Task 38650550

Name test_809-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND2719_0
Workunit 31595046
Created 23 Oct 2026, 23:43:36 UTC
Sent 23 Oct 2026, 23:57:41 UTC
Report deadline 28 Oct 2026, 23:57:41 UTC
Received 24 Oct 2026, 7:18:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 hours 45 min 24 sec
CPU time 1 hours 31 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.06 MB
Peak swap size 2.19 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:34:49 (3620): wrapper (7.9.26016): starting
23:34:49 (3620): 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
23:34:52 (3620): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:34:52 (3620): 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\3\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\3\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
01:17:30 (3620): C:/Windows/system32/cmd.exe exited; CPU time 5508.437500
01:17:30 (3620): 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: 68148059 bytes.
Dumping objects ->
{3835251} normal block at 0x000001DA4DDC7B40, 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 0x000001DA4DDC7130, 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 0x000001DA4DDC7EC0, 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 0x000001DA4DDC7AD0, 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 0x000001DA4DDC7280, 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 0x000001DA4DCDBE40, 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 0x000001DA4C1E2980, 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 0x000001DA4C1D6630, 8 bytes long.
 Data: <  &#173;M&#218;   > 00 00 AD 4D DA 01 00 00 
{3834555} normal block at 0x000001DA4C1E2000, 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 0x000001DA4C1D6D60, 8 bytes long.
 Data: <  &#220;M&#218;   > 20 88 DC 4D DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001DA4C1DFE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA4C1CADC0, 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 0x000001DA4C1E1CE0, 16 bytes long.
 Data: <86 L&#218;           > 38 36 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA4C1E18D0, 16 bytes long.
 Data: < 6 L&#218;           > 10 36 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DA4C1DCFD0, 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 0x000001DA4C1E1BF0, 16 bytes long.
 Data: <&#232;5 L&#218;           > E8 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA4C1E11A0, 16 bytes long.
 Data: <&#192;5 L&#218;           > C0 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA4C1E1150, 16 bytes long.
 Data: < 5 L&#218;           > 98 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA4C1E1100, 16 bytes long.
 Data: <p5 L&#218;           > 70 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA4C1DB620, 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 0x000001DA4C1E10B0, 16 bytes long.
 Data: <8&#194; L&#218;           > 38 C2 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA4C1DCBB0, 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 0x000001DA4C1E1060, 16 bytes long.
 Data: < &#194; L&#218;           > 10 C2 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA4C1E1600, 16 bytes long.
 Data: <&#232;&#193; L&#218;           > E8 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA4C1E13D0, 16 bytes long.
 Data: <&#192;&#193; L&#218;           > C0 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA4C1E0FC0, 16 bytes long.
 Data: < &#193; L&#218;           > 98 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA4C1E1C90, 16 bytes long.
 Data: <p&#193; L&#218;           > 70 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DA4C1E0E30, 16 bytes long.
 Data: <H&#193; L&#218;           > 48 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DA4C1DD210, 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 0x000001DA4C1E0DE0, 16 bytes long.
 Data: < &#193; L&#218;           > 20 C1 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA4C1DC120, 320 bytes long.
 Data: <&#224;  L&#218;    &#210; L&#218;   > E0 0D 1E 4C DA 01 00 00 10 D2 1D 4C DA 01 00 00 
{268} normal block at 0x000001DA4C1E1510, 16 bytes long.
 Data: <P5 L&#218;           > 50 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA4C1E1380, 16 bytes long.
 Data: <(5 L&#218;           > 28 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA4C1DC8B0, 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 0x000001DA4C1E1010, 16 bytes long.
 Data: < 5 L&#218;           > 00 35 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DA4C1DC7F0, 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 0x000001DA4C1E1830, 16 bytes long.
 Data: <H4 L&#218;           > 48 34 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DA4C1E15B0, 16 bytes long.
 Data: < 4 L&#218;           > 20 34 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA4C1E0F20, 16 bytes long.
 Data: <&#248;3 L&#218;           > F8 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA4C1E1790, 16 bytes long.
 Data: <&#208;3 L&#218;           > D0 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DA4C1E1420, 16 bytes long.
 Data: <&#168;3 L&#218;           > A8 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DA4C1E1740, 16 bytes long.
 Data: < 3 L&#218;           > 80 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DA4C1E1B00, 16 bytes long.
 Data: <&#176;&#181; L&#218;           > B0 B5 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DA4C1DB5B0, 40 bytes long.
 Data: <   L&#218;   @&#190;&#205;M&#218;   > 00 1B 1E 4C DA 01 00 00 40 BE CD 4D DA 01 00 00 
{254} normal block at 0x000001DA4C1E16A0, 16 bytes long.
 Data: <`3 L&#218;           > 60 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DA4C1E1BA0, 16 bytes long.
 Data: <83 L&#218;           > 38 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DA4C1DCB50, 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 0x000001DA4C1E1330, 16 bytes long.
 Data: < 3 L&#218;           > 10 33 1E 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DA4C1E3310, 992 bytes long.
 Data: <0  L&#218;   P&#203; L&#218;   > 30 13 1E 4C DA 01 00 00 50 CB 1D 4C DA 01 00 00 
{86} normal block at 0x000001DA4C1DC970, 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 0x000001DA4C1D6AE0, 16 bytes long.
 Data: < &#183; L&#218;           > 00 B7 1D 4C DA 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DA4C1DB700, 40 bytes long.
 Data: <&#224;j L&#218;   p&#201; L&#218;   > E0 6A 1D 4C DA 01 00 00 70 C9 1D 4C DA 01 00 00 
{63} normal block at 0x000001DA4C1D6DB0, 16 bytes long.
 Data: < &#234;0&#151;&#246;           > 80 EA 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DA4C1D6CC0, 16 bytes long.
 Data: <@&#233;0&#151;&#246;           > 40 E9 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DA4C1D6D10, 16 bytes long.
 Data: <&#248;W-&#151;&#246;           > F8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DA4C1D6BD0, 16 bytes long.
 Data: <&#216;W-&#151;&#246;           > D8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DA4C1D6EA0, 16 bytes long.
 Data: <P -&#151;&#246;           > 50 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DA4C1D6450, 16 bytes long.
 Data: <0 -&#151;&#246;           > 30 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DA4C1D66D0, 16 bytes long.
 Data: <&#224; -&#151;&#246;           > E0 02 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DA4C1D6C20, 16 bytes long.
 Data: <  -&#151;&#246;           > 10 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DA4C1D65E0, 16 bytes long.
 Data: <p -&#151;&#246;           > 70 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DA4C1D6B30, 16 bytes long.
 Data: < &#192;+&#151;&#246;           > 18 C0 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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