Task 38665860

Name test_814-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9509_0
Workunit 31608907
Created 25 Oct 2026, 1:40:36 UTC
Sent 25 Oct 2026, 2:38:06 UTC
Report deadline 30 Oct 2026, 2:38:06 UTC
Received 26 Oct 2026, 1:29:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562809
Run time 10 hours 59 min 59 sec
CPU time 10 hours 48 min 22 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.93 MB
Peak swap size 5.32 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:31:26 (6504): wrapper (7.9.26016): starting
08:31:26 (6504): 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
08:31:29 (6504): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:31:29 (6504): 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\10\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\10\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
19:28:06 (6504): C:/Windows/system32/cmd.exe exited; CPU time 38902.593750
19:28:06 (6504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 464507701 bytes.
Dumping objects ->
{3835251} normal block at 0x0000029D061C08B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000029D061C0ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000029D061C1020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000029D061C1410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000029D061C1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000029D06343220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000029D047E3910, 235 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) : {3835162} normal block at 0x0000029D047D8020, 8 bytes long.
 Data: <  w     > 00 00 77 04 9D 02 00 00 
{3834555} normal block at 0x0000029D047E30C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000029D047D7FD0, 8 bytes long.
 Data: <&#192;z5     > C0 7A 35 06 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000029D047E1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029D047CD1D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000029D047E2B60, 16 bytes long.
 Data: <xB~             > 78 42 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029D047E2700, 16 bytes long.
 Data: <PB~             > 50 42 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029D047DD3E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000029D047E26B0, 16 bytes long.
 Data: <(B~             > 28 42 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029D047E2A70, 16 bytes long.
 Data: < B~             > 00 42 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029D047E2DE0, 16 bytes long.
 Data: <&#216;A~             > D8 41 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029D047E2390, 16 bytes long.
 Data: <&#176;A~             > B0 41 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029D047DBDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000029D047E2E30, 16 bytes long.
 Data: <&#216;&#206;}             > D8 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029D047DDBC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000029D047E2750, 16 bytes long.
 Data: <&#176;&#206;}             > B0 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029D047E2660, 16 bytes long.
 Data: < &#206;}             > 88 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029D047E2D90, 16 bytes long.
 Data: <`&#206;}             > 60 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029D047E25C0, 16 bytes long.
 Data: <8&#206;}             > 38 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029D047E2340, 16 bytes long.
 Data: < &#206;}             > 10 CE 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029D047E2C50, 16 bytes long.
 Data: <&#232;&#205;}             > E8 CD 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029D047DD560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000029D047E2890, 16 bytes long.
 Data: <&#192;&#205;}             > C0 CD 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029D047DCDC0, 320 bytes long.
 Data: < (~     `&#213;}     > 90 28 7E 04 9D 02 00 00 60 D5 7D 04 9D 02 00 00 
{268} normal block at 0x0000029D047E22A0, 16 bytes long.
 Data: < A~             > 90 41 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029D047E27A0, 16 bytes long.
 Data: <hA~             > 68 41 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029D047DD980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000029D047E2520, 16 bytes long.
 Data: <@A~             > 40 41 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029D047DDB00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000029D047E24D0, 16 bytes long.
 Data: < @~             > 88 40 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029D047E27F0, 16 bytes long.
 Data: <`@~             > 60 40 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029D047E22F0, 16 bytes long.
 Data: <8@~             > 38 40 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029D047E2110, 16 bytes long.
 Data: < @~             > 10 40 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029D047E2A20, 16 bytes long.
 Data: <&#232;?~             > E8 3F 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029D047E2B10, 16 bytes long.
 Data: <&#192;?~             > C0 3F 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029D047E2160, 16 bytes long.
 Data: < &#193;}             > 00 C1 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029D047DC100, 40 bytes long.
 Data: <`!~      24     > 60 21 7E 04 9D 02 00 00 20 32 34 06 9D 02 00 00 
{254} normal block at 0x0000029D047E2D40, 16 bytes long.
 Data: <&#160;?~             > A0 3F 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029D047E2570, 16 bytes long.
 Data: <x?~             > 78 3F 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029D047DDE60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000029D047E1F80, 16 bytes long.
 Data: <P?~             > 50 3F 7E 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029D047E3F50, 992 bytes long.
 Data: <  ~     `&#222;}     > 80 1F 7E 04 9D 02 00 00 60 DE 7D 04 9D 02 00 00 
{86} normal block at 0x0000029D047DDC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000029D047D7F80, 16 bytes long.
 Data: < &#189;}             > 80 BD 7D 04 9D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029D047DBD80, 40 bytes long.
 Data: <  }      &#220;}     > 80 7F 7D 04 9D 02 00 00 20 DC 7D 04 9D 02 00 00 
{63} normal block at 0x0000029D047D7260, 16 bytes long.
 Data: < &#234;&&#243;&#247;           > 80 EA 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029D047D7D00, 16 bytes long.
 Data: <@&#233;&&#243;&#247;           > 40 E9 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029D047D7490, 16 bytes long.
 Data: <&#248;W#&#243;&#247;           > F8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029D047D7D50, 16 bytes long.
 Data: <&#216;W#&#243;&#247;           > D8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029D047D7F30, 16 bytes long.
 Data: <P #&#243;&#247;           > 50 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029D047D7EE0, 16 bytes long.
 Data: <0 #&#243;&#247;           > 30 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029D047D7850, 16 bytes long.
 Data: <&#224; #&#243;&#247;           > E0 02 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029D047D73F0, 16 bytes long.
 Data: <  #&#243;&#247;           > 10 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029D047D7E90, 16 bytes long.
 Data: <p #&#243;&#247;           > 70 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029D047D76C0, 16 bytes long.
 Data: < &#192;!&#243;&#247;           > 18 C0 21 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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