Task 38699997

Name test_571-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND2046_0
Workunit 31640336
Created 6 Nov 2026, 12:53:32 UTC
Sent 6 Nov 2026, 12:53:37 UTC
Report deadline 11 Nov 2026, 12:53:37 UTC
Received 6 Nov 2026, 14:39:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 26 min 37 sec
CPU time 1 hours 25 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.23 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:13:19 (22096): wrapper (7.9.26016): starting
14:13:19 (22096): 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
14:13:20 (22096): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:13:20 (22096): 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\1\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\1\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
15:39:22 (22096): C:/Windows/system32/cmd.exe exited; CPU time 5120.750000
15:39:22 (22096): 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: 79157473 bytes.
Dumping objects ->
{3835231} normal block at 0x0000016B3F8E95E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000016B3F8E9500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000016B3F8E9260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000016B3F8E9570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000016B3F8E8A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000016B41738F90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000016B4155E1E0, 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) : {3835142} normal block at 0x0000016B3F8BE020, 8 bytes long.
 Data: <  &#223;?k   > 00 00 DF 3F 6B 01 00 00 
{3834545} normal block at 0x0000016B4155E2B0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000016B3F8BDDF0, 8 bytes long.
 Data: <&#176;&#195;&#142;?k   > B0 C3 8E 3F 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016B3F8C0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016B3F8B6410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016B3F8C6080, 16 bytes long.
 Data: <&#168;X&#140;?k           > A8 58 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016B3F8C5D60, 16 bytes long.
 Data: < X&#140;?k           > 80 58 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B3F8BEE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000016B3F8C5AE0, 16 bytes long.
 Data: <XX&#140;?k           > 58 58 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B3F8C6490, 16 bytes long.
 Data: <0X&#140;?k           > 30 58 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B3F8C6940, 16 bytes long.
 Data: < X&#140;?k           > 08 58 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B3F8C6670, 16 bytes long.
 Data: <&#224;W&#140;?k           > E0 57 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B3F8C37C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016B3F8C5A90, 16 bytes long.
 Data: <8&#241;&#138;?k           > 38 F1 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B3F8BF820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016B3F8C6300, 16 bytes long.
 Data: < &#241;&#138;?k           > 10 F1 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B3F8C5C20, 16 bytes long.
 Data: <&#232;&#240;&#138;?k           > E8 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B3F8C6440, 16 bytes long.
 Data: <&#192;&#240;&#138;?k           > C0 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B3F8C63F0, 16 bytes long.
 Data: < &#240;&#138;?k           > 98 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016B3F8C65D0, 16 bytes long.
 Data: <p&#240;&#138;?k           > 70 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B3F8C61C0, 16 bytes long.
 Data: <H&#240;&#138;?k           > 48 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B3F8BF0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016B3F8C5E50, 16 bytes long.
 Data: < &#240;&#138;?k           > 20 F0 8A 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B3F8AF020, 320 bytes long.
 Data: <P^&#140;?k   &#160;&#240;&#139;?k   > 50 5E 8C 3F 6B 01 00 00 A0 F0 8B 3F 6B 01 00 00 
{277} normal block at 0x0000016B3F8C6580, 16 bytes long.
 Data: <&#192;W&#140;?k           > C0 57 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B3F8C67B0, 16 bytes long.
 Data: < W&#140;?k           > 98 57 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B3F8BF640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016B3F8C5B30, 16 bytes long.
 Data: <pW&#140;?k           > 70 57 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B3F8BFA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016B3F8C6210, 16 bytes long.
 Data: <&#184;V&#140;?k           > B8 56 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B3F8C6350, 16 bytes long.
 Data: < V&#140;?k           > 90 56 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B3F8C64E0, 16 bytes long.
 Data: <hV&#140;?k           > 68 56 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B3F8C5EF0, 16 bytes long.
 Data: <@V&#140;?k           > 40 56 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B3F8C63A0, 16 bytes long.
 Data: < V&#140;?k           > 18 56 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B3F8BD8A0, 16 bytes long.
 Data: <&#240;U&#140;?k           > F0 55 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B3F8BD300, 16 bytes long.
 Data: <&#240;9&#140;?k           > F0 39 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B3F8C39F0, 40 bytes long.
 Data: < &#211;&#139;?k     sAk   > 00 D3 8B 3F 6B 01 00 00 90 8F 73 41 6B 01 00 00 
{263} normal block at 0x0000016B3F8BE160, 16 bytes long.
 Data: <&#208;U&#140;?k           > D0 55 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B3F8BDB70, 16 bytes long.
 Data: <&#168;U&#140;?k           > A8 55 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016B3F8BF3A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016B3F8BE070, 16 bytes long.
 Data: < U&#140;?k           > 80 55 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016B3F8C5580, 992 bytes long.
 Data: <p&#224;&#139;?k   &#160;&#243;&#139;?k   > 70 E0 8B 3F 6B 01 00 00 A0 F3 8B 3F 6B 01 00 00 
{95} normal block at 0x0000016B3F8BF760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016B3F8BD940, 16 bytes long.
 Data: < 9&#140;?k           > 80 39 8C 3F 6B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016B3F8C3980, 40 bytes long.
 Data: <@&#217;&#139;?k   `&#247;&#139;?k   > 40 D9 8B 3F 6B 01 00 00 60 F7 8B 3F 6B 01 00 00 
{72} normal block at 0x0000016B3F8BDAD0, 16 bytes long.
 Data: < &#234;&#252; &#246;           > 80 EA FC 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016B3F8BD710, 16 bytes long.
 Data: <@&#233;&#252; &#246;           > 40 E9 FC 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016B3F8BD760, 16 bytes long.
 Data: <&#248;W&#249; &#246;           > F8 57 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016B3F8BDE90, 16 bytes long.
 Data: <&#216;W&#249; &#246;           > D8 57 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016B3F8BE0C0, 16 bytes long.
 Data: <P &#249; &#246;           > 50 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016B3F8BDD00, 16 bytes long.
 Data: <0 &#249; &#246;           > 30 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B3F8BD440, 16 bytes long.
 Data: <&#224; &#249; &#246;           > E0 02 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B3F8BE110, 16 bytes long.
 Data: <  &#249; &#246;           > 10 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B3F8BDB20, 16 bytes long.
 Data: <p &#249; &#246;           > 70 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B3F8BDC60, 16 bytes long.
 Data: < &#192;&#247; &#246;           > 18 C0 F7 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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