Task 38661720

Name test_1518-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0520_0
Workunit 31605110
Created 24 Oct 2026, 16:11:48 UTC
Sent 24 Oct 2026, 16:20:46 UTC
Report deadline 29 Oct 2026, 16:20:46 UTC
Received 24 Oct 2026, 21:11:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654777
Run time 29 min 33 sec
CPU time 26 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.61 MB
Peak swap size 13.06 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:53:35 (19632): wrapper (7.9.26016): starting
17:53:35 (19632): 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
17:53:37 (19632): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:53:37 (19632): 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
18:21:52 (19632): C:/Windows/system32/cmd.exe exited; CPU time 1596.140625
18:21:52 (19632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 26134103 bytes.
Dumping objects ->
{3835236} normal block at 0x000001D1FD91D5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001D1FD91DD50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D1FD91D500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001D1FBAD4DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001D1FBAD4D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001D1FD967100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001D1FBB2B1C0, 141 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) : {3835147} normal block at 0x000001D1FBACF640, 8 bytes long.
 Data: <   &#252;&#209;   > 00 00 0A FC D1 01 00 00 
{3834546} normal block at 0x000001D1FBB2C060, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D1FBACE7E0, 8 bytes long.
 Data: < I&#156;&#253;&#209;   > 90 49 9C FD D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D1FBAD0A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D1FBAC6C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D1FBAD5D80, 16 bytes long.
 Data: < f&#173;&#251;&#209;           > 18 66 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1FBAD5650, 16 bytes long.
 Data: <&#240;e&#173;&#251;&#209;           > F0 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1FBAD0570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D1FBAD5920, 16 bytes long.
 Data: <&#200;e&#173;&#251;&#209;           > C8 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1FBAD5600, 16 bytes long.
 Data: <&#160;e&#173;&#251;&#209;           > A0 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1FBAD58D0, 16 bytes long.
 Data: <xe&#173;&#251;&#209;           > 78 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D1FBAD6140, 16 bytes long.
 Data: <Pe&#173;&#251;&#209;           > 50 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1FBAD4C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D1FBAD5EC0, 16 bytes long.
 Data: <&#248;&#181;&#171;&#251;&#209;           > F8 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1FBACFD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D1FBAD5C40, 16 bytes long.
 Data: <&#208;&#181;&#171;&#251;&#209;           > D0 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1FBAD6190, 16 bytes long.
 Data: <&#168;&#181;&#171;&#251;&#209;           > A8 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D1FBAD55B0, 16 bytes long.
 Data: < &#181;&#171;&#251;&#209;           > 80 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1FBAD5560, 16 bytes long.
 Data: <X&#181;&#171;&#251;&#209;           > 58 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1FBAD5E70, 16 bytes long.
 Data: <0&#181;&#171;&#251;&#209;           > 30 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1FBAD5740, 16 bytes long.
 Data: < &#181;&#171;&#251;&#209;           > 08 B5 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1FBACF910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D1FBAD56F0, 16 bytes long.
 Data: <&#224;&#180;&#171;&#251;&#209;           > E0 B4 AB FB D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1FBABB4E0, 320 bytes long.
 Data: <&#240;V&#173;&#251;&#209;    &#249;&#172;&#251;&#209;   > F0 56 AD FB D1 01 00 00 10 F9 AC FB D1 01 00 00 
{276} normal block at 0x000001D1FBAD57E0, 16 bytes long.
 Data: <0e&#173;&#251;&#209;           > 30 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1FBAD61E0, 16 bytes long.
 Data: < e&#173;&#251;&#209;           > 08 65 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1FBACFF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D1FBAD53D0, 16 bytes long.
 Data: <&#224;d&#173;&#251;&#209;           > E0 64 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1FBAD0510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D1FBAD5880, 16 bytes long.
 Data: <(d&#173;&#251;&#209;           > 28 64 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D1FBAD54C0, 16 bytes long.
 Data: < d&#173;&#251;&#209;           > 00 64 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1FBAD5B00, 16 bytes long.
 Data: <&#216;c&#173;&#251;&#209;           > D8 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1FBAD5A60, 16 bytes long.
 Data: <&#176;c&#173;&#251;&#209;           > B0 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D1FBAD5510, 16 bytes long.
 Data: < c&#173;&#251;&#209;           > 88 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1FBAD5D30, 16 bytes long.
 Data: <`c&#173;&#251;&#209;           > 60 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1FBAD5830, 16 bytes long.
 Data: < G&#173;&#251;&#209;           > 90 47 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1FBAD4790, 40 bytes long.
 Data: <0X&#173;&#251;&#209;    q&#150;&#253;&#209;   > 30 58 AD FB D1 01 00 00 00 71 96 FD D1 01 00 00 
{262} normal block at 0x000001D1FBAD5790, 16 bytes long.
 Data: <@c&#173;&#251;&#209;           > 40 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1FBAD6280, 16 bytes long.
 Data: < c&#173;&#251;&#209;           > 18 63 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1FBACF7F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D1FBAD5380, 16 bytes long.
 Data: <&#240;b&#173;&#251;&#209;           > F0 62 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D1FBAD62F0, 992 bytes long.
 Data: < S&#173;&#251;&#209;   &#240;&#247;&#172;&#251;&#209;   > 80 53 AD FB D1 01 00 00 F0 F7 AC FB D1 01 00 00 
{94} normal block at 0x000001D1FBACF850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D1FBACEA60, 16 bytes long.
 Data: < G&#173;&#251;&#209;           > 20 47 AD FB D1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D1FBAD4720, 40 bytes long.
 Data: <`&#234;&#172;&#251;&#209;   P&#248;&#172;&#251;&#209;   > 60 EA AC FB D1 01 00 00 50 F8 AC FB D1 01 00 00 
{71} normal block at 0x000001D1FBACF5F0, 16 bytes long.
 Data: < &#234;&#215; &#246;           > 80 EA D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D1FBACF190, 16 bytes long.
 Data: <@&#233;&#215; &#246;           > 40 E9 D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D1FBACF0F0, 16 bytes long.
 Data: <&#248;W&#212; &#246;           > F8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D1FBACE9C0, 16 bytes long.
 Data: <&#216;W&#212; &#246;           > D8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1FBACE8D0, 16 bytes long.
 Data: <P &#212; &#246;           > 50 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D1FBACF2D0, 16 bytes long.
 Data: <0 &#212; &#246;           > 30 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D1FBACF410, 16 bytes long.
 Data: <&#224; &#212; &#246;           > E0 02 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D1FBACEAB0, 16 bytes long.
 Data: <  &#212; &#246;           > 10 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1FBACEBF0, 16 bytes long.
 Data: <p &#212; &#246;           > 70 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1FBACEFB0, 16 bytes long.
 Data: < &#192;&#210; &#246;           > 18 C0 D2 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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