Task 38676257

Name test_451-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND7452_0
Workunit 31618185
Created 26 Oct 2026, 10:45:15 UTC
Sent 26 Oct 2026, 10:45:24 UTC
Report deadline 31 Oct 2026, 10:45:24 UTC
Received 26 Oct 2026, 12:09:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654841
Run time 32 min 51 sec
CPU time 31 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.54 MB
Peak swap size 8.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:35:18 (6384): wrapper (7.9.26016): starting
13:35:18 (6384): 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
13:35:20 (6384): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:35:20 (6384): 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 'D:\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 'D:\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
14:07:23 (6384): C:/Windows/system32/cmd.exe exited; CPU time 1899.765625
14:07:23 (6384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 25513283 bytes.
Dumping objects ->
{3835233} normal block at 0x000001C347EA1030, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001C347EA18F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001C347EA1810, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000001C347EA15E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001C347EA1AB0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000001C347F4BAC0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001C34637DAB0, 160 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) : {3835144} normal block at 0x000001C346297310, 8 bytes long.
 Data: <  'F&#195;   > 00 00 27 46 C3 01 00 00 
{3834543} normal block at 0x000001C34637E610, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833946} normal block at 0x000001C346297540, 8 bytes long.
 Data: <&#160;&#234;&#234;G&#195;   > A0 EA EA 47 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001C3462A1430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C34628CF20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001C3462A2E70, 16 bytes long.
 Data: <&#216;:*F&#195;           > D8 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C3462A2790, 16 bytes long.
 Data: <&#176;:*F&#195;           > B0 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C34629D230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001C3462A3000, 16 bytes long.
 Data: < :*F&#195;           > 88 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3462A2AB0, 16 bytes long.
 Data: <`:*F&#195;           > 60 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3462A2D30, 16 bytes long.
 Data: <8:*F&#195;           > 38 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3462A2830, 16 bytes long.
 Data: < :*F&#195;           > 10 3A 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C34629E430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001C3462A2C90, 16 bytes long.
 Data: <&#184;&#206;(F&#195;           > B8 CE 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C34629D830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001C3462A2BA0, 16 bytes long.
 Data: < &#206;(F&#195;           > 90 CE 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3462A2F10, 16 bytes long.
 Data: <h&#206;(F&#195;           > 68 CE 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3462A2DD0, 16 bytes long.
 Data: <@&#206;(F&#195;           > 40 CE 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3462A2510, 16 bytes long.
 Data: < &#206;(F&#195;           > 18 CE 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3462A27E0, 16 bytes long.
 Data: <&#240;&#205;(F&#195;           > F0 CD 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C3462A2C40, 16 bytes long.
 Data: <&#200;&#205;(F&#195;           > C8 CD 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C34629CED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001C3462A2D80, 16 bytes long.
 Data: <&#160;&#205;(F&#195;           > A0 CD 28 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C34628CDA0, 320 bytes long.
 Data: < -*F&#195;   &#208;&#206;)F&#195;   > 80 2D 2A 46 C3 01 00 00 D0 CE 29 46 C3 01 00 00 
{266} normal block at 0x000001C3462A29C0, 16 bytes long.
 Data: <&#240;9*F&#195;           > F0 39 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3462A2970, 16 bytes long.
 Data: <&#200;9*F&#195;           > C8 39 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C34629D1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001C3462A28D0, 16 bytes long.
 Data: <&#160;9*F&#195;           > A0 39 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C34629DB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001C3462A2E20, 16 bytes long.
 Data: <&#232;8*F&#195;           > E8 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C3462A2600, 16 bytes long.
 Data: <&#192;8*F&#195;           > C0 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C3462A2CE0, 16 bytes long.
 Data: < 8*F&#195;           > 98 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C3462A24C0, 16 bytes long.
 Data: <p8*F&#195;           > 70 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C3462A23D0, 16 bytes long.
 Data: <H8*F&#195;           > 48 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C3462A2B00, 16 bytes long.
 Data: < 8*F&#195;           > 20 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C3462A2420, 16 bytes long.
 Data: <&#224;&#226;)F&#195;           > E0 E2 29 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C34629E2E0, 40 bytes long.
 Data: < $*F&#195;   &#192;&#186;&#244;G&#195;   > 20 24 2A 46 C3 01 00 00 C0 BA F4 47 C3 01 00 00 
{252} normal block at 0x000001C3462A2BF0, 16 bytes long.
 Data: < 8*F&#195;           > 00 38 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C3462A2F60, 16 bytes long.
 Data: <&#216;7*F&#195;           > D8 37 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C34629CF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001C3462A2650, 16 bytes long.
 Data: <&#176;7*F&#195;           > B0 37 2A 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001C3462A37B0, 992 bytes long.
 Data: <P&*F&#195;   0&#207;)F&#195;   > 50 26 2A 46 C3 01 00 00 30 CF 29 46 C3 01 00 00 
{84} normal block at 0x000001C34629DBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001C346297450, 16 bytes long.
 Data: <&#192;&#227;)F&#195;           > C0 E3 29 46 C3 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001C34629E3C0, 40 bytes long.
 Data: <Pt)F&#195;   &#240;&#219;)F&#195;   > 50 74 29 46 C3 01 00 00 F0 DB 29 46 C3 01 00 00 
{61} normal block at 0x000001C346297270, 16 bytes long.
 Data: < &#234;w&#167;&#246;           > 80 EA 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C346296DC0, 16 bytes long.
 Data: <@&#233;w&#167;&#246;           > 40 E9 77 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C346296870, 16 bytes long.
 Data: <&#248;Wt&#167;&#246;           > F8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C3462974F0, 16 bytes long.
 Data: <&#216;Wt&#167;&#246;           > D8 57 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C346296960, 16 bytes long.
 Data: <P t&#167;&#246;           > 50 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C346297630, 16 bytes long.
 Data: <0 t&#167;&#246;           > 30 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C3462975E0, 16 bytes long.
 Data: <&#224; t&#167;&#246;           > E0 02 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C346297590, 16 bytes long.
 Data: <  t&#167;&#246;           > 10 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001C346297400, 16 bytes long.
 Data: <p t&#167;&#246;           > 70 04 74 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001C3462972C0, 16 bytes long.
 Data: < &#192;r&#167;&#246;           > 18 C0 72 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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