Task 38667676

Name test_697-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND2065_0
Workunit 31610277
Created 25 Oct 2026, 8:57:52 UTC
Sent 25 Oct 2026, 8:57:59 UTC
Report deadline 30 Oct 2026, 8:57:59 UTC
Received 25 Oct 2026, 17:09:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638552
Run time 1 hours 29 min 16 sec
CPU time 1 hours 25 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,047.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.64 MB
Peak swap size 12.98 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:00:57 (21756): wrapper (7.9.26016): starting
02:00:57 (21756): 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
02:00:58 (21756): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:00:58 (21756): 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\17\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\17\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.
09:11:03 (21920): wrapper (7.9.26016): starting
09:11:03 (21920): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\17\tmp already exists.
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
10:08:47 (21920): C:/Windows/system32/cmd.exe exited; CPU time 3413.218750
10:08:47 (21920): 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: 63989343 bytes.
Dumping objects ->
{3850210} normal block at 0x000001C1FD5A5430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850199} normal block at 0x000001C1FD5A4FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850188} normal block at 0x000001C1FD5A5350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850177} normal block at 0x000001C1FD5A4F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850166} normal block at 0x000001C1FD5A53C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850135} normal block at 0x000001C1FF23A440, 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) : {3850122} normal block at 0x000001C1FD59E210, 8 bytes long.
 Data: <  &#150;&#253;&#193;   > 00 00 96 FD C1 01 00 00 
{3848652} normal block at 0x000001C1FD59E5D0, 8 bytes long.
 Data: < IZ&#253;&#193;   > 80 49 5A FD C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C1FD5A1E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C1FD596CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C1FD5A5EC0, 16 bytes long.
 Data: <(oZ&#253;&#193;           > 28 6F 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C1FD5A6AF0, 16 bytes long.
 Data: < oZ&#253;&#193;           > 00 6F 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C1FD5A0040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C1FD5A63C0, 16 bytes long.
 Data: <&#216;nZ&#253;&#193;           > D8 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C1FD5A62D0, 16 bytes long.
 Data: <&#176;nZ&#253;&#193;           > B0 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C1FD5A5E70, 16 bytes long.
 Data: < nZ&#253;&#193;           > 88 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C1FD5A6A00, 16 bytes long.
 Data: <`nZ&#253;&#193;           > 60 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C1FD5A5040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C1FD5A6190, 16 bytes long.
 Data: < &#248;X&#253;&#193;           > 88 F8 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C1FD5A0220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C1FD5A6690, 16 bytes long.
 Data: <`&#248;X&#253;&#193;           > 60 F8 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C1FD5A60F0, 16 bytes long.
 Data: <8&#248;X&#253;&#193;           > 38 F8 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C1FD5A6780, 16 bytes long.
 Data: < &#248;X&#253;&#193;           > 10 F8 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C1FD5A5C90, 16 bytes long.
 Data: <&#232;&#247;X&#253;&#193;           > E8 F7 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C1FD5A6320, 16 bytes long.
 Data: <&#192;&#247;X&#253;&#193;           > C0 F7 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C1FD5A6280, 16 bytes long.
 Data: < &#247;X&#253;&#193;           > 98 F7 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1FD59FC20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C1FD5A6B90, 16 bytes long.
 Data: <p&#247;X&#253;&#193;           > 70 F7 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C1FD58F770, 320 bytes long.
 Data: < kZ&#253;&#193;    &#252;Y&#253;&#193;   > 90 6B 5A FD C1 01 00 00 20 FC 59 FD C1 01 00 00 
{280} normal block at 0x000001C1FD5A6140, 16 bytes long.
 Data: <@nZ&#253;&#193;           > 40 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C1FD5A65A0, 16 bytes long.
 Data: < nZ&#253;&#193;           > 18 6E 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C1FD59FB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C1FD5A6500, 16 bytes long.
 Data: <&#240;mZ&#253;&#193;           > F0 6D 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1FD59FEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C1FD5A5D80, 16 bytes long.
 Data: <8mZ&#253;&#193;           > 38 6D 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C1FD5A60A0, 16 bytes long.
 Data: < mZ&#253;&#193;           > 10 6D 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1FD5A6230, 16 bytes long.
 Data: <&#232;lZ&#253;&#193;           > E8 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C1FD5A6910, 16 bytes long.
 Data: <&#192;lZ&#253;&#193;           > C0 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C1FD5A61E0, 16 bytes long.
 Data: < lZ&#253;&#193;           > 98 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C1FD5A69B0, 16 bytes long.
 Data: <plZ&#253;&#193;           > 70 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C1FD5A66E0, 16 bytes long.
 Data: < UZ&#253;&#193;           > 10 55 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1FD5A5510, 40 bytes long.
 Data: <&#224;fZ&#253;&#193;   @&#164;#&#255;&#193;   > E0 66 5A FD C1 01 00 00 40 A4 23 FF C1 01 00 00 
{266} normal block at 0x000001C1FD5A5C40, 16 bytes long.
 Data: <PlZ&#253;&#193;           > 50 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C1FD5A6AA0, 16 bytes long.
 Data: <(lZ&#253;&#193;           > 28 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C1FD59F980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C1FD5A6A50, 16 bytes long.
 Data: < lZ&#253;&#193;           > 00 6C 5A FD C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C1FD5A6C00, 992 bytes long.
 Data: <PjZ&#253;&#193;    &#249;Y&#253;&#193;   > 50 6A 5A FD C1 01 00 00 80 F9 59 FD C1 01 00 00 
{98} normal block at 0x000001C1FD59F680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C1FD59DE00, 16 bytes long.
 Data: <&#176;&#233;X&#253;&#193;           > B0 E9 58 FD C1 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C1FD58E9B0, 40 bytes long.
 Data: < &#222;Y&#253;&#193;    &#246;Y&#253;&#193;   > 00 DE 59 FD C1 01 00 00 80 F6 59 FD C1 01 00 00 
{75} normal block at 0x000001C1FD59D9F0, 16 bytes long.
 Data: < &#234;&#192;&#197;&#246;           > 80 EA C0 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C1FD59E580, 16 bytes long.
 Data: <@&#233;&#192;&#197;&#246;           > 40 E9 C0 C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C1FD59E260, 16 bytes long.
 Data: <&#248;W&#189;&#197;&#246;           > F8 57 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C1FD59DD60, 16 bytes long.
 Data: <&#216;W&#189;&#197;&#246;           > D8 57 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C1FD59DD10, 16 bytes long.
 Data: <P &#189;&#197;&#246;           > 50 04 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C1FD59D9A0, 16 bytes long.
 Data: <0 &#189;&#197;&#246;           > 30 04 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C1FD59E4E0, 16 bytes long.
 Data: <&#224; &#189;&#197;&#246;           > E0 02 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C1FD59DC70, 16 bytes long.
 Data: <  &#189;&#197;&#246;           > 10 04 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C1FD59DC20, 16 bytes long.
 Data: <p &#189;&#197;&#246;           > 70 04 BD C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C1FD59E530, 16 bytes long.
 Data: < &#192;&#187;&#197;&#246;           > 18 C0 BB C5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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