Task 38666911

Name test_397-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND3663_0
Workunit 31609640
Created 25 Oct 2026, 5:27:00 UTC
Sent 25 Oct 2026, 5:30:10 UTC
Report deadline 30 Oct 2026, 5:30:10 UTC
Received 26 Oct 2026, 18:13:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654777
Run time 35 min 32 sec
CPU time 29 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.33 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:46:35 (10824): wrapper (7.9.26016): starting
05:46:35 (10824): 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
05:46:37 (10824): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:46:37 (10824): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000178C71C3D90>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000178C71CCC90>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000178C71CD410>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000178C71CDCD0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\42\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\42\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
06:20:50 (10824): C:/Windows/system32/cmd.exe exited; CPU time 1797.859375
06:20:50 (10824): 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: 29669885 bytes.
Dumping objects ->
{3835236} normal block at 0x000002268A4CD340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002268A4CE0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002268A4CD5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x00000226886F4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000226886F4D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000002268A517A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002268874C950, 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) : {3835147} normal block at 0x00000226886EEEC0, 8 bytes long.
 Data: <  l &   > 00 00 6C 88 26 02 00 00 
{3834546} normal block at 0x000002268874C540, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000226886EEF10, 8 bytes long.
 Data: < IW&#138;&   > 90 49 57 8A 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000226886F1340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000226886E5E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000226886F6230, 16 bytes long.
 Data: < fo &           > 18 66 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000226886F5600, 16 bytes long.
 Data: <&#240;eo &           > F0 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000226886EFF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000226886F61E0, 16 bytes long.
 Data: <&#200;eo &           > C8 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000226886F5A60, 16 bytes long.
 Data: <&#160;eo &           > A0 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000226886F6140, 16 bytes long.
 Data: <xeo &           > 78 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000226886F60A0, 16 bytes long.
 Data: <Peo &           > 50 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000226886F4790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000226886F6050, 16 bytes long.
 Data: <&#248;&#181;m &           > F8 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000226886EFD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000226886F6000, 16 bytes long.
 Data: <&#208;&#181;m &           > D0 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000226886F5FB0, 16 bytes long.
 Data: <&#168;&#181;m &           > A8 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000226886F5E70, 16 bytes long.
 Data: < &#181;m &           > 80 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000226886F5560, 16 bytes long.
 Data: <X&#181;m &           > 58 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000226886F5E20, 16 bytes long.
 Data: <0&#181;m &           > 30 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000226886F6190, 16 bytes long.
 Data: < &#181;m &           > 08 B5 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000226886F0210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000226886F5510, 16 bytes long.
 Data: <&#224;&#180;m &           > E0 B4 6D 88 26 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000226886DB4E0, 320 bytes long.
 Data: < Uo &     o &   > 10 55 6F 88 26 02 00 00 10 02 6F 88 26 02 00 00 
{276} normal block at 0x00000226886F5DD0, 16 bytes long.
 Data: <0eo &           > 30 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000226886F5B00, 16 bytes long.
 Data: < eo &           > 08 65 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000226886F01B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000226886F5EC0, 16 bytes long.
 Data: <&#224;do &           > E0 64 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000226886F0270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000226886F5D30, 16 bytes long.
 Data: <(do &           > 28 64 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000226886F5470, 16 bytes long.
 Data: < do &           > 00 64 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000226886F5C40, 16 bytes long.
 Data: <&#216;co &           > D8 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000226886F60F0, 16 bytes long.
 Data: <&#176;co &           > B0 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000226886F5BF0, 16 bytes long.
 Data: < co &           > 88 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000226886F56A0, 16 bytes long.
 Data: <`co &           > 60 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000226886F5CE0, 16 bytes long.
 Data: <&#192;Io &           > C0 49 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000226886F49C0, 40 bytes long.
 Data: <&#224;\o &    zQ&#138;&   > E0 5C 6F 88 26 02 00 00 80 7A 51 8A 26 02 00 00 
{262} normal block at 0x00000226886F5650, 16 bytes long.
 Data: <@co &           > 40 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000226886F5F60, 16 bytes long.
 Data: < co &           > 18 63 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000226886EF7F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000226886F53D0, 16 bytes long.
 Data: <&#240;bo &           > F0 62 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000226886F62F0, 992 bytes long.
 Data: <&#208;So &   &#240;&#247;n &   > D0 53 6F 88 26 02 00 00 F0 F7 6E 88 26 02 00 00 
{94} normal block at 0x00000226886EFB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000226886EEFB0, 16 bytes long.
 Data: < Go &           > 20 47 6F 88 26 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000226886F4720, 40 bytes long.
 Data: <&#176;&#239;n &   P&#251;n &   > B0 EF 6E 88 26 02 00 00 50 FB 6E 88 26 02 00 00 
{71} normal block at 0x00000226886EF6E0, 16 bytes long.
 Data: < &#234;&#215; &#246;           > 80 EA D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000226886EED80, 16 bytes long.
 Data: <@&#233;&#215; &#246;           > 40 E9 D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000226886EF1E0, 16 bytes long.
 Data: <&#248;W&#212; &#246;           > F8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000226886EF690, 16 bytes long.
 Data: <&#216;W&#212; &#246;           > D8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000226886EF5A0, 16 bytes long.
 Data: <P &#212; &#246;           > 50 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000226886EEF60, 16 bytes long.
 Data: <0 &#212; &#246;           > 30 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000226886EF140, 16 bytes long.
 Data: <&#224; &#212; &#246;           > E0 02 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000226886EF370, 16 bytes long.
 Data: <  &#212; &#246;           > 10 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000226886EF2D0, 16 bytes long.
 Data: <p &#212; &#246;           > 70 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000226886EE920, 16 bytes long.
 Data: < &#192;&#210; &#246;           > 18 C0 D2 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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