Task 38689238

Name test_861-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND0987_0
Workunit 31630507
Created 28 Oct 2026, 19:27:05 UTC
Sent 28 Oct 2026, 19:27:09 UTC
Report deadline 2 Nov 2026, 19:27:09 UTC
Received 28 Oct 2026, 19:53:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652922
Run time 19 min 3 sec
CPU time 17 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.30 MB
Peak swap size 8.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:35:18 (24724): wrapper (7.9.26016): starting
14:35:18 (24724): 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
14:35:19 (24724): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:35:19 (24724): 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\11\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\11\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
14:53:15 (24724): C:/Windows/system32/cmd.exe exited; CPU time 1049.562500
14:53:15 (24724): 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: 21631401 bytes.
Dumping objects ->
{3835250} normal block at 0x000002BE69B8CE40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002BE67CB4870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002BE67CB4800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000002BE67CB4790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002BE67CB4720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002BE69BDAB40, 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) : {3835162} normal block at 0x000002BE67CAF420, 8 bytes long.
 Data: <  )h&#190;   > 00 00 29 68 BE 02 00 00 
{3833961} normal block at 0x000002BE67CAE700, 8 bytes long.
 Data: <&#176;&#227;&#158;i&#190;   > B0 E3 9E 69 BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BE67CB0EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BE67CA5D20, 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 0x000002BE67CB54F0, 16 bytes long.
 Data: <&#232;f&#203;g&#190;           > E8 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BE67CB5D10, 16 bytes long.
 Data: <&#192;f&#203;g&#190;           > C0 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BE67CAFE90, 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 0x000002BE67CB5CC0, 16 bytes long.
 Data: < f&#203;g&#190;           > 98 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BE67CB6030, 16 bytes long.
 Data: <pf&#203;g&#190;           > 70 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BE67CB5C20, 16 bytes long.
 Data: <Hf&#203;g&#190;           > 48 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BE67CB5BD0, 16 bytes long.
 Data: < f&#203;g&#190;           > 20 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BE67CB4B80, 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 0x000002BE67CB5B80, 16 bytes long.
 Data: <h&#229;&#202;g&#190;           > 68 E5 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BE67CAF950, 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 0x000002BE67CB59F0, 16 bytes long.
 Data: <@&#229;&#202;g&#190;           > 40 E5 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BE67CB5E50, 16 bytes long.
 Data: < &#229;&#202;g&#190;           > 18 E5 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BE67CB5E00, 16 bytes long.
 Data: <&#240;&#228;&#202;g&#190;           > F0 E4 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BE67CB59A0, 16 bytes long.
 Data: <&#200;&#228;&#202;g&#190;           > C8 E4 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BE67CB5950, 16 bytes long.
 Data: <&#160;&#228;&#202;g&#190;           > A0 E4 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BE67CB5C70, 16 bytes long.
 Data: <x&#228;&#202;g&#190;           > 78 E4 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BE67CAF8F0, 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 0x000002BE67CB5B30, 16 bytes long.
 Data: <P&#228;&#202;g&#190;           > 50 E4 CA 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BE67CAE450, 320 bytes long.
 Data: <0[&#203;g&#190;   &#240;&#248;&#202;g&#190;   > 30 5B CB 67 BE 02 00 00 F0 F8 CA 67 BE 02 00 00 
{276} normal block at 0x000002BE67CB54A0, 16 bytes long.
 Data: < f&#203;g&#190;           > 00 66 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BE67CB5A40, 16 bytes long.
 Data: <&#216;e&#203;g&#190;           > D8 65 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BE67CAFAD0, 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 0x000002BE67CB6210, 16 bytes long.
 Data: <&#176;e&#203;g&#190;           > B0 65 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BE67CAF890, 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 0x000002BE67CB58B0, 16 bytes long.
 Data: <&#248;d&#203;g&#190;           > F8 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BE67CB5DB0, 16 bytes long.
 Data: <&#208;d&#203;g&#190;           > D0 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BE67CB5FE0, 16 bytes long.
 Data: <&#168;d&#203;g&#190;           > A8 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BE67CB5A90, 16 bytes long.
 Data: < d&#203;g&#190;           > 80 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BE67CB5F90, 16 bytes long.
 Data: <Xd&#203;g&#190;           > 58 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BE67CB5900, 16 bytes long.
 Data: <0d&#203;g&#190;           > 30 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BE67CB5860, 16 bytes long.
 Data: <&#192;I&#203;g&#190;           > C0 49 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BE67CB49C0, 40 bytes long.
 Data: <`X&#203;g&#190;   @&#171;&#189;i&#190;   > 60 58 CB 67 BE 02 00 00 40 AB BD 69 BE 02 00 00 
{262} normal block at 0x000002BE67CB5EF0, 16 bytes long.
 Data: < d&#203;g&#190;           > 10 64 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BE67CB5810, 16 bytes long.
 Data: <&#232;c&#203;g&#190;           > E8 63 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BE67CB0370, 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 0x000002BE67CB5AE0, 16 bytes long.
 Data: <&#192;c&#203;g&#190;           > C0 63 CB 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BE67CB63C0, 992 bytes long.
 Data: <&#224;Z&#203;g&#190;   p &#203;g&#190;   > E0 5A CB 67 BE 02 00 00 70 03 CB 67 BE 02 00 00 
{94} normal block at 0x000002BE67CAF830, 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 0x000002BE67CAEE30, 16 bytes long.
 Data: <&#176;&#237;&#201;g&#190;           > B0 ED C9 67 BE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002BE67C9EDB0, 40 bytes long.
 Data: <0&#238;&#202;g&#190;   0&#248;&#202;g&#190;   > 30 EE CA 67 BE 02 00 00 30 F8 CA 67 BE 02 00 00 
{71} normal block at 0x000002BE67CAF150, 16 bytes long.
 Data: < &#234; Z&#246;           > 80 EA 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BE67CAEED0, 16 bytes long.
 Data: <@&#233; Z&#246;           > 40 E9 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BE67CAEE80, 16 bytes long.
 Data: <&#248;W Z&#246;           > F8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BE67CAF0B0, 16 bytes long.
 Data: <&#216;W Z&#246;           > D8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BE67CAE980, 16 bytes long.
 Data: <P  Z&#246;           > 50 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BE67CAF4C0, 16 bytes long.
 Data: <0  Z&#246;           > 30 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BE67CAEB60, 16 bytes long.
 Data: <&#224;  Z&#246;           > E0 02 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BE67CAEA70, 16 bytes long.
 Data: <   Z&#246;           > 10 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BE67CAEDE0, 16 bytes long.
 Data: <p  Z&#246;           > 70 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BE67CAEB10, 16 bytes long.
 Data: < &#192; Z&#246;           > 18 C0 12 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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