Task 38648301

Name test_459-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND2084_1
Workunit 31592296
Created 23 Oct 2026, 20:37:07 UTC
Sent 24 Oct 2026, 0:00:57 UTC
Report deadline 29 Oct 2026, 0:00:57 UTC
Received 24 Oct 2026, 1:25:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623758
Run time 25 min 33 sec
CPU time 23 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.54 MB
Peak swap size 6.90 GB
Peak disk usage 3.85 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:01:00 (5200): wrapper (7.9.26016): starting
20:01:00 (5200): 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
20:01:02 (5200): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:02 (5200): 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
20:24:56 (5200): C:/Windows/system32/cmd.exe exited; CPU time 1410.171875
20:24:56 (5200): 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: 17851945 bytes.
Dumping objects ->
{3835234} normal block at 0x000001DA3AC2D260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001DA39084BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001DA39084D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000001DA39084B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001DA39084AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000001DA3AC75600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000001DA3AC8EEC0, 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) : {3835145} normal block at 0x000001DA3907EFC0, 8 bytes long.
 Data: <   9&#218;   > 00 00 04 39 DA 01 00 00 
{3834542} normal block at 0x000001DA3AC8ED60, 102 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 0x000001DA3907ED90, 8 bytes long.
 Data: <0Z&#208;:&#218;   > 30 5A D0 3A DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DA39080A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DA390766D0, 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 0x000001DA390853E0, 16 bytes long.
 Data: <&#216;e 9&#218;           > D8 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DA390852F0, 16 bytes long.
 Data: <&#176;e 9&#218;           > B0 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA3907F810, 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 0x000001DA39085980, 16 bytes long.
 Data: < e 9&#218;           > 88 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DA39085D40, 16 bytes long.
 Data: <`e 9&#218;           > 60 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DA39085E80, 16 bytes long.
 Data: <8e 9&#218;           > 38 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA390858E0, 16 bytes long.
 Data: < e 9&#218;           > 10 65 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA39084C90, 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 0x000001DA39085520, 16 bytes long.
 Data: <&#216;&#181; 9&#218;           > D8 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA3907F7B0, 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 0x000001DA39085890, 16 bytes long.
 Data: <&#176;&#181; 9&#218;           > B0 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA39085840, 16 bytes long.
 Data: < &#181; 9&#218;           > 88 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA39085390, 16 bytes long.
 Data: <`&#181; 9&#218;           > 60 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA390861F0, 16 bytes long.
 Data: <8&#181; 9&#218;           > 38 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA39085A70, 16 bytes long.
 Data: < &#181; 9&#218;           > 10 B5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA39085C50, 16 bytes long.
 Data: <&#232;&#180; 9&#218;           > E8 B4 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA3907FB70, 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 0x000001DA39085660, 16 bytes long.
 Data: <&#192;&#180; 9&#218;           > C0 B4 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA3906B4C0, 320 bytes long.
 Data: <`V 9&#218;   p&#251; 9&#218;   > 60 56 08 39 DA 01 00 00 70 FB 07 39 DA 01 00 00 
{276} normal block at 0x000001DA39085CA0, 16 bytes long.
 Data: <&#240;d 9&#218;           > F0 64 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA39085ED0, 16 bytes long.
 Data: <&#200;d 9&#218;           > C8 64 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA390804D0, 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 0x000001DA39085A20, 16 bytes long.
 Data: <&#160;d 9&#218;           > A0 64 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DA390801D0, 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 0x000001DA39085C00, 16 bytes long.
 Data: <&#232;c 9&#218;           > E8 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DA39086150, 16 bytes long.
 Data: <&#192;c 9&#218;           > C0 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA39085D90, 16 bytes long.
 Data: < c 9&#218;           > 98 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DA39085E30, 16 bytes long.
 Data: <pc 9&#218;           > 70 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA39085610, 16 bytes long.
 Data: <Hc 9&#218;           > 48 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA39085930, 16 bytes long.
 Data: < c 9&#218;           > 20 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DA39085B10, 16 bytes long.
 Data: <&#224;M 9&#218;           > E0 4D 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA39084DE0, 40 bytes long.
 Data: < [ 9&#218;    V&#199;:&#218;   > 10 5B 08 39 DA 01 00 00 00 56 C7 3A DA 01 00 00 
{262} normal block at 0x000001DA390857F0, 16 bytes long.
 Data: < c 9&#218;           > 00 63 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA39086100, 16 bytes long.
 Data: <&#216;b 9&#218;           > D8 62 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA3907FCF0, 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 0x000001DA39085DE0, 16 bytes long.
 Data: <&#176;b 9&#218;           > B0 62 08 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DA390862B0, 992 bytes long.
 Data: <&#224;] 9&#218;   &#240;&#252; 9&#218;   > E0 5D 08 39 DA 01 00 00 F0 FC 07 39 DA 01 00 00 
{94} normal block at 0x000001DA39080230, 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 0x000001DA3907EB10, 16 bytes long.
 Data: <&#192;&#229; 9&#218;           > C0 E5 06 39 DA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DA3906E5C0, 40 bytes long.
 Data: < &#235; 9&#218;   0  9&#218;   > 10 EB 07 39 DA 01 00 00 30 02 08 39 DA 01 00 00 
{71} normal block at 0x000001DA3907F380, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DA3907EF20, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DA3907F1F0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DA3907F420, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DA3907EAC0, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DA3907EB60, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DA3907EF70, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DA3907ECA0, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DA3907E7A0, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DA3907F470, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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