Task 38667523

Name test_41-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND4048_0
Workunit 31610141
Created 25 Oct 2026, 8:21:32 UTC
Sent 25 Oct 2026, 8:21:41 UTC
Report deadline 30 Oct 2026, 8:21:41 UTC
Received 25 Oct 2026, 8:44:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 22 min 15 sec
CPU time 15 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.59 MB
Peak swap size 8.50 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:22:43 (109932): wrapper (7.9.26016): starting
01:22:43 (109932): 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
01:22:44 (109932): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:22:44 (109932): 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.
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
01:44:06 (109932): C:/Windows/system32/cmd.exe exited; CPU time 943.265625
01:44:06 (109932): 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: 28671383 bytes.
Dumping objects ->
{3835198} normal block at 0x0000017C71A60ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000017C71A615D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000017C71A60DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x0000017C71A61480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000017C71A613A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x0000017C71B2BF30, 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) : {3835110} normal block at 0x0000017C6FF1AE20, 8 bytes long.
 Data: <  &#167;q|   > 00 00 A7 71 7C 01 00 00 
{3833959} normal block at 0x0000017C6FF1AA60, 8 bytes long.
 Data: <&#192; &#171;q|   > C0 00 AB 71 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017C6FF0F2D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017C6FF0BFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000017C6FF23110, 16 bytes long.
 Data: <&#168;B&#242;o|           > A8 42 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017C6FF22F80, 16 bytes long.
 Data: < B&#242;o|           > 80 42 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017C6FF1CEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000017C6FF23340, 16 bytes long.
 Data: <XB&#242;o|           > 58 42 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017C6FF22F30, 16 bytes long.
 Data: <0B&#242;o|           > 30 42 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C6FF23930, 16 bytes long.
 Data: < B&#242;o|           > 08 42 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017C6FF22DA0, 16 bytes long.
 Data: <&#224;A&#242;o|           > E0 41 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C6FF1ECC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000017C6FF235C0, 16 bytes long.
 Data: <h&#223;&#240;o|           > 68 DF F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017C6FF1D370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000017C6FF22BC0, 16 bytes long.
 Data: <@&#223;&#240;o|           > 40 DF F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C6FF236B0, 16 bytes long.
 Data: < &#223;&#240;o|           > 18 DF F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C6FF23890, 16 bytes long.
 Data: <&#240;&#222;&#240;o|           > F0 DE F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017C6FF237F0, 16 bytes long.
 Data: <&#200;&#222;&#240;o|           > C8 DE F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C6FF23480, 16 bytes long.
 Data: <&#160;&#222;&#240;o|           > A0 DE F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017C6FF22EE0, 16 bytes long.
 Data: <x&#222;&#240;o|           > 78 DE F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017C6FF1CCB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000017C6FF23430, 16 bytes long.
 Data: <P&#222;&#240;o|           > 50 DE F0 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017C6FF0DE50, 320 bytes long.
 Data: <04&#242;o|   &#176;&#204;&#241;o|   > 30 34 F2 6F 7C 01 00 00 B0 CC F1 6F 7C 01 00 00 
{275} normal block at 0x0000017C6FF231B0, 16 bytes long.
 Data: <&#192;A&#242;o|           > C0 41 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017C6FF233E0, 16 bytes long.
 Data: < A&#242;o|           > 98 41 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C6FF1CE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000017C6FF232F0, 16 bytes long.
 Data: <pA&#242;o|           > 70 41 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017C6FF1D070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000017C6FF23070, 16 bytes long.
 Data: <&#184;@&#242;o|           > B8 40 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017C6FF22C10, 16 bytes long.
 Data: < @&#242;o|           > 90 40 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C6FF230C0, 16 bytes long.
 Data: <h@&#242;o|           > 68 40 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017C6FF23570, 16 bytes long.
 Data: <@@&#242;o|           > 40 40 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017C6FF22C60, 16 bytes long.
 Data: < @&#242;o|           > 18 40 F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C6FF23700, 16 bytes long.
 Data: <&#240;?&#242;o|           > F0 3F F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C6FF22E90, 16 bytes long.
 Data: < &#238;&#241;o|           > 10 EE F1 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017C6FF1EE10, 40 bytes long.
 Data: < .&#242;o|   0&#191;&#178;q|   > 90 2E F2 6F 7C 01 00 00 30 BF B2 71 7C 01 00 00 
{261} normal block at 0x0000017C6FF22E40, 16 bytes long.
 Data: <&#208;?&#242;o|           > D0 3F F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017C6FF23B10, 16 bytes long.
 Data: <&#168;?&#242;o|           > A8 3F F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017C6FF1CE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000017C6FF232A0, 16 bytes long.
 Data: < ?&#242;o|           > 80 3F F2 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017C6FF23F80, 992 bytes long.
 Data: <&#160;2&#242;o|   0&#206;&#241;o|   > A0 32 F2 6F 7C 01 00 00 30 CE F1 6F 7C 01 00 00 
{93} normal block at 0x0000017C6FF1D970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000017C6FF1ADD0, 16 bytes long.
 Data: < &#234;&#241;o|           > 90 EA F1 6F 7C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000017C6FF1EA90, 40 bytes long.
 Data: <&#208;&#173;&#241;o|   p&#217;&#241;o|   > D0 AD F1 6F 7C 01 00 00 70 D9 F1 6F 7C 01 00 00 
{70} normal block at 0x0000017C6FF1B2D0, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017C6FF1B730, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017C6FF1B7D0, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017C6FF1B230, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017C6FF1AE70, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017C6FF1ABF0, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017C6FF1AFB0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017C6FF1ABA0, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017C6FF1B280, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017C6FF1B1E0, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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