Task 38676887

Name test_443-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4852_0
Workunit 31618778
Created 26 Oct 2026, 12:37:09 UTC
Sent 26 Oct 2026, 12:37:11 UTC
Report deadline 31 Oct 2026, 12:37:11 UTC
Received 26 Oct 2026, 16:57:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 59 min 22 sec
CPU time 52 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,533.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.92 MB
Peak swap size 18.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:59:14 (9792): wrapper (7.9.26016): starting
17:59:14 (9792): 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
17:59:17 (9792): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:59:17 (9792): 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\48\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\48\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
18:56:46 (9792): C:/Windows/system32/cmd.exe exited; CPU time 3123.609375
18:56:46 (9792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 62615541 bytes.
Dumping objects ->
{3835246} normal block at 0x000001B1792E9350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001B1792E9200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001B1792E8E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x000001B1792E9430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001B1792E8A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000001B17B0C7DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001B1792AE2C0, 180 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) : {3835157} normal block at 0x000001B1792B8F60, 8 bytes long.
 Data: <  &y&#177;   > 00 00 26 79 B1 01 00 00 
{3834550} normal block at 0x000001B1792AEA40, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001B1792B96E0, 8 bytes long.
 Data: <&#208;&#221;9y&#177;   > D0 DD 39 79 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B1792C2EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B1792AA790, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001B1792C4020, 16 bytes long.
 Data: < c,y&#177;           > 88 63 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B1792C4C50, 16 bytes long.
 Data: <`c,y&#177;           > 60 63 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B1792BEDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001B1792C4890, 16 bytes long.
 Data: <8c,y&#177;           > 38 63 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B1792C4430, 16 bytes long.
 Data: < c,y&#177;           > 10 63 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B1792C3F80, 16 bytes long.
 Data: <&#232;b,y&#177;           > E8 62 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B1792C47F0, 16 bytes long.
 Data: <&#192;b,y&#177;           > C0 62 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B1792BDF80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001B1792C4C00, 16 bytes long.
 Data: <x=,y&#177;           > 78 3D 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1792BF280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001B1792C4D90, 16 bytes long.
 Data: <P=,y&#177;           > 50 3D 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B1792C3FD0, 16 bytes long.
 Data: <(=,y&#177;           > 28 3D 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B1792C4B60, 16 bytes long.
 Data: < =,y&#177;           > 00 3D 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B1792C4CA0, 16 bytes long.
 Data: <&#216;<,y&#177;           > D8 3C 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B1792C4B10, 16 bytes long.
 Data: <&#176;<,y&#177;           > B0 3C 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B1792C3F30, 16 bytes long.
 Data: < <,y&#177;           > 88 3C 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B1792BED40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001B1792C3EE0, 16 bytes long.
 Data: <`<,y&#177;           > 60 3C 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B1792C3C60, 320 bytes long.
 Data: <&#224;>,y&#177;   @&#237;+y&#177;   > E0 3E 2C 79 B1 01 00 00 40 ED 2B 79 B1 01 00 00 
{269} normal block at 0x000001B1792C4D40, 16 bytes long.
 Data: <&#160;b,y&#177;           > A0 62 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B1792C4980, 16 bytes long.
 Data: <xb,y&#177;           > 78 62 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B1792BF5E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001B1792C4570, 16 bytes long.
 Data: <Pb,y&#177;           > 50 62 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1792BF940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001B1792C42A0, 16 bytes long.
 Data: < a,y&#177;           > 98 61 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B1792C4BB0, 16 bytes long.
 Data: <pa,y&#177;           > 70 61 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B1792C4E30, 16 bytes long.
 Data: <Ha,y&#177;           > 48 61 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B1792C48E0, 16 bytes long.
 Data: < a,y&#177;           > 20 61 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B1792C4DE0, 16 bytes long.
 Data: <&#248;`,y&#177;           > F8 60 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B1792C4930, 16 bytes long.
 Data: <&#208;`,y&#177;           > D0 60 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B1792C4070, 16 bytes long.
 Data: < &#223;+y&#177;           > 10 DF 2B 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B1792BDF10, 40 bytes long.
 Data: <p@,y&#177;   &#192;} {&#177;   > 70 40 2C 79 B1 01 00 00 C0 7D 0C 7B B1 01 00 00 
{255} normal block at 0x000001B1792C4750, 16 bytes long.
 Data: <&#176;`,y&#177;           > B0 60 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B1792C4AC0, 16 bytes long.
 Data: < `,y&#177;           > 88 60 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B1792BFA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001B1792C4A20, 16 bytes long.
 Data: <``,y&#177;           > 60 60 2C 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B1792C6060, 992 bytes long.
 Data: < J,y&#177;    &#250;+y&#177;   > 20 4A 2C 79 B1 01 00 00 00 FA 2B 79 B1 01 00 00 
{87} normal block at 0x000001B1792BF040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001B1792B8E20, 16 bytes long.
 Data: <&#176;&#218;+y&#177;           > B0 DA 2B 79 B1 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001B1792BDAB0, 40 bytes long.
 Data: < &#142;+y&#177;   @&#240;+y&#177;   > 20 8E 2B 79 B1 01 00 00 40 F0 2B 79 B1 01 00 00 
{64} normal block at 0x000001B1792B9190, 16 bytes long.
 Data: <&#128;&#234;&#239;'&#246;           > 80 EA EF 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B1792B93C0, 16 bytes long.
 Data: <@&#233;&#239;'&#246;           > 40 E9 EF 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B1792B8B50, 16 bytes long.
 Data: <&#248;W&#236;'&#246;           > F8 57 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B1792B8E70, 16 bytes long.
 Data: <&#216;W&#236;'&#246;           > D8 57 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B1792B8DD0, 16 bytes long.
 Data: <P &#236;'&#246;           > 50 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B1792B8FB0, 16 bytes long.
 Data: <0 &#236;'&#246;           > 30 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B1792B8C40, 16 bytes long.
 Data: <&#224; &#236;'&#246;           > E0 02 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B1792B9550, 16 bytes long.
 Data: <  &#236;'&#246;           > 10 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B1792B9AA0, 16 bytes long.
 Data: <p &#236;'&#246;           > 70 04 EC 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B1792B9730, 16 bytes long.
 Data: < &#192;&#234;'&#246;           > 18 C0 EA 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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