Task 38678310

Name test_738-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND3883_0
Workunit 31620136
Created 26 Oct 2026, 17:01:23 UTC
Sent 26 Oct 2026, 17:01:31 UTC
Report deadline 31 Oct 2026, 17:01:31 UTC
Received 26 Oct 2026, 17:34:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616901
Run time 32 min
CPU time 30 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.41 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:03:34 (24460): wrapper (7.9.26016): starting
20:03:34 (24460): 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
20:03:35 (24460): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:35 (24460): 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
20:34:08 (24460): C:/Windows/system32/cmd.exe exited; CPU time 1804.140625
20:34:08 (24460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 32806373 bytes.
Dumping objects ->
{3835298} normal block at 0x000002902EAF43D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002902EAF4E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002902EAF4600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002902EAF5160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002902CDB4B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000002902EA69EB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002902CE0D0F0, 140 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) : {3835209} normal block at 0x000002902CDAD8D0, 8 bytes long.
 Data: <   -    > 00 00 17 2D 90 02 00 00 
{3834580} normal block at 0x000002902CE0CE80, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002902CDAD6A0, 8 bytes long.
 Data: < W&#172;.    > 20 57 AC 2E 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002902CDB1D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002902CDA6910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002902CDB6530, 16 bytes long.
 Data: <&#184;k&#219;,            > B8 6B DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002902CDB59F0, 16 bytes long.
 Data: < k&#219;,            > 90 6B DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002902CDAF080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002902CDB64E0, 16 bytes long.
 Data: <hk&#219;,            > 68 6B DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002902CDB59A0, 16 bytes long.
 Data: <@k&#219;,            > 40 6B DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002902CDB6490, 16 bytes long.
 Data: < k&#219;,            > 18 6B DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002902CDB5950, 16 bytes long.
 Data: <&#240;j&#219;,            > F0 6A DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002902CDB4E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002902CDB6440, 16 bytes long.
 Data: <&#168;&#183;&#217;,            > A8 B7 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002902CDAFA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002902CDB63F0, 16 bytes long.
 Data: < &#183;&#217;,            > 80 B7 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002902CDB6080, 16 bytes long.
 Data: <X&#183;&#217;,            > 58 B7 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002902CDB5CC0, 16 bytes long.
 Data: <0&#183;&#217;,            > 30 B7 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002902CDB5C20, 16 bytes long.
 Data: < &#183;&#217;,            > 08 B7 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002902CDB5E50, 16 bytes long.
 Data: <&#224;&#182;&#217;,            > E0 B6 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002902CDB5E00, 16 bytes long.
 Data: <&#184;&#182;&#217;,            > B8 B6 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002902CDAF2C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002902CDB6670, 16 bytes long.
 Data: < &#182;&#217;,            > 90 B6 D9 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002902CD9B690, 320 bytes long.
 Data: <pf&#219;,    &#192;&#242;&#218;,    > 70 66 DB 2C 90 02 00 00 C0 F2 DA 2C 90 02 00 00 
{278} normal block at 0x000002902CDB61C0, 16 bytes long.
 Data: <&#208;j&#219;,            > D0 6A DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002902CDB5BD0, 16 bytes long.
 Data: <&#168;j&#219;,            > A8 6A DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002902CDAFF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002902CDB5DB0, 16 bytes long.
 Data: < j&#219;,            > 80 6A DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002902CDAFE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002902CDB5EF0, 16 bytes long.
 Data: <&#200;i&#219;,            > C8 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002902CDB6030, 16 bytes long.
 Data: <&#160;i&#219;,            > A0 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002902CDB5AE0, 16 bytes long.
 Data: <xi&#219;,            > 78 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002902CDB5C70, 16 bytes long.
 Data: <Pi&#219;,            > 50 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002902CDB5F90, 16 bytes long.
 Data: <(i&#219;,            > 28 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002902CDB6120, 16 bytes long.
 Data: < i&#219;,            > 00 69 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002902CDB5D60, 16 bytes long.
 Data: <&#160;Q&#219;,            > A0 51 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002902CDB51A0, 40 bytes long.
 Data: <`]&#219;,    &#176;&#158;&#166;.    > 60 5D DB 2C 90 02 00 00 B0 9E A6 2E 90 02 00 00 
{264} normal block at 0x000002902CDB5A90, 16 bytes long.
 Data: <&#224;h&#219;,            > E0 68 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002902CDB6620, 16 bytes long.
 Data: <&#184;h&#219;,            > B8 68 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002902CDAF740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002902CDB57C0, 16 bytes long.
 Data: < h&#219;,            > 90 68 DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002902CDB6890, 992 bytes long.
 Data: <&#192;W&#219;,    @&#247;&#218;,    > C0 57 DB 2C 90 02 00 00 40 F7 DA 2C 90 02 00 00 
{96} normal block at 0x000002902CDAFBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002902CDADBF0, 16 bytes long.
 Data: <@M&#219;,            > 40 4D DB 2C 90 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002902CDB4D40, 40 bytes long.
 Data: <&#240;&#219;&#218;,    &#192;&#251;&#218;,    > F0 DB DA 2C 90 02 00 00 C0 FB DA 2C 90 02 00 00 
{73} normal block at 0x000002902CDAD650, 16 bytes long.
 Data: < &#234;gQ&#247;           > 80 EA 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002902CDAE140, 16 bytes long.
 Data: <@&#233;gQ&#247;           > 40 E9 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002902CDADD30, 16 bytes long.
 Data: <&#248;WdQ&#247;           > F8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002902CDADE70, 16 bytes long.
 Data: <&#216;WdQ&#247;           > D8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002902CDADC90, 16 bytes long.
 Data: <P dQ&#247;           > 50 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002902CDAE0A0, 16 bytes long.
 Data: <0 dQ&#247;           > 30 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002902CDAD600, 16 bytes long.
 Data: <&#224; dQ&#247;           > E0 02 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002902CDAE1E0, 16 bytes long.
 Data: <  dQ&#247;           > 10 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002902CDAE050, 16 bytes long.
 Data: <p dQ&#247;           > 70 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002902CDAD560, 16 bytes long.
 Data: < &#192;bQ&#247;           > 18 C0 62 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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