Task 38657047

Name test_39-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3340_0
Workunit 31600728
Created 24 Oct 2026, 11:16:19 UTC
Sent 24 Oct 2026, 11:21:10 UTC
Report deadline 29 Oct 2026, 11:21:10 UTC
Received 24 Oct 2026, 14:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 17 min 40 sec
CPU time 1 hours 9 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.83 MB
Peak swap size 12.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:50:08 (30460): wrapper (7.9.26016): starting
06:50:08 (30460): 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
06:50:09 (30460): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:50:09 (30460): 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\0\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\0\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
08:04:22 (30460): C:/Windows/system32/cmd.exe exited; CPU time 4159.812500
08:04:22 (30460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 79689159 bytes.
Dumping objects ->
{3835871} normal block at 0x000001B12E135310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001B12C395640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001B12C3954F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001B12C395480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001B12C3956B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001B12E0A6990, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001B12C3BB180, 120 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) : {3835782} normal block at 0x000001B12C38E3E0, 8 bytes long.
 Data: <  u,&#177;   > 00 00 75 2C B1 01 00 00 
{3834849} normal block at 0x000001B12C3BAF40, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001B12C38E700, 8 bytes long.
 Data: <P&#235;&#251;-&#177;   > 50 EB FB 2D B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001B12C3925B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B12C387210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001B12C396DC0, 16 bytes long.
 Data: <xv9,&#177;           > 78 76 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B12C397090, 16 bytes long.
 Data: <Pv9,&#177;           > 50 76 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B12C390E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001B12C396F50, 16 bytes long.
 Data: <(v9,&#177;           > 28 76 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B12C3965A0, 16 bytes long.
 Data: < v9,&#177;           > 00 76 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B12C396C30, 16 bytes long.
 Data: <&#216;u9,&#177;           > D8 75 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B12C396D20, 16 bytes long.
 Data: <&#176;u9,&#177;           > B0 75 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B12C395410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001B12C396550, 16 bytes long.
 Data: < &#251;7,&#177;           > 08 FB 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B12C38FFE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001B12C396500, 16 bytes long.
 Data: <&#224;&#250;7,&#177;           > E0 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B12C396640, 16 bytes long.
 Data: <&#184;&#250;7,&#177;           > B8 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B12C396F00, 16 bytes long.
 Data: < &#250;7,&#177;           > 90 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B12C396320, 16 bytes long.
 Data: <h&#250;7,&#177;           > 68 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B12C396780, 16 bytes long.
 Data: <@&#250;7,&#177;           > 40 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B12C396690, 16 bytes long.
 Data: < &#250;7,&#177;           > 18 FA 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B12C390AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001B12C3963C0, 16 bytes long.
 Data: <&#240;&#249;7,&#177;           > F0 F9 37 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B12C37F9F0, 320 bytes long.
 Data: <&#192;c9,&#177;   &#192; 9,&#177;   > C0 63 39 2C B1 01 00 00 C0 0A 39 2C B1 01 00 00 
{281} normal block at 0x000001B12C396370, 16 bytes long.
 Data: < u9,&#177;           > 90 75 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B12C396460, 16 bytes long.
 Data: <hu9,&#177;           > 68 75 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B12C38FF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001B12C396B40, 16 bytes long.
 Data: <@u9,&#177;           > 40 75 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B12C3902E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001B12C396E60, 16 bytes long.
 Data: < t9,&#177;           > 88 74 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B12C3964B0, 16 bytes long.
 Data: <`t9,&#177;           > 60 74 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B12C396A00, 16 bytes long.
 Data: <8t9,&#177;           > 38 74 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B12C3969B0, 16 bytes long.
 Data: < t9,&#177;           > 10 74 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B12C396AF0, 16 bytes long.
 Data: <&#232;s9,&#177;           > E8 73 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B12C396410, 16 bytes long.
 Data: <&#192;s9,&#177;           > C0 73 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B12C396A50, 16 bytes long.
 Data: < W9,&#177;           > 20 57 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B12C395720, 40 bytes long.
 Data: <Pj9,&#177;    i .&#177;   > 50 6A 39 2C B1 01 00 00 90 69 0A 2E B1 01 00 00 
{267} normal block at 0x000001B12C396870, 16 bytes long.
 Data: <&#160;s9,&#177;           > A0 73 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B12C397130, 16 bytes long.
 Data: <xs9,&#177;           > 78 73 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B12C390A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001B12C3962D0, 16 bytes long.
 Data: <Ps9,&#177;           > 50 73 39 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B12C397350, 992 bytes long.
 Data: <&#208;b9,&#177;   ` 9,&#177;   > D0 62 39 2C B1 01 00 00 60 0A 39 2C B1 01 00 00 
{99} normal block at 0x000001B12C390A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001B12C38E0C0, 16 bytes long.
 Data: <  8,&#177;           > 20 07 38 2C B1 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001B12C380720, 40 bytes long.
 Data: <&#192;&#224;8,&#177;     9,&#177;   > C0 E0 38 2C B1 01 00 00 00 0A 39 2C B1 01 00 00 
{76} normal block at 0x000001B12C38E7A0, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B12C38E7F0, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B12C38DCB0, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B12C38E6B0, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B12C38DBC0, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B12C38E160, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B12C38DB70, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B12C38DEE0, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B12C38DDA0, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B12C38DC10, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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