Task 38687606

Name test_111-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND4126_0
Workunit 31628990
Created 28 Oct 2026, 8:42:03 UTC
Sent 28 Oct 2026, 8:42:09 UTC
Report deadline 2 Nov 2026, 8:42:09 UTC
Received 28 Oct 2026, 9:56:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653191
Run time 23 min 56 sec
CPU time 21 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.76 MB
Peak swap size 6.93 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:33:31 (18532): wrapper (7.9.26016): starting
10:33:31 (18532): 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
10:33:32 (18532): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:33:32 (18532): 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\3\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\3\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
10:56:20 (18532): C:/Windows/system32/cmd.exe exited; CPU time 1306.234375
10:56:20 (18532): 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: 22121813 bytes.
Dumping objects ->
{3835601} normal block at 0x000001A79FC9F1C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x000001A79FC9F230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835579} normal block at 0x000001A79FC9F700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835568} normal block at 0x000001A79FC9FB60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001A79DFF4D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835526} normal block at 0x000001A79FD18BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000001A79FD2EFE0, 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) : {3835512} normal block at 0x000001A79DFEE810, 8 bytes long.
 Data: <  &#167;&#159;&#167;   > 00 00 A7 9F A7 01 00 00 
{3834713} normal block at 0x000001A79FD2EB10, 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 0x000001A79DFEF030, 8 bytes long.
 Data: < &#218;&#253;&#157;&#167;   > 90 DA FD 9D A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A79DFF0970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A79DFE67F0, 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 0x000001A79DFF5330, 16 bytes long.
 Data: <&#216;f &#157;&#167;           > D8 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A79DFF5290, 16 bytes long.
 Data: <&#176;f &#157;&#167;           > B0 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A79DFEFF20, 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 0x000001A79DFF5E20, 16 bytes long.
 Data: < f &#157;&#167;           > 88 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A79DFF56A0, 16 bytes long.
 Data: <`f &#157;&#167;           > 60 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A79DFF5240, 16 bytes long.
 Data: <8f &#157;&#167;           > 38 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A79DFF53D0, 16 bytes long.
 Data: < f &#157;&#167;           > 10 66 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A79DFF4C50, 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 0x000001A79DFF5790, 16 bytes long.
 Data: < &#229;&#254;&#157;&#167;           > 88 E5 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A79DFF02E0, 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 0x000001A79DFF5A60, 16 bytes long.
 Data: <`&#229;&#254;&#157;&#167;           > 60 E5 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A79DFF59C0, 16 bytes long.
 Data: <8&#229;&#254;&#157;&#167;           > 38 E5 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A79DFF52E0, 16 bytes long.
 Data: < &#229;&#254;&#157;&#167;           > 10 E5 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A79DFF56F0, 16 bytes long.
 Data: <&#232;&#228;&#254;&#157;&#167;           > E8 E4 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A79DFF5650, 16 bytes long.
 Data: <&#192;&#228;&#254;&#157;&#167;           > C0 E4 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A79DFF6140, 16 bytes long.
 Data: < &#228;&#254;&#157;&#167;           > 98 E4 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A79DFEF8C0, 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 0x000001A79DFF60F0, 16 bytes long.
 Data: <p&#228;&#254;&#157;&#167;           > 70 E4 FE 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A79DFEE470, 320 bytes long.
 Data: <&#240;` &#157;&#167;   &#192;&#248;&#254;&#157;&#167;   > F0 60 FF 9D A7 01 00 00 C0 F8 FE 9D A7 01 00 00 
{276} normal block at 0x000001A79DFF60A0, 16 bytes long.
 Data: <&#240;e &#157;&#167;           > F0 65 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A79DFF5600, 16 bytes long.
 Data: <&#200;e &#157;&#167;           > C8 65 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A79DFF0340, 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 0x000001A79DFF5BF0, 16 bytes long.
 Data: <&#160;e &#157;&#167;           > A0 65 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A79DFEF800, 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 0x000001A79DFF55B0, 16 bytes long.
 Data: <&#232;d &#157;&#167;           > E8 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A79DFF5F60, 16 bytes long.
 Data: <&#192;d &#157;&#167;           > C0 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A79DFF5970, 16 bytes long.
 Data: < d &#157;&#167;           > 98 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A79DFF5FB0, 16 bytes long.
 Data: <pd &#157;&#167;           > 70 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A79DFF5DD0, 16 bytes long.
 Data: <Hd &#157;&#167;           > 48 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A79DFF5920, 16 bytes long.
 Data: < d &#157;&#167;           > 20 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A79DFF5A10, 16 bytes long.
 Data: <0F &#157;&#167;           > 30 46 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A79DFF4630, 40 bytes long.
 Data: < Z &#157;&#167;   &#192;&#139;&#209;&#159;&#167;   > 10 5A FF 9D A7 01 00 00 C0 8B D1 9F A7 01 00 00 
{262} normal block at 0x000001A79DFF5F10, 16 bytes long.
 Data: < d &#157;&#167;           > 00 64 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A79DFF5830, 16 bytes long.
 Data: <&#216;c &#157;&#167;           > D8 63 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A79DFEF7A0, 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 0x000001A79DFF57E0, 16 bytes long.
 Data: <&#176;c &#157;&#167;           > B0 63 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A79DFF63B0, 992 bytes long.
 Data: <&#224;W &#157;&#167;   &#160;&#247;&#254;&#157;&#167;   > E0 57 FF 9D A7 01 00 00 A0 F7 FE 9D A7 01 00 00 
{94} normal block at 0x000001A79DFEF9E0, 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 0x000001A79DFEE7C0, 16 bytes long.
 Data: < G &#157;&#167;           > 80 47 FF 9D A7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A79DFF4780, 40 bytes long.
 Data: <&#192;&#231;&#254;&#157;&#167;   &#224;&#249;&#254;&#157;&#167;   > C0 E7 FE 9D A7 01 00 00 E0 F9 FE 9D A7 01 00 00 
{71} normal block at 0x000001A79DFEF530, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A79DFEE8B0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A79DFEF350, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A79DFEEC20, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A79DFEF260, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A79DFEEEF0, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A79DFEED60, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A79DFEEE50, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A79DFEE770, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A79DFEEB80, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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