Task 38657235

Name test_732-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND0014_0
Workunit 31600903
Created 24 Oct 2026, 11:27:20 UTC
Sent 24 Oct 2026, 11:33:12 UTC
Report deadline 29 Oct 2026, 11:33:12 UTC
Received 24 Oct 2026, 12:04:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652623
Run time 22 min 57 sec
CPU time 21 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.88 MB
Peak swap size 13.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:41:42 (21624): wrapper (7.9.26016): starting
07:41:42 (21624): 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
07:41:43 (21624): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:41:43 (21624): 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\16\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\16\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
08:03:45 (21624): C:/Windows/system32/cmd.exe exited; CPU time 1311.109375
08:03:45 (21624): 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: 31974959 bytes.
Dumping objects ->
{3835439} normal block at 0x000001ADCE92DDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x000001ADCC9E5840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001ADCC9E57D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835406} normal block at 0x000001ADCC9E5760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000001ADCC9E5990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835364} normal block at 0x000001ADCE89E110, 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) : {3835351} normal block at 0x000001ADCC9DFF60, 8 bytes long.
 Data: <   &#205;&#173;   > 00 00 0C CD AD 01 00 00 
{3833967} normal block at 0x000001ADCC9DF880, 8 bytes long.
 Data: <P&#233;&#171;&#204;&#173;   > 50 E9 AB CC AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001ADCC9E1D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001ADCC9D66B0, 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 0x000001ADCC9E6910, 16 bytes long.
 Data: <&#216;n&#158;&#204;&#173;           > D8 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ADCC9E62D0, 16 bytes long.
 Data: <&#176;n&#158;&#204;&#173;           > B0 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ADCC9DDE10, 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 0x000001ADCC9E6A00, 16 bytes long.
 Data: < n&#158;&#204;&#173;           > 88 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ADCC9E68C0, 16 bytes long.
 Data: <`n&#158;&#204;&#173;           > 60 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ADCC9E60A0, 16 bytes long.
 Data: <8n&#158;&#204;&#173;           > 38 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ADCC9E67D0, 16 bytes long.
 Data: < n&#158;&#204;&#173;           > 10 6E 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ADCC9E58B0, 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 0x000001ADCC9E6A50, 16 bytes long.
 Data: < &#249;&#156;&#204;&#173;           > 88 F9 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ADCC9DE2F0, 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 0x000001ADCC9E6460, 16 bytes long.
 Data: <`&#249;&#156;&#204;&#173;           > 60 F9 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ADCC9E6230, 16 bytes long.
 Data: <8&#249;&#156;&#204;&#173;           > 38 F9 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ADCC9E6280, 16 bytes long.
 Data: < &#249;&#156;&#204;&#173;           > 10 F9 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ADCC9E6B40, 16 bytes long.
 Data: <&#232;&#248;&#156;&#204;&#173;           > E8 F8 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ADCC9E6050, 16 bytes long.
 Data: <&#192;&#248;&#156;&#204;&#173;           > C0 F8 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ADCC9E6370, 16 bytes long.
 Data: < &#248;&#156;&#204;&#173;           > 98 F8 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ADCC9DD750, 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 0x000001ADCC9E66E0, 16 bytes long.
 Data: <p&#248;&#156;&#204;&#173;           > 70 F8 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ADCC9CF870, 320 bytes long.
 Data: <&#224;f&#158;&#204;&#173;   P&#215; &#204;&#173;   > E0 66 9E CC AD 01 00 00 50 D7 9D CC AD 01 00 00 
{279} normal block at 0x000001ADCC9E6780, 16 bytes long.
 Data: <&#240;m&#158;&#204;&#173;           > F0 6D 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ADCC9E5C40, 16 bytes long.
 Data: <&#200;m&#158;&#204;&#173;           > C8 6D 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ADCC9DE470, 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 0x000001ADCC9E63C0, 16 bytes long.
 Data: <&#160;m&#158;&#204;&#173;           > A0 6D 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ADCC9DDDB0, 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 0x000001ADCC9E6960, 16 bytes long.
 Data: <&#232;l&#158;&#204;&#173;           > E8 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ADCC9E5F10, 16 bytes long.
 Data: <&#192;l&#158;&#204;&#173;           > C0 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ADCC9E65F0, 16 bytes long.
 Data: < l&#158;&#204;&#173;           > 98 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ADCC9E5FB0, 16 bytes long.
 Data: <pl&#158;&#204;&#173;           > 70 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ADCC9E6550, 16 bytes long.
 Data: <Hl&#158;&#204;&#173;           > 48 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ADCC9E5E20, 16 bytes long.
 Data: < l&#158;&#204;&#173;           > 20 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ADCC9E6000, 16 bytes long.
 Data: <pZ&#158;&#204;&#173;           > 70 5A 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ADCC9E5A70, 40 bytes long.
 Data: < `&#158;&#204;&#173;    &#225;&#137;&#206;&#173;   > 00 60 9E CC AD 01 00 00 10 E1 89 CE AD 01 00 00 
{265} normal block at 0x000001ADCC9E5DD0, 16 bytes long.
 Data: < l&#158;&#204;&#173;           > 00 6C 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ADCC9E5F60, 16 bytes long.
 Data: <&#216;k&#158;&#204;&#173;           > D8 6B 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ADCC9DDCF0, 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 0x000001ADCC9E6410, 16 bytes long.
 Data: <&#176;k&#158;&#204;&#173;           > B0 6B 9E CC AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ADCC9E6BB0, 992 bytes long.
 Data: < d&#158;&#204;&#173;   &#240;&#220; &#204;&#173;   > 10 64 9E CC AD 01 00 00 F0 DC 9D CC AD 01 00 00 
{97} normal block at 0x000001ADCC9DE1D0, 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 0x000001ADCC9DFD80, 16 bytes long.
 Data: < &#245;&#156;&#204;&#173;           > 90 F5 9C CC AD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001ADCC9CF590, 40 bytes long.
 Data: < &#253; &#204;&#173;   &#208;&#225; &#204;&#173;   > 80 FD 9D CC AD 01 00 00 D0 E1 9D CC AD 01 00 00 
{74} normal block at 0x000001ADCC9E02D0, 16 bytes long.
 Data: < &#234;)C&#247;           > 80 EA 29 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ADCC9DF650, 16 bytes long.
 Data: <@&#233;)C&#247;           > 40 E9 29 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ADCC9DFDD0, 16 bytes long.
 Data: <&#248;W&C&#247;           > F8 57 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ADCC9DFEC0, 16 bytes long.
 Data: <&#216;W&C&#247;           > D8 57 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ADCC9DFF10, 16 bytes long.
 Data: <P &C&#247;           > 50 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ADCC9DF8D0, 16 bytes long.
 Data: <0 &C&#247;           > 30 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ADCC9DFE70, 16 bytes long.
 Data: <&#224; &C&#247;           > E0 02 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ADCC9E01E0, 16 bytes long.
 Data: <  &C&#247;           > 10 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ADCC9E0190, 16 bytes long.
 Data: <p &C&#247;           > 70 04 26 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ADCC9DFE20, 16 bytes long.
 Data: < &#192;$C&#247;           > 18 C0 24 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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