Task 38692787

Name test_617-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND4501_2
Workunit 31608571
Created 30 Oct 2026, 2:14:52 UTC
Sent 30 Oct 2026, 2:14:56 UTC
Report deadline 4 Nov 2026, 2:14:56 UTC
Received 30 Oct 2026, 10:47:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 589317
Run time 6 hours 47 min 54 sec
CPU time 5 hours 49 min 58 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 7,122.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.53 MB
Peak swap size 6.78 GB
Peak disk usage 4.38 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
03:52:32 (38352): wrapper (7.9.26016): starting
03:52:32 (38352): 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
03:52:36 (38352): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:36 (38352): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835454} normal block at 0x000002E9AF72AE20, 8 bytes long.
 Data: <        > 00 00 93 AF E9 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000002E9B19663B0, 1080 bytes long.
 Data: <d               > 64 06 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002E9AF726E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:07:41 (7804): wrapper (7.9.26016): starting
08:07:41 (7804): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\16\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850137} normal block at 0x000002615AECAB50, 8 bytes long.
 Data: <   Za   > 00 00 EA 5A 61 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000002615D2275E0, 1080 bytes long.
 Data: <`               > 60 8A 00 00 CD CD CD CD D0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002615AEC6460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:48:10 (15172): wrapper (7.9.26016): starting
08:48:10 (15172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\16\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850137} normal block at 0x0000027FB76FA9C0, 8 bytes long.
 Data: <  l     > 00 00 6C B7 7F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x0000027FB99A63B0, 1080 bytes long.
 Data: < ?      <       > 8C 3F 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027FB76F6960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:48:39 (41404): wrapper (7.9.26016): starting
09:48:39 (41404): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\16\tmp existe d&#130;j&#133;.
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
11:47:28 (41404): C:/Windows/system32/cmd.exe exited; CPU time 6271.796875
11:47:28 (41404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 140947177 bytes.
Dumping objects ->
{3850226} normal block at 0x000001DD3D87A340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850215} normal block at 0x000001DD3D879F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850204} normal block at 0x000001DD3D879EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850193} normal block at 0x000001DD3D879E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850182} normal block at 0x000001DD3D87AA40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850151} normal block at 0x000001DD3FB05D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850140} normal block at 0x000001DD3D8AEC50, 141 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) : {3850137} normal block at 0x000001DD3D84A1F0, 8 bytes long.
 Data: <  &#164;=&#221;   > 00 00 A4 3D DD 01 00 00 
{3849381} normal block at 0x000001DD3D8AEEC0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x000001DD3D84AF60, 8 bytes long.
 Data: <0\&#178;?&#221;   > 30 5C B2 3F DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001DD3D846460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DD3D84E4C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001DD3D8571F0, 16 bytes long.
 Data: <&#200;{&#133;=&#221;           > C8 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DD3D857060, 16 bytes long.
 Data: <&#160;{&#133;=&#221;           > A0 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DD3D850EE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001DD3D856F20, 16 bytes long.
 Data: <x{&#133;=&#221;           > 78 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DD3D857830, 16 bytes long.
 Data: <P{&#133;=&#221;           > 50 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DD3D8574C0, 16 bytes long.
 Data: <({&#133;=&#221;           > 28 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DD3D857470, 16 bytes long.
 Data: < {&#133;=&#221;           > 00 7B 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DD3D851C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001DD3D856D40, 16 bytes long.
 Data: <(&#219;&#131;=&#221;           > 28 DB 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DD3D850AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001DD3D8571A0, 16 bytes long.
 Data: < &#219;&#131;=&#221;           > 00 DB 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD3D857010, 16 bytes long.
 Data: <&#216;&#218;&#131;=&#221;           > D8 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD3D8576F0, 16 bytes long.
 Data: <&#176;&#218;&#131;=&#221;           > B0 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD3D856C00, 16 bytes long.
 Data: < &#218;&#131;=&#221;           > 88 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD3D856ED0, 16 bytes long.
 Data: <`&#218;&#131;=&#221;           > 60 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD3D857420, 16 bytes long.
 Data: <8&#218;&#131;=&#221;           > 38 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DD3D850DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001DD3D8577E0, 16 bytes long.
 Data: < &#218;&#131;=&#221;           > 10 DA 83 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD3D83DA10, 320 bytes long.
 Data: <&#224;w&#133;=&#221;   &#192; &#133;=&#221;   > E0 77 85 3D DD 01 00 00 C0 0D 85 3D DD 01 00 00 
{281} normal block at 0x000001DD3D857790, 16 bytes long.
 Data: <&#224;z&#133;=&#221;           > E0 7A 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD3D857600, 16 bytes long.
 Data: <&#184;z&#133;=&#221;           > B8 7A 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD3D850820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001DD3D856C50, 16 bytes long.
 Data: < z&#133;=&#221;           > 90 7A 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD3D850D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001DD3D8576A0, 16 bytes long.
 Data: <&#216;y&#133;=&#221;           > D8 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD3D856AC0, 16 bytes long.
 Data: <&#176;y&#133;=&#221;           > B0 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DD3D857740, 16 bytes long.
 Data: < y&#133;=&#221;           > 88 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD3D857150, 16 bytes long.
 Data: <`y&#133;=&#221;           > 60 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DD3D856FC0, 16 bytes long.
 Data: <8y&#133;=&#221;           > 38 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD3D856D90, 16 bytes long.
 Data: < y&#133;=&#221;           > 10 79 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD3D8572E0, 16 bytes long.
 Data: <  &#133;=&#221;           > 90 1A 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD3D851A90, 40 bytes long.
 Data: <&#224;r&#133;=&#221;   0]&#176;?&#221;   > E0 72 85 3D DD 01 00 00 30 5D B0 3F DD 01 00 00 
{267} normal block at 0x000001DD3D856A70, 16 bytes long.
 Data: <&#240;x&#133;=&#221;           > F0 78 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD3D857380, 16 bytes long.
 Data: <&#200;x&#133;=&#221;           > C8 78 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD3D851540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001DD3D856CF0, 16 bytes long.
 Data: <&#160;x&#133;=&#221;           > A0 78 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD3D8578A0, 992 bytes long.
 Data: <&#240;l&#133;=&#221;   @ &#133;=&#221;   > F0 6C 85 3D DD 01 00 00 40 15 85 3D DD 01 00 00 
{99} normal block at 0x000001DD3D850760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001DD3D84A470, 16 bytes long.
 Data: <&#160; &#133;=&#221;           > A0 1D 85 3D DD 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001DD3D851DA0, 40 bytes long.
 Data: <p&#164;&#132;=&#221;   ` &#133;=&#221;   > 70 A4 84 3D DD 01 00 00 60 07 85 3D DD 01 00 00 
{76} normal block at 0x000001DD3D84ABF0, 16 bytes long.
 Data: < &#234;&#213;j&#247;           > 80 EA D5 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DD3D84A920, 16 bytes long.
 Data: <@&#233;&#213;j&#247;           > 40 E9 D5 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001DD3D84AB50, 16 bytes long.
 Data: <&#248;W&#210;j&#247;           > F8 57 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DD3D84A830, 16 bytes long.
 Data: <&#216;W&#210;j&#247;           > D8 57 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DD3D84A6F0, 16 bytes long.
 Data: <P &#210;j&#247;           > 50 04 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DD3D84A3D0, 16 bytes long.
 Data: <0 &#210;j&#247;           > 30 04 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DD3D84ACE0, 16 bytes long.
 Data: <&#224; &#210;j&#247;           > E0 02 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD3D84A1A0, 16 bytes long.
 Data: <  &#210;j&#247;           > 10 04 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD3D84AC40, 16 bytes long.
 Data: <p &#210;j&#247;           > 70 04 D2 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD3D84A240, 16 bytes long.
 Data: < &#192;&#208;j&#247;           > 18 C0 D0 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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