Task 38687981

Name test_581-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND3939_0
Workunit 31629351
Created 28 Oct 2026, 10:51:40 UTC
Sent 28 Oct 2026, 10:51:41 UTC
Report deadline 2 Nov 2026, 10:51:41 UTC
Received 28 Oct 2026, 13:19:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 38 min 53 sec
CPU time 35 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,717.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.09 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:41:09 (7664): wrapper (7.9.26016): starting
13:41:09 (7664): 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
13:41:10 (7664): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:41:10 (7664): 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\6\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\6\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
14:19:01 (7664): C:/Windows/system32/cmd.exe exited; CPU time 2113.906250
14:19:01 (7664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 33552365 bytes.
Dumping objects ->
{3835286} normal block at 0x00000285043A5130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000285043A50C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x00000285043A4FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x00000285043A4E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x00000285043A4E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x0000028505F58590, 64 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 0x000002850438E800, 235 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) : {3835197} normal block at 0x000002850439DEE0, 8 bytes long.
 Data: <  4 &#133;   > 00 00 34 04 85 02 00 00 
{3834575} normal block at 0x000002850438E930, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002850439E2F0, 8 bytes long.
 Data: <&#160;K&#251; &#133;   > A0 4B FB 05 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000285043A2130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000285043959A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000285043A67D0, 16 bytes long.
 Data: <&#168;l: &#133;           > A8 6C 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000285043A59C0, 16 bytes long.
 Data: < l: &#133;           > 80 6C 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000285043A00A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000285043A5F10, 16 bytes long.
 Data: <Xl: &#133;           > 58 6C 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000285043A5EC0, 16 bytes long.
 Data: <0l: &#133;           > 30 6C 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285043A60A0, 16 bytes long.
 Data: < l: &#133;           > 08 6C 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285043A6500, 16 bytes long.
 Data: <&#224;k: &#133;           > E0 6B 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285043A54B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000285043A6460, 16 bytes long.
 Data: <&#232;&#241;8 &#133;           > E8 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002850439F8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000285043A65F0, 16 bytes long.
 Data: <&#192;&#241;8 &#133;           > C0 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000285043A5C90, 16 bytes long.
 Data: < &#241;8 &#133;           > 98 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000285043A6050, 16 bytes long.
 Data: <p&#241;8 &#133;           > 70 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000285043A65A0, 16 bytes long.
 Data: <H&#241;8 &#133;           > 48 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285043A6410, 16 bytes long.
 Data: < &#241;8 &#133;           > 20 F1 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000285043A5E20, 16 bytes long.
 Data: <&#248;&#240;8 &#133;           > F8 F0 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002850439FDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000285043A6780, 16 bytes long.
 Data: <&#208;&#240;8 &#133;           > D0 F0 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002850438F0D0, 320 bytes long.
 Data: < g: &#133;   &#160;&#253;9 &#133;   > 80 67 3A 04 85 02 00 00 A0 FD 39 04 85 02 00 00 
{269} normal block at 0x00000285043A5DD0, 16 bytes long.
 Data: <&#192;k: &#133;           > C0 6B 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000285043A66E0, 16 bytes long.
 Data: < k: &#133;           > 98 6B 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002850439FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000285043A6000, 16 bytes long.
 Data: <pk: &#133;           > 70 6B 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002850439F3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000285043A5C40, 16 bytes long.
 Data: <&#184;j: &#133;           > B8 6A 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000285043A6370, 16 bytes long.
 Data: < j: &#133;           > 90 6A 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000285043A6230, 16 bytes long.
 Data: <hj: &#133;           > 68 6A 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285043A6910, 16 bytes long.
 Data: <@j: &#133;           > 40 6A 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285043A5FB0, 16 bytes long.
 Data: < j: &#133;           > 18 6A 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000285043A6550, 16 bytes long.
 Data: <&#240;i: &#133;           > F0 69 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000285043A6140, 16 bytes long.
 Data: <@T: &#133;           > 40 54 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000285043A5440, 40 bytes long.
 Data: <@a: &#133;    &#133;&#245; &#133;   > 40 61 3A 04 85 02 00 00 90 85 F5 05 85 02 00 00 
{255} normal block at 0x00000285043A5AB0, 16 bytes long.
 Data: <&#208;i: &#133;           > D0 69 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000285043A6690, 16 bytes long.
 Data: <&#168;i: &#133;           > A8 69 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002850439FA40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000285043A5CE0, 16 bytes long.
 Data: < i: &#133;           > 80 69 3A 04 85 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000285043A6980, 992 bytes long.
 Data: <&#224;\: &#133;   @&#250;9 &#133;   > E0 5C 3A 04 85 02 00 00 40 FA 39 04 85 02 00 00 
{87} normal block at 0x000002850439F680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002850439DF80, 16 bytes long.
 Data: < &#215;8 &#133;           > 00 D7 38 04 85 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002850438D700, 40 bytes long.
 Data: < &#223;9 &#133;    &#246;9 &#133;   > 80 DF 39 04 85 02 00 00 80 F6 39 04 85 02 00 00 
{64} normal block at 0x000002850439E4D0, 16 bytes long.
 Data: < &#234;&#202;&#215;&#246;           > 80 EA CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002850439E250, 16 bytes long.
 Data: <@&#233;&#202;&#215;&#246;           > 40 E9 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002850439DE40, 16 bytes long.
 Data: <&#248;W&#199;&#215;&#246;           > F8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002850439DAD0, 16 bytes long.
 Data: <&#216;W&#199;&#215;&#246;           > D8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002850439DA30, 16 bytes long.
 Data: <P &#199;&#215;&#246;           > 50 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002850439E480, 16 bytes long.
 Data: <0 &#199;&#215;&#246;           > 30 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002850439D5D0, 16 bytes long.
 Data: <&#224; &#199;&#215;&#246;           > E0 02 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002850439E200, 16 bytes long.
 Data: <  &#199;&#215;&#246;           > 10 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002850439DB70, 16 bytes long.
 Data: <p &#199;&#215;&#246;           > 70 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002850439D6C0, 16 bytes long.
 Data: < &#192;&#197;&#215;&#246;           > 18 C0 C5 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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