Task 38676066

Name test_719-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND6674_0
Workunit 31618002
Created 26 Oct 2026, 10:09:27 UTC
Sent 26 Oct 2026, 10:09:32 UTC
Report deadline 31 Oct 2026, 10:09:32 UTC
Received 26 Oct 2026, 12:31:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 55 min 8 sec
CPU time 1 hours 44 min 31 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 640.74 MB
Peak swap size 2.19 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:37:52 (4832): wrapper (7.9.26016): starting
04:37:52 (4832): 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
04:37:55 (4832): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:37:55 (4832): 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
06:30:34 (4832): C:/Windows/system32/cmd.exe exited; CPU time 6271.640625
06:30:34 (4832): 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: 73416441 bytes.
Dumping objects ->
{3835251} normal block at 0x000001A9E11152F0, 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 0x000001A9E1115C20, 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 0x000001A9E1115E50, 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 0x000001A9E1115520, 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 0x000001A9E1115A60, 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 0x000001A9E2ACC0C0, 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 0x000001A9E10B2050, 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 0x000001A9E10A7140, 8 bytes long.
 Data: <  &#254;&#224;&#169;   > 00 00 FE E0 A9 01 00 00 
{3834555} normal block at 0x000001A9E10B29D0, 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 0x000001A9E10A6E20, 8 bytes long.
 Data: < &#233;&#162;&#226;&#169;   > 90 E9 A2 E2 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A9E10AFFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A9E1095BC0, 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 0x000001A9E10B1330, 16 bytes long.
 Data: <&#216;4 &#225;&#169;           > D8 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A9E10B1AB0, 16 bytes long.
 Data: <&#176;4 &#225;&#169;           > B0 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A9E10AC480, 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 0x000001A9E10B1A60, 16 bytes long.
 Data: < 4 &#225;&#169;           > 88 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9E10B1D30, 16 bytes long.
 Data: <`4 &#225;&#169;           > 60 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9E10B19C0, 16 bytes long.
 Data: <84 &#225;&#169;           > 38 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9E10B1CE0, 16 bytes long.
 Data: < 4 &#225;&#169;           > 10 34 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9E10AB150, 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 0x000001A9E10B18D0, 16 bytes long.
 Data: <X[	&#225;&#169;           > 58 5B 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9E10AC3C0, 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 0x000001A9E10B1880, 16 bytes long.
 Data: <0[	&#225;&#169;           > 30 5B 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9E10B1A10, 16 bytes long.
 Data: < [	&#225;&#169;           > 08 5B 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9E10B1970, 16 bytes long.
 Data: <&#224;Z	&#225;&#169;           > E0 5A 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9E10B1240, 16 bytes long.
 Data: <&#184;Z	&#225;&#169;           > B8 5A 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9E10B17E0, 16 bytes long.
 Data: < Z	&#225;&#169;           > 90 5A 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9E10B1BF0, 16 bytes long.
 Data: <hZ	&#225;&#169;           > 68 5A 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9E10AC6C0, 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 0x000001A9E10B15B0, 16 bytes long.
 Data: <@Z	&#225;&#169;           > 40 5A 09 E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A9E1095A40, 320 bytes long.
 Data: <&#176;  &#225;&#169;   &#192;&#198; &#225;&#169;   > B0 15 0B E1 A9 01 00 00 C0 C6 0A E1 A9 01 00 00 
{268} normal block at 0x000001A9E10B11F0, 16 bytes long.
 Data: <&#240;3 &#225;&#169;           > F0 33 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9E10B11A0, 16 bytes long.
 Data: <&#200;3 &#225;&#169;           > C8 33 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A9E10AC660, 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 0x000001A9E10B1790, 16 bytes long.
 Data: <&#160;3 &#225;&#169;           > A0 33 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9E10AC900, 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 0x000001A9E10B1740, 16 bytes long.
 Data: <&#232;2 &#225;&#169;           > E8 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A9E10B1150, 16 bytes long.
 Data: <&#192;2 &#225;&#169;           > C0 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9E10B1B50, 16 bytes long.
 Data: < 2 &#225;&#169;           > 98 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A9E10B1B00, 16 bytes long.
 Data: <p2 &#225;&#169;           > 70 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A9E10B1920, 16 bytes long.
 Data: <H2 &#225;&#169;           > 48 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A9E10B1100, 16 bytes long.
 Data: < 2 &#225;&#169;           > 20 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A9E10B1C40, 16 bytes long.
 Data: <`&#180; &#225;&#169;           > 60 B4 0A E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A9E10AB460, 40 bytes long.
 Data: <@  &#225;&#169;   &#192;&#192;&#172;&#226;&#169;   > 40 1C 0B E1 A9 01 00 00 C0 C0 AC E2 A9 01 00 00 
{254} normal block at 0x000001A9E10B1060, 16 bytes long.
 Data: < 2 &#225;&#169;           > 00 32 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A9E10B0FC0, 16 bytes long.
 Data: <&#216;1 &#225;&#169;           > D8 31 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A9E10ACAE0, 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 0x000001A9E10B16F0, 16 bytes long.
 Data: <&#176;1 &#225;&#169;           > B0 31 0B E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A9E10B31B0, 992 bytes long.
 Data: <&#240;  &#225;&#169;   &#224;&#202; &#225;&#169;   > F0 16 0B E1 A9 01 00 00 E0 CA 0A E1 A9 01 00 00 
{86} normal block at 0x000001A9E10AD0E0, 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 0x000001A9E10A6CE0, 16 bytes long.
 Data: < &#179; &#225;&#169;           > 10 B3 0A E1 A9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001A9E10AB310, 40 bytes long.
 Data: <&#224;l &#225;&#169;   &#224;&#208; &#225;&#169;   > E0 6C 0A E1 A9 01 00 00 E0 D0 0A E1 A9 01 00 00 
{63} normal block at 0x000001A9E10A7050, 16 bytes long.
 Data: < &#234;&#201;^&#247;           > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A9E10A7230, 16 bytes long.
 Data: <@&#233;&#201;^&#247;           > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A9E10A66A0, 16 bytes long.
 Data: <&#248;W&#198;^&#247;           > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A9E10A71E0, 16 bytes long.
 Data: <&#216;W&#198;^&#247;           > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A9E10A6A60, 16 bytes long.
 Data: <P &#198;^&#247;           > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A9E10A6420, 16 bytes long.
 Data: <0 &#198;^&#247;           > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A9E10A6A10, 16 bytes long.
 Data: <&#224; &#198;^&#247;           > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A9E10A64C0, 16 bytes long.
 Data: <  &#198;^&#247;           > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A9E10A69C0, 16 bytes long.
 Data: <p &#198;^&#247;           > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A9E10A6790, 16 bytes long.
 Data: < &#192;&#196;^&#247;           > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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