Task 38683063

Name test_776-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND7159_0
Workunit 31624644
Created 27 Oct 2026, 10:16:42 UTC
Sent 27 Oct 2026, 10:16:44 UTC
Report deadline 1 Nov 2026, 10:16:44 UTC
Received 27 Oct 2026, 11:17:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 29 min 33 sec
CPU time 27 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.95 MB
Peak swap size 9.79 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:49:00 (68724): wrapper (7.9.26016): starting
11:49:00 (68724): 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
11:49:02 (68724): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:49:02 (68724): 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
12:17:18 (68724): C:/Windows/system32/cmd.exe exited; CPU time 1673.109375
12:17:18 (68724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 38243991 bytes.
Dumping objects ->
{3835278} normal block at 0x0000026E28034160, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000026E280340F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000026E28006510, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x0000026E28006AC0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000026E28006890, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x0000026E29D7D290, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x0000026E27FFC470, 8 bytes long.
 Data: <  b(n   > 00 00 62 28 6E 02 00 00 
{3833975} normal block at 0x0000026E27FFB750, 8 bytes long.
 Data: <&#240;L&#221;)n   > F0 4C DD 29 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000026E280034D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000026E27FF78F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000026E28007CD0, 16 bytes long.
 Data: <X  (n           > 58 81 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026E28007C80, 16 bytes long.
 Data: <0  (n           > 30 81 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026E27FFF9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000026E28007500, 16 bytes long.
 Data: <   (n           > 08 81 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026E28007B90, 16 bytes long.
 Data: <&#224;  (n           > E0 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026E28007460, 16 bytes long.
 Data: <&#184;  (n           > B8 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026E28007410, 16 bytes long.
 Data: <   (n           > 90 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026E280067B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000026E280073C0, 16 bytes long.
 Data: <&#248;  (n           > F8 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026E28000320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000026E28006F10, 16 bytes long.
 Data: <&#208;  (n           > D0 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026E28007C30, 16 bytes long.
 Data: <&#168;  (n           > A8 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026E28007280, 16 bytes long.
 Data: <   (n           > 80 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026E28007870, 16 bytes long.
 Data: <X  (n           > 58 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026E28007370, 16 bytes long.
 Data: <0  (n           > 30 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026E28007AF0, 16 bytes long.
 Data: <   (n           > 08 14 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026E280001A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000026E280071E0, 16 bytes long.
 Data: <&#224;  (n           > E0 13 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026E280013E0, 320 bytes long.
 Data: <&#224;q (n   &#160;  (n   > E0 71 00 28 6E 02 00 00 A0 01 00 28 6E 02 00 00 
{283} normal block at 0x0000026E28007BE0, 16 bytes long.
 Data: <p  (n           > 70 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026E280070A0, 16 bytes long.
 Data: <H  (n           > 48 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026E27FFFC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000026E28007190, 16 bytes long.
 Data: <   (n           > 20 80 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026E27FFFBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000026E280070F0, 16 bytes long.
 Data: <h  (n           > 68 7F 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026E28007AA0, 16 bytes long.
 Data: <@  (n           > 40 7F 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026E28007690, 16 bytes long.
 Data: <   (n           > 18 7F 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026E28007A50, 16 bytes long.
 Data: <&#240;~ (n           > F0 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026E28007050, 16 bytes long.
 Data: <&#200;~ (n           > C8 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026E28007000, 16 bytes long.
 Data: <&#160;~ (n           > A0 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026E28007A00, 16 bytes long.
 Data: < i (n           > 00 69 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026E28006900, 40 bytes long.
 Data: < z (n    &#210;&#215;)n   > 00 7A 00 28 6E 02 00 00 90 D2 D7 29 6E 02 00 00 
{269} normal block at 0x0000026E28007320, 16 bytes long.
 Data: < ~ (n           > 80 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026E28007140, 16 bytes long.
 Data: <X~ (n           > 58 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026E280002C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000026E280079B0, 16 bytes long.
 Data: <0~ (n           > 30 7E 00 28 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026E28007E30, 992 bytes long.
 Data: <&#176;y (n   &#192;  (n   > B0 79 00 28 6E 02 00 00 C0 02 00 28 6E 02 00 00 
{101} normal block at 0x0000026E28000500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000026E27FFB700, 16 bytes long.
 Data: <&#176;&#234;&#254;'n           > B0 EA FE 27 6E 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000026E27FEEAB0, 40 bytes long.
 Data: < &#183;&#255;'n      (n   > 00 B7 FF 27 6E 02 00 00 00 05 00 28 6E 02 00 00 
{78} normal block at 0x0000026E27FFB7F0, 16 bytes long.
 Data: < &#234;&#233;Z&#247;           > 80 EA E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000026E27FFBE30, 16 bytes long.
 Data: <@&#233;&#233;Z&#247;           > 40 E9 E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000026E27FFC1F0, 16 bytes long.
 Data: <&#248;W&#230;Z&#247;           > F8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026E27FFC100, 16 bytes long.
 Data: <&#216;W&#230;Z&#247;           > D8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026E27FFBAC0, 16 bytes long.
 Data: <P &#230;Z&#247;           > 50 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026E27FFB930, 16 bytes long.
 Data: <0 &#230;Z&#247;           > 30 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026E27FFC2E0, 16 bytes long.
 Data: <&#224; &#230;Z&#247;           > E0 02 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026E27FFC1A0, 16 bytes long.
 Data: <  &#230;Z&#247;           > 10 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026E27FFBCF0, 16 bytes long.
 Data: <p &#230;Z&#247;           > 70 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026E27FFB7A0, 16 bytes long.
 Data: < &#192;&#228;Z&#247;           > 18 C0 E4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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