Task 38678221

Name test_184-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND1419_0
Workunit 31620051
Created 26 Oct 2026, 16:44:53 UTC
Sent 26 Oct 2026, 16:44:58 UTC
Report deadline 31 Oct 2026, 16:44:58 UTC
Received 26 Oct 2026, 17:23:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646090
Run time 37 min 23 sec
CPU time 33 min 26 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 705.68 MB
Peak swap size 6.91 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:46:31 (30592): wrapper (7.9.26016): starting
09:46:31 (30592): 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
09:46:32 (30592): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:46:32 (30592): 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\26\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\26\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
10:23:14 (30592): C:/Windows/system32/cmd.exe exited; CPU time 2006.500000
10:23:14 (30592): 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: 44218125 bytes.
Dumping objects ->
{3835211} normal block at 0x000001C0C6DA5EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001C0C6DA67F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001C0C6DA61D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835178} normal block at 0x000001C0C6DA5F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000001C0C6DA5980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835136} normal block at 0x000001C0C6DA4F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835123} normal block at 0x000001C0C502E230, 8 bytes long.
 Data: <  f&#197;&#192;   > 00 00 66 C5 C0 01 00 00 
{3833973} normal block at 0x000001C0C502EFF0, 8 bytes long.
 Data: <@Y&#221;&#198;&#192;   > 40 59 DD C6 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C0C5031EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001C0C5027A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001C0C5037530, 16 bytes long.
 Data: <H{ &#197;&#192;           > 48 7B 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C0C50377B0, 16 bytes long.
 Data: < { &#197;&#192;           > 20 7B 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C0C5030C00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001C0C50375D0, 16 bytes long.
 Data: <&#248;z &#197;&#192;           > F8 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C0C50374E0, 16 bytes long.
 Data: <&#208;z &#197;&#192;           > D0 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C0C5036E50, 16 bytes long.
 Data: <&#168;z &#197;&#192;           > A8 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C0C5037760, 16 bytes long.
 Data: < z &#197;&#192;           > 80 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C0C50352A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001C0C5037490, 16 bytes long.
 Data: <&#216;&#254; &#197;&#192;           > D8 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C0C5030BA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001C0C5036C20, 16 bytes long.
 Data: <&#176;&#254; &#197;&#192;           > B0 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C0C5037440, 16 bytes long.
 Data: < &#254; &#197;&#192;           > 88 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C0C5036F40, 16 bytes long.
 Data: <`&#254; &#197;&#192;           > 60 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C0C5037170, 16 bytes long.
 Data: <8&#254; &#197;&#192;           > 38 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C0C5036D60, 16 bytes long.
 Data: < &#254; &#197;&#192;           > 10 FE 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C0C5037260, 16 bytes long.
 Data: <&#232;&#253; &#197;&#192;           > E8 FD 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C0C5031500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001C0C5037120, 16 bytes long.
 Data: <&#192;&#253; &#197;&#192;           > C0 FD 01 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C0C501FDC0, 320 bytes long.
 Data: < q &#197;&#192;      &#197;&#192;   > 20 71 03 C5 C0 01 00 00 00 15 03 C5 C0 01 00 00 
{282} normal block at 0x000001C0C5036EA0, 16 bytes long.
 Data: <`z &#197;&#192;           > 60 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C0C5036E00, 16 bytes long.
 Data: <8z &#197;&#192;           > 38 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C0C5030D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001C0C50370D0, 16 bytes long.
 Data: < z &#197;&#192;           > 10 7A 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C0C5031020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001C0C5037080, 16 bytes long.
 Data: <Xy &#197;&#192;           > 58 79 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C0C5036BD0, 16 bytes long.
 Data: <0y &#197;&#192;           > 30 79 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C0C5036B30, 16 bytes long.
 Data: < y &#197;&#192;           > 08 79 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C0C5036950, 16 bytes long.
 Data: <&#224;x &#197;&#192;           > E0 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C0C5036A40, 16 bytes long.
 Data: <&#184;x &#197;&#192;           > B8 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C0C5036D10, 16 bytes long.
 Data: < x &#197;&#192;           > 90 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C0C50373A0, 16 bytes long.
 Data: <0R &#197;&#192;           > 30 52 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C0C5035230, 40 bytes long.
 Data: <&#160;s &#197;&#192;    O&#218;&#198;&#192;   > A0 73 03 C5 C0 01 00 00 80 4F DA C6 C0 01 00 00 
{268} normal block at 0x000001C0C5036860, 16 bytes long.
 Data: <px &#197;&#192;           > 70 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C0C5037030, 16 bytes long.
 Data: <Hx &#197;&#192;           > 48 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C0C5030B40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001C0C5036DB0, 16 bytes long.
 Data: < x &#197;&#192;           > 20 78 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C0C5037820, 992 bytes long.
 Data: <&#176;m &#197;&#192;   @  &#197;&#192;   > B0 6D 03 C5 C0 01 00 00 40 0B 03 C5 C0 01 00 00 
{100} normal block at 0x000001C0C50314A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001C0C502EE10, 16 bytes long.
 Data: <&#192;Q &#197;&#192;           > C0 51 03 C5 C0 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001C0C50351C0, 40 bytes long.
 Data: < &#238; &#197;&#192;   &#160;  &#197;&#192;   > 10 EE 02 C5 C0 01 00 00 A0 14 03 C5 C0 01 00 00 
{77} normal block at 0x000001C0C502EA50, 16 bytes long.
 Data: < &#234;&#131;&#255;&#247;           > 80 EA 83 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C0C502E550, 16 bytes long.
 Data: <@&#233;&#131;&#255;&#247;           > 40 E9 83 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C0C502EB40, 16 bytes long.
 Data: <&#248;W &#255;&#247;           > F8 57 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C0C502EBE0, 16 bytes long.
 Data: <&#216;W &#255;&#247;           > D8 57 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C0C502E780, 16 bytes long.
 Data: <P  &#255;&#247;           > 50 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C0C502ECD0, 16 bytes long.
 Data: <0  &#255;&#247;           > 30 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C0C502E9B0, 16 bytes long.
 Data: <&#224;  &#255;&#247;           > E0 02 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C0C502E500, 16 bytes long.
 Data: <   &#255;&#247;           > 10 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C0C502E370, 16 bytes long.
 Data: <p  &#255;&#247;           > 70 04 80 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C0C502E730, 16 bytes long.
 Data: < &#192;~&#255;&#247;           > 18 C0 7E FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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