Task 38684109

Name test_654-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4306_0
Workunit 31625633
Created 27 Oct 2026, 14:44:29 UTC
Sent 27 Oct 2026, 14:44:35 UTC
Report deadline 1 Nov 2026, 14:44:35 UTC
Received 27 Oct 2026, 15:55:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 hours 5 min 43 sec
CPU time 55 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.17 MB
Peak swap size 2.23 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:51:56 (7796): wrapper (7.9.26016): starting
08:51:56 (7796): 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
08:51:58 (7796): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:58 (7796): 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\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 'C:\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
09:54:55 (7796): C:/Windows/system32/cmd.exe exited; CPU time 3304.750000
09:54:55 (7796): 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: 41679667 bytes.
Dumping objects ->
{3835251} normal block at 0x000001D793035310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001D793034A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001D793034F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001D7930355B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001D793034B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001D792F1BF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001D7913E2AB0, 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) : {3835162} normal block at 0x000001D7913D7170, 8 bytes long.
 Data: <  :&#145;&#215;   > 00 00 3A 91 D7 01 00 00 
{3834555} normal block at 0x000001D7913E1DA0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001D7913D6DB0, 8 bytes long.
 Data: < !E&#145;&#215;   > 80 21 45 91 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D7913DFE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D7913CA990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D7913E0E80, 16 bytes long.
 Data: <86>&#145;&#215;           > 38 36 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7913E11F0, 16 bytes long.
 Data: < 6>&#145;&#215;           > 10 36 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7913DCBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D7913E1420, 16 bytes long.
 Data: <&#232;5>&#145;&#215;           > E8 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7913E1560, 16 bytes long.
 Data: <&#192;5>&#145;&#215;           > C0 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7913E1100, 16 bytes long.
 Data: < 5>&#145;&#215;           > 98 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D7913E1BF0, 16 bytes long.
 Data: <p5>&#145;&#215;           > 70 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7913DB000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D7913E11A0, 16 bytes long.
 Data: <8&#194;=&#145;&#215;           > 38 C2 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7913DC7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D7913E14C0, 16 bytes long.
 Data: < &#194;=&#145;&#215;           > 10 C2 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7913E0F70, 16 bytes long.
 Data: <&#232;&#193;=&#145;&#215;           > E8 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7913E1830, 16 bytes long.
 Data: <&#192;&#193;=&#145;&#215;           > C0 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7913E16F0, 16 bytes long.
 Data: < &#193;=&#145;&#215;           > 98 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7913E10B0, 16 bytes long.
 Data: <p&#193;=&#145;&#215;           > 70 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7913E1510, 16 bytes long.
 Data: <H&#193;=&#145;&#215;           > 48 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7913DC8B0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001D7913E19C0, 16 bytes long.
 Data: < &#193;=&#145;&#215;           > 20 C1 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D7913DC120, 320 bytes long.
 Data: <&#192; >&#145;&#215;   &#176;&#200;=&#145;&#215;   > C0 19 3E 91 D7 01 00 00 B0 C8 3D 91 D7 01 00 00 
{268} normal block at 0x000001D7913E1A60, 16 bytes long.
 Data: <P5>&#145;&#215;           > 50 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7913E1740, 16 bytes long.
 Data: <(5>&#145;&#215;           > 28 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7913DC5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D7913E0FC0, 16 bytes long.
 Data: < 5>&#145;&#215;           > 00 35 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7913DC730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D7913E1B50, 16 bytes long.
 Data: <H4>&#145;&#215;           > 48 34 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7913E18D0, 16 bytes long.
 Data: < 4>&#145;&#215;           > 20 34 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D7913E0D90, 16 bytes long.
 Data: <&#248;3>&#145;&#215;           > F8 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D7913E1C90, 16 bytes long.
 Data: <&#208;3>&#145;&#215;           > D0 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D7913E1650, 16 bytes long.
 Data: <&#168;3>&#145;&#215;           > A8 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D7913E1970, 16 bytes long.
 Data: < 3>&#145;&#215;           > 80 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D7913E0E30, 16 bytes long.
 Data: <&#240;&#179;=&#145;&#215;           > F0 B3 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D7913DB3F0, 40 bytes long.
 Data: <0 >&#145;&#215;   @&#191;&#241;&#146;&#215;   > 30 0E 3E 91 D7 01 00 00 40 BF F1 92 D7 01 00 00 
{254} normal block at 0x000001D7913E17E0, 16 bytes long.
 Data: <`3>&#145;&#215;           > 60 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D7913E12E0, 16 bytes long.
 Data: <83>&#145;&#215;           > 38 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D7913DC6D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D7913E1880, 16 bytes long.
 Data: < 3>&#145;&#215;           > 10 33 3E 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D7913E3310, 992 bytes long.
 Data: <  >&#145;&#215;   &#208;&#198;=&#145;&#215;   > 80 18 3E 91 D7 01 00 00 D0 C6 3D 91 D7 01 00 00 
{86} normal block at 0x000001D7913DCDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D7913D66D0, 16 bytes long.
 Data: < &#183;=&#145;&#215;           > 00 B7 3D 91 D7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D7913DB700, 40 bytes long.
 Data: <&#208;f=&#145;&#215;   &#240;&#205;=&#145;&#215;   > D0 66 3D 91 D7 01 00 00 F0 CD 3D 91 D7 01 00 00 
{63} normal block at 0x000001D7913D6EA0, 16 bytes long.
 Data: < &#234;&#139;v&#246;           > 80 EA 8B 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7913D7120, 16 bytes long.
 Data: <@&#233;&#139;v&#246;           > 40 E9 8B 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D7913D6FE0, 16 bytes long.
 Data: <&#248;W v&#246;           > F8 57 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7913D6D10, 16 bytes long.
 Data: <&#216;W v&#246;           > D8 57 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7913D6810, 16 bytes long.
 Data: <P  v&#246;           > 50 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D7913D6630, 16 bytes long.
 Data: <0  v&#246;           > 30 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D7913D6D60, 16 bytes long.
 Data: <&#224;  v&#246;           > E0 02 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D7913D6EF0, 16 bytes long.
 Data: <   v&#246;           > 10 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D7913D6360, 16 bytes long.
 Data: <p  v&#246;           > 70 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D7913D68B0, 16 bytes long.
 Data: < &#192;&#134;v&#246;           > 18 C0 86 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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