91E05B0, 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 0x0000014CD91E56F0, 16 bytes long.
 Data: < c &#217;L           > 90 63 1E D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014CD91E6390, 992 bytes long.
 Data: <&#240;V &#217;L   &#176;  &#217;L   > F0 56 1E D9 4C 01 00 00 B0 05 1E D9 4C 01 00 00 
{97} normal block at 0x0000014CD91E04F0, 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 0x0000014CD91DEC90, 16 bytes long.
 Data: <`&#194; &#217;L           > 60 C2 1C D9 4C 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000014CD91CC260, 40 bytes long.
 Data: < &#236; &#217;L   &#240;  &#217;L   > 90 EC 1D D9 4C 01 00 00 F0 04 1E D9 4C 01 00 00 
{74} normal block at 0x0000014CD91DEBA0, 16 bytes long.
 Data: < &#234;x&#178;&#247;           > 80 EA 78 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014CD91DEB50, 16 bytes long.
 Data: <@&#233;x&#178;&#247;           > 40 E9 78 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014CD91DF410, 16 bytes long.
 Data: <&#248;Wu&#178;&#247;           > F8 57 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014CD91DF460, 16 bytes long.
 Data: <&#216;Wu&#178;&#247;           > D8 57 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014CD91DF690, 16 bytes long.
 Data: <P u&#178;&#247;           > 50 04 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014CD91DF1E0, 16 bytes long.
 Data: <0 u&#178;&#247;           > 30 04 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014CD91DEB00, 16 bytes long.
 Data: <&#224; u&#178;&#247;           > E0 02 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014CD91DF5A0, 16 bytes long.
 Data: <  u&#178;&#247;           > 10 04 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014CD91DECE0, 16 bytes long.
 Data: <p u&#178;&#247;           > 70 04 75 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014CD91DEAB0, 16 bytes long.
 Data: < &#192;s&#178;&#247;           > 18 C0 73 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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