Task 38696117

Name test_840-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND8755_0
Workunit 31636768
Created 31 Oct 2026, 19:22:06 UTC
Sent 31 Oct 2026, 19:22:09 UTC
Report deadline 5 Nov 2026, 19:22:09 UTC
Received 1 Nov 2026, 19:19:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 8 hours 38 min 41 sec
CPU time 8 hours 34 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.66 MB
Peak swap size 6.92 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:41:09 (59024): wrapper (7.9.26016): starting
02:41:09 (59024): 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
02:41:10 (59024): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:41:10 (59024): 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
11:19:10 (59024): C:/Windows/system32/cmd.exe exited; CPU time 30851.187500
11:19:10 (59024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 906157631 bytes.
Dumping objects ->
{3835638} normal block at 0x000001D1CAC0F840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001D1CAC0F060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835616} normal block at 0x000001D1CAC0F8B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835605} normal block at 0x000001D1CAC0FA70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x000001D1CAC0EFF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835563} normal block at 0x000001D1CC956400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x000001D1CC8E2100, 102 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) : {3835549} normal block at 0x000001D1CABDC7A0, 8 bytes long.
 Data: <   &#203;&#209;   > 00 00 1D CB D1 01 00 00 
{3834742} normal block at 0x000001D1CC8E2260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x000001D1CABDBD00, 8 bytes long.
 Data: <&#160;y&#146;&#204;&#209;   > A0 79 92 CC D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001D1CABE1880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001D1CABD8D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001D1CABE9430, 16 bytes long.
 Data: <&#216;&#155;&#190;&#202;&#209;           > D8 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001D1CABE8BC0, 16 bytes long.
 Data: <&#176;&#155;&#190;&#202;&#209;           > B0 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001D1CABE37B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001D1CABE8DF0, 16 bytes long.
 Data: < &#155;&#190;&#202;&#209;           > 88 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D1CABE90C0, 16 bytes long.
 Data: <`&#155;&#190;&#202;&#209;           > 60 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D1CABE8E40, 16 bytes long.
 Data: <8&#155;&#190;&#202;&#209;           > 38 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D1CABE8B20, 16 bytes long.
 Data: < &#155;&#190;&#202;&#209;           > 10 9B BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D1CABE6090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001D1CABE8940, 16 bytes long.
 Data: <&#200;2&#190;&#202;&#209;           > C8 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D1CABE3AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001D1CABE8D50, 16 bytes long.
 Data: <&#160;2&#190;&#202;&#209;           > A0 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D1CABE97F0, 16 bytes long.
 Data: <x2&#190;&#202;&#209;           > 78 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D1CABE8B70, 16 bytes long.
 Data: <P2&#190;&#202;&#209;           > 50 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1CABE9070, 16 bytes long.
 Data: <(2&#190;&#202;&#209;           > 28 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1CABE8AD0, 16 bytes long.
 Data: < 2&#190;&#202;&#209;           > 00 32 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D1CABE9840, 16 bytes long.
 Data: <&#216;1&#190;&#202;&#209;           > D8 31 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1CABE4170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001D1CABE9340, 16 bytes long.
 Data: <&#176;1&#190;&#202;&#209;           > B0 31 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D1CABE31B0, 320 bytes long.
 Data: <@&#147;&#190;&#202;&#209;   pA&#190;&#202;&#209;   > 40 93 BE CA D1 01 00 00 70 41 BE CA D1 01 00 00 
{289} normal block at 0x000001D1CABE8A80, 16 bytes long.
 Data: <&#240;&#154;&#190;&#202;&#209;           > F0 9A BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1CABE9750, 16 bytes long.
 Data: <&#200;&#154;&#190;&#202;&#209;           > C8 9A BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1CABE40B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001D1CABE96B0, 16 bytes long.
 Data: <&#160;&#154;&#190;&#202;&#209;           > A0 9A BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1CABE3CF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001D1CABE8F30, 16 bytes long.
 Data: <&#232; &#190;&#202;&#209;           > E8 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D1CABE9390, 16 bytes long.
 Data: <&#192; &#190;&#202;&#209;           > C0 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1CABE9700, 16 bytes long.
 Data: <  &#190;&#202;&#209;           > 98 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1CABE88F0, 16 bytes long.
 Data: <p &#190;&#202;&#209;           > 70 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1CABE8EE0, 16 bytes long.
 Data: <H &#190;&#202;&#209;           > 48 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1CABE9660, 16 bytes long.
 Data: <  &#190;&#202;&#209;           > 20 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1CABE95C0, 16 bytes long.
 Data: <0c&#190;&#202;&#209;           > 30 63 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1CABE6330, 40 bytes long.
 Data: <&#192;&#149;&#190;&#202;&#209;    d&#149;&#204;&#209;   > C0 95 BE CA D1 01 00 00 00 64 95 CC D1 01 00 00 
{275} normal block at 0x000001D1CABE9570, 16 bytes long.
 Data: <  &#190;&#202;&#209;           > 00 99 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1CABE97A0, 16 bytes long.
 Data: <&#216; &#190;&#202;&#209;           > D8 98 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1CABE3ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001D1CABE9610, 16 bytes long.
 Data: <&#176; &#190;&#202;&#209;           > B0 98 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1CABE98B0, 992 bytes long.
 Data: < &#150;&#190;&#202;&#209;   &#208;>&#190;&#202;&#209;   > 10 96 BE CA D1 01 00 00 D0 3E BE CA D1 01 00 00 
{107} normal block at 0x000001D1CABE34B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001D1CABDBEE0, 16 bytes long.
 Data: < g&#190;&#202;&#209;           > 90 67 BE CA D1 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001D1CABE6790, 40 bytes long.
 Data: <&#224;&#190;&#189;&#202;&#209;   &#176;4&#190;&#202;&#209;   > E0 BE BD CA D1 01 00 00 B0 34 BE CA D1 01 00 00 
{84} normal block at 0x000001D1CABDC200, 16 bytes long.
 Data: < &#234;&#137;,&#246;           > 80 EA 89 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D1CABDC070, 16 bytes long.
 Data: <@&#233;&#137;,&#246;           > 40 E9 89 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D1CABDCAC0, 16 bytes long.
 Data: <&#248;W&#134;,&#246;           > F8 57 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001D1CABDC6B0, 16 bytes long.
 Data: <&#216;W&#134;,&#246;           > D8 57 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001D1CABDC2A0, 16 bytes long.
 Data: <P &#134;,&#246;           > 50 04 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D1CABDC250, 16 bytes long.
 Data: <0 &#134;,&#246;           > 30 04 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D1CABDCA20, 16 bytes long.
 Data: <&#224; &#134;,&#246;           > E0 02 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D1CABDBDA0, 16 bytes long.
 Data: <  &#134;,&#246;           > 10 04 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D1CABDC610, 16 bytes long.
 Data: <p &#134;,&#246;           > 70 04 86 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D1CABDC750, 16 bytes long.
 Data: < &#192;&#132;,&#246;           > 18 C0 84 2C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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