Task 38656680

Name test_220-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5327_0
Workunit 31600392
Created 24 Oct 2026, 10:53:32 UTC
Sent 24 Oct 2026, 10:57:06 UTC
Report deadline 29 Oct 2026, 10:57:06 UTC
Received 24 Oct 2026, 12:49:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654886
Run time 21 min 13 sec
CPU time 19 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,871.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.68 MB
Peak swap size 5.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:28:03 (8524): wrapper (7.9.26016): starting
13:28:03 (8524): 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
13:28:04 (8524): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:04 (8524): 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\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 'C:\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
13:48:26 (8524): C:/Windows/system32/cmd.exe exited; CPU time 1177.578125
13:48:26 (8524): 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: 17811965 bytes.
Dumping objects ->
{3835235} normal block at 0x000001B3582A4D50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001B3582A4CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001B3582A4880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000001B3582A4C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001B3582A4B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000001B359F03080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001B359F0E590, 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) : {3835146} normal block at 0x000001B35829A0C0, 8 bytes long.
 Data: <  &#218;Y&#179;   > 00 00 DA 59 B3 01 00 00 
{3834547} normal block at 0x000001B359F0E640, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001B35829A020, 8 bytes long.
 Data: < 6&#245;Y&#179;   > 80 36 F5 59 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B3582A0A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B3582957A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001B3582A59A0, 16 bytes long.
 Data: <Ha*X&#179;           > 48 61 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B3582A5810, 16 bytes long.
 Data: < a*X&#179;           > 20 61 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B35829E710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001B3582A5D10, 16 bytes long.
 Data: <&#248;`*X&#179;           > F8 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B3582A5400, 16 bytes long.
 Data: <&#208;`*X&#179;           > D0 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B3582A57C0, 16 bytes long.
 Data: <&#168;`*X&#179;           > A8 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B3582A5180, 16 bytes long.
 Data: < `*X&#179;           > 80 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B3582A49D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001B3582A53B0, 16 bytes long.
 Data: <&#232;D*X&#179;           > E8 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B35829E590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001B3582A5950, 16 bytes long.
 Data: <&#192;D*X&#179;           > C0 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B3582A5680, 16 bytes long.
 Data: < D*X&#179;           > 98 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3582A5630, 16 bytes long.
 Data: <pD*X&#179;           > 70 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B3582A5A40, 16 bytes long.
 Data: <HD*X&#179;           > 48 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B3582A5360, 16 bytes long.
 Data: < D*X&#179;           > 20 44 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B3582A4E60, 16 bytes long.
 Data: <&#248;C*X&#179;           > F8 43 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B35829E1D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001B3582A5900, 16 bytes long.
 Data: <&#208;C*X&#179;           > D0 43 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B3582A43D0, 320 bytes long.
 Data: < Y*X&#179;   &#208;&#225;)X&#179;   > 00 59 2A 58 B3 01 00 00 D0 E1 29 58 B3 01 00 00 
{280} normal block at 0x000001B3582A5C20, 16 bytes long.
 Data: <``*X&#179;           > 60 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B3582A5770, 16 bytes long.
 Data: <8`*X&#179;           > 38 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B35829E110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001B3582A5720, 16 bytes long.
 Data: < `*X&#179;           > 10 60 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B35829DC90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001B3582A5B30, 16 bytes long.
 Data: <X_*X&#179;           > 58 5F 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B3582A4EB0, 16 bytes long.
 Data: <0_*X&#179;           > 30 5F 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B3582A5CC0, 16 bytes long.
 Data: < _*X&#179;           > 08 5F 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3582A55E0, 16 bytes long.
 Data: <&#224;^*X&#179;           > E0 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B3582A58B0, 16 bytes long.
 Data: <&#184;^*X&#179;           > B8 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B3582A5860, 16 bytes long.
 Data: < ^*X&#179;           > 90 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3582A5BD0, 16 bytes long.
 Data: <@J*X&#179;           > 40 4A 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B3582A4A40, 40 bytes long.
 Data: <&#208;[*X&#179;    0&#240;Y&#179;   > D0 5B 2A 58 B3 01 00 00 80 30 F0 59 B3 01 00 00 
{266} normal block at 0x000001B3582A5DB0, 16 bytes long.
 Data: <p^*X&#179;           > 70 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B3582A56D0, 16 bytes long.
 Data: <H^*X&#179;           > 48 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B35829DF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001B3582A5590, 16 bytes long.
 Data: < ^*X&#179;           > 20 5E 2A 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B3582A5E20, 992 bytes long.
 Data: < U*X&#179;    &#223;)X&#179;   > 90 55 2A 58 B3 01 00 00 90 DF 29 58 B3 01 00 00 
{98} normal block at 0x000001B35829DE10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001B358299F30, 16 bytes long.
 Data: <P&#214;(X&#179;           > 50 D6 28 58 B3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001B35828D650, 40 bytes long.
 Data: <0&#159;)X&#179;    &#222;)X&#179;   > 30 9F 29 58 B3 01 00 00 10 DE 29 58 B3 01 00 00 
{75} normal block at 0x000001B35829A110, 16 bytes long.
 Data: < &#234;&#195;i&#247;           > 80 EA C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B358299CB0, 16 bytes long.
 Data: <@&#233;&#195;i&#247;           > 40 E9 C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B35829A070, 16 bytes long.
 Data: <&#248;W&#192;i&#247;           > F8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B358299F80, 16 bytes long.
 Data: <&#216;W&#192;i&#247;           > D8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B358299FD0, 16 bytes long.
 Data: <P &#192;i&#247;           > 50 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B35829A840, 16 bytes long.
 Data: <0 &#192;i&#247;           > 30 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B35829AB60, 16 bytes long.
 Data: <&#224; &#192;i&#247;           > E0 02 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B358299E90, 16 bytes long.
 Data: <  &#192;i&#247;           > 10 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B35829A390, 16 bytes long.
 Data: <p &#192;i&#247;           > 70 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B35829A160, 16 bytes long.
 Data: < &#192;&#190;i&#247;           > 18 C0 BE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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