Task 38687116

Name test_379-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND6691_0
Workunit 31628522
Created 28 Oct 2026, 6:06:51 UTC
Sent 28 Oct 2026, 6:06:54 UTC
Report deadline 2 Nov 2026, 6:06:54 UTC
Received 28 Oct 2026, 9:14:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 20 min 46 sec
CPU time 1 hours 16 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.48 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:54:57 (32732): wrapper (7.9.26016): starting
03:54:57 (32732): 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
03:55:01 (32732): Library/usr/bin/tar.exe exited; CPU time 0.062500
03:55:01 (32732): 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\BOINC2\slots\2\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\BOINC2\slots\2\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
05:13:49 (32732): C:/Windows/system32/cmd.exe exited; CPU time 4561.859375
05:13:49 (32732): 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: 94915187 bytes.
Dumping objects ->
{3835347} normal block at 0x000001EC55D9AFA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001EC55D9B010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001EC55D9B160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001EC53FDE6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001EC53FDE970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001EC55D3DF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001EC55D9EAB0, 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) : {3835258} normal block at 0x000001EC53FD8700, 8 bytes long.
 Data: <  &#251;S&#236;   > 00 00 FB 53 EC 01 00 00 
{3834590} normal block at 0x000001EC55D9EC10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001EC53FD7CB0, 8 bytes long.
 Data: < &#168;&#226;U&#236;   > 00 A8 E2 55 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EC53FE1AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EC53FE2A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EC53FE3730, 16 bytes long.
 Data: <&#168;S&#254;S&#236;           > A8 53 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC53FE30A0, 16 bytes long.
 Data: < S&#254;S&#236;           > 80 53 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC53FDC900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EC53FE3690, 16 bytes long.
 Data: <XS&#254;S&#236;           > 58 53 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC53FE3050, 16 bytes long.
 Data: <0S&#254;S&#236;           > 30 53 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC53FE32D0, 16 bytes long.
 Data: < S&#254;S&#236;           > 08 53 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EC53FE3190, 16 bytes long.
 Data: <&#224;R&#254;S&#236;           > E0 52 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC53FDEC10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EC53FE3280, 16 bytes long.
 Data: < )&#254;S&#236;           > 98 29 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC53FDD7A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EC53FE3140, 16 bytes long.
 Data: <p)&#254;S&#236;           > 70 29 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC53FE2F60, 16 bytes long.
 Data: <H)&#254;S&#236;           > 48 29 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC53FE2F10, 16 bytes long.
 Data: < )&#254;S&#236;           > 20 29 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC53FE3640, 16 bytes long.
 Data: <&#248;(&#254;S&#236;           > F8 28 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC53FE3000, 16 bytes long.
 Data: <&#208;(&#254;S&#236;           > D0 28 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC53FE2E70, 16 bytes long.
 Data: <&#168;(&#254;S&#236;           > A8 28 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC53FDCEA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EC53FE2DD0, 16 bytes long.
 Data: < (&#254;S&#236;           > 80 28 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EC53FE2880, 320 bytes long.
 Data: <&#208;-&#254;S&#236;   &#160;&#206;&#253;S&#236;   > D0 2D FE 53 EC 01 00 00 A0 CE FD 53 EC 01 00 00 
{270} normal block at 0x000001EC53FE2EC0, 16 bytes long.
 Data: <&#192;R&#254;S&#236;           > C0 52 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC53FE2D30, 16 bytes long.
 Data: < R&#254;S&#236;           > 98 52 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC53FDCBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EC53FE39B0, 16 bytes long.
 Data: <pR&#254;S&#236;           > 70 52 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC53FDD080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EC53FE37D0, 16 bytes long.
 Data: <&#184;Q&#254;S&#236;           > B8 51 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC53FE2FB0, 16 bytes long.
 Data: < Q&#254;S&#236;           > 90 51 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC53FE2C90, 16 bytes long.
 Data: <hQ&#254;S&#236;           > 68 51 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC53FE35F0, 16 bytes long.
 Data: <@Q&#254;S&#236;           > 40 51 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC53FE35A0, 16 bytes long.
 Data: < Q&#254;S&#236;           > 18 51 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC53FE3780, 16 bytes long.
 Data: <&#240;P&#254;S&#236;           > F0 50 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC53FE36E0, 16 bytes long.
 Data: < &#233;&#253;S&#236;           > 00 E9 FD 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC53FDE900, 40 bytes long.
 Data: <&#224;6&#254;S&#236;    &#223;&#211;U&#236;   > E0 36 FE 53 EC 01 00 00 90 DF D3 55 EC 01 00 00 
{256} normal block at 0x000001EC53FE3960, 16 bytes long.
 Data: <&#208;P&#254;S&#236;           > D0 50 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EC53FE3550, 16 bytes long.
 Data: <&#168;P&#254;S&#236;           > A8 50 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC53FDD740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EC53FE3910, 16 bytes long.
 Data: < P&#254;S&#236;           > 80 50 FE 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EC53FE5080, 992 bytes long.
 Data: < 9&#254;S&#236;   @&#215;&#253;S&#236;   > 10 39 FE 53 EC 01 00 00 40 D7 FD 53 EC 01 00 00 
{88} normal block at 0x000001EC53FDD260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EC53FD7C10, 16 bytes long.
 Data: <&#160;&#235;&#253;S&#236;           > A0 EB FD 53 EC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EC53FDEBA0, 40 bytes long.
 Data: < |&#253;S&#236;   `&#210;&#253;S&#236;   > 10 7C FD 53 EC 01 00 00 60 D2 FD 53 EC 01 00 00 
{65} normal block at 0x000001EC53FD8070, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC53FD8980, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC53FD8930, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC53FD82F0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC53FD7FD0, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC53FD8750, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC53FD8660, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC53FD7B20, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EC53FD7E90, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EC53FD8160, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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