Task 38687450

Name test_105-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND9917_0
Workunit 31628840
Created 28 Oct 2026, 7:53:45 UTC
Sent 28 Oct 2026, 7:53:51 UTC
Report deadline 2 Nov 2026, 7:53:51 UTC
Received 28 Oct 2026, 10:51:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615987
Run time 1 hours 22 min 30 sec
CPU time 57 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.02 MB
Peak swap size 2.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:30:47 (7672): wrapper (7.9.26016): starting
10:30:47 (7672): 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
10:30:50 (7672): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:30:50 (7672): 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\2\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\2\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
11:50:06 (7672): C:/Windows/system32/cmd.exe exited; CPU time 3473.703125
11:50:18 (7672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
776 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: 50176640 bytes.
Dumping objects ->
{3835248} normal block at 0x0000029D63231020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000029D63231100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000029D63230F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x0000029D63231560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000029D63230C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x0000029D633B32E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x0000029D618C3100, 260 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) : {3835159} normal block at 0x0000029D618B7020, 8 bytes long.
 Data: <  &#137;a&#157;   > 00 00 89 61 9D 02 00 00 
{3834558} normal block at 0x0000029D618C2230, 260 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000029D618B6EE0, 8 bytes long.
 Data: <P+Dc&#157;   > 50 2B 44 63 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000029D618C2370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029D618AC7A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000029D618C3590, 16 bytes long.
 Data: <&#168;E&#140;a&#157;           > A8 45 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029D618C3FE0, 16 bytes long.
 Data: < E&#140;a&#157;           > 80 45 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029D618BD5B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000029D618C34F0, 16 bytes long.
 Data: <XE&#140;a&#157;           > 58 45 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029D618C3F90, 16 bytes long.
 Data: <0E&#140;a&#157;           > 30 45 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029D618C3EA0, 16 bytes long.
 Data: < E&#140;a&#157;           > 08 45 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029D618C34A0, 16 bytes long.
 Data: <&#224;D&#140;a&#157;           > E0 44 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029D618BC860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000029D618C3950, 16 bytes long.
 Data: < [&#138;a&#157;           > 18 5B 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029D618BD310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000029D618C3900, 16 bytes long.
 Data: <&#240;Z&#138;a&#157;           > F0 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029D618C3360, 16 bytes long.
 Data: <&#200;Z&#138;a&#157;           > C8 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029D618C3AE0, 16 bytes long.
 Data: <&#160;Z&#138;a&#157;           > A0 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029D618C32C0, 16 bytes long.
 Data: <xZ&#138;a&#157;           > 78 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029D618C38B0, 16 bytes long.
 Data: <PZ&#138;a&#157;           > 50 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029D618C40D0, 16 bytes long.
 Data: <(Z&#138;a&#157;           > 28 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029D618BDB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000029D618C41C0, 16 bytes long.
 Data: < Z&#138;a&#157;           > 00 5A 8A 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029D618A5A00, 320 bytes long.
 Data: <&#192;A&#140;a&#157;   P&#219;&#139;a&#157;   > C0 41 8C 61 9D 02 00 00 50 DB 8B 61 9D 02 00 00 
{272} normal block at 0x0000029D618C3A40, 16 bytes long.
 Data: <&#192;D&#140;a&#157;           > C0 44 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029D618C37C0, 16 bytes long.
 Data: < D&#140;a&#157;           > 98 44 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029D618BD7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000029D618C4170, 16 bytes long.
 Data: <pD&#140;a&#157;           > 70 44 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029D618BD6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000029D618C3450, 16 bytes long.
 Data: <&#184;C&#140;a&#157;           > B8 43 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029D618C33B0, 16 bytes long.
 Data: < C&#140;a&#157;           > 90 43 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029D618C3770, 16 bytes long.
 Data: <hC&#140;a&#157;           > 68 43 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029D618C3F40, 16 bytes long.
 Data: <@C&#140;a&#157;           > 40 43 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029D618C3E50, 16 bytes long.
 Data: < C&#140;a&#157;           > 18 43 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029D618C3310, 16 bytes long.
 Data: <&#240;B&#140;a&#157;           > F0 42 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029D618C3CC0, 16 bytes long.
 Data: <&#224;&#203;&#139;a&#157;           > E0 CB 8B 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029D618BCBE0, 40 bytes long.
 Data: <&#192;<&#140;a&#157;   &#224;2;c&#157;   > C0 3C 8C 61 9D 02 00 00 E0 32 3B 63 9D 02 00 00 
{258} normal block at 0x0000029D618C39F0, 16 bytes long.
 Data: <&#208;B&#140;a&#157;           > D0 42 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029D618C3E00, 16 bytes long.
 Data: <&#168;B&#140;a&#157;           > A8 42 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029D618BDA30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000029D618C4080, 16 bytes long.
 Data: < B&#140;a&#157;           > 80 42 8C 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029D618C4280, 992 bytes long.
 Data: < @&#140;a&#157;   0&#218;&#139;a&#157;   > 80 40 8C 61 9D 02 00 00 30 DA 8B 61 9D 02 00 00 
{90} normal block at 0x0000029D618BCE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000029D618B6440, 16 bytes long.
 Data: < &#202;&#139;a&#157;           > 90 CA 8B 61 9D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000029D618BCA90, 40 bytes long.
 Data: <@d&#139;a&#157;    &#206;&#139;a&#157;   > 40 64 8B 61 9D 02 00 00 90 CE 8B 61 9D 02 00 00 
{67} normal block at 0x0000029D618B6A30, 16 bytes long.
 Data: < &#234;&#149;C&#246;           > 80 EA 95 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029D618B6620, 16 bytes long.
 Data: <@&#233;&#149;C&#246;           > 40 E9 95 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029D618B6E40, 16 bytes long.
 Data: <&#248;W&#146;C&#246;           > F8 57 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029D618B69E0, 16 bytes long.
 Data: <&#216;W&#146;C&#246;           > D8 57 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029D618B6B70, 16 bytes long.
 Data: <P &#146;C&#246;           > 50 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029D618B71B0, 16 bytes long.
 Data: <0 &#146;C&#246;           > 30 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029D618B63F0, 16 bytes long.
 Data: <&#224; &#146;C&#246;           > E0 02 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029D618B68F0, 16 bytes long.
 Data: <  &#146;C&#246;           > 10 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029D618B6DA0, 16 bytes long.
 Data: <p &#146;C&#246;           > 70 04 92 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029D618B63A0, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 90 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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