Task 38656143

Name test_450-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND3840_0
Workunit 31599886
Created 24 Oct 2026, 10:21:15 UTC
Sent 24 Oct 2026, 10:21:23 UTC
Report deadline 29 Oct 2026, 10:21:23 UTC
Received 24 Oct 2026, 11:53:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593343
Run time 56 min 27 sec
CPU time 53 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.13 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:37:41 (48112): wrapper (7.9.26016): starting
19:37:41 (48112): 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
19:37:43 (48112): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:37:43 (48112): 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 'E:\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 'E:\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.
20:39:12 (64856): wrapper (7.9.26016): starting
20:39:12 (64856): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; E:\ProgramData\BOINC\slots\0\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
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
20:52:03 (64856): C:/Windows/system32/cmd.exe exited; CPU time 744.296875
20:52:03 (64856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 16548932 bytes.
Dumping objects ->
{1869} normal block at 0x000001543A6D5370, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1858} normal block at 0x000001543A6D4D50, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1847} normal block at 0x000001543A6D4F80, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1836} normal block at 0x000001543A6D4EA0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1825} normal block at 0x000001543A6D4C70, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{1794} normal block at 0x000001543A6BF0F0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1783} normal block at 0x000001543A6BB790, 135 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) : {1780} normal block at 0x000001543A6D5A30, 8 bytes long.
 Data: <  j:T   > 00 00 6A 3A 54 01 00 00 
{1034} normal block at 0x000001543A6BE730, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{301} normal block at 0x000001543A6D5DA0, 8 bytes long.
 Data: < nm:T   > 10 6E 6D 3A 54 01 00 00 
{292} normal block at 0x000001543A6C64A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001543A6D6070, 16 bytes long.
 Data: < mm:T           > 18 6D 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001543A6D6840, 16 bytes long.
 Data: < lm:T           > F0 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001543A6D42C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001543A6D5B70, 16 bytes long.
 Data: < lm:T           > C8 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001543A6D6020, 16 bytes long.
 Data: < lm:T           > A0 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001543A6D5DF0, 16 bytes long.
 Data: <xlm:T           > 78 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001543A6D6520, 16 bytes long.
 Data: <Plm:T           > 50 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001543A6D5290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001543A6D6390, 16 bytes long.
 Data: <  l:T           > B8 93 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001543A6D44A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001543A6D5D00, 16 bytes long.
 Data: <  l:T           > 90 93 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001543A6D61B0, 16 bytes long.
 Data: <h l:T           > 68 93 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001543A6D5D50, 16 bytes long.
 Data: <@ l:T           > 40 93 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001543A6D66B0, 16 bytes long.
 Data: <  l:T           > 18 93 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001543A6D6160, 16 bytes long.
 Data: <  l:T           > F0 92 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001543A6D5FD0, 16 bytes long.
 Data: <  l:T           > C8 92 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001543A6D4200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001543A6D65C0, 16 bytes long.
 Data: <  l:T           > A0 92 6C 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001543A6C92A0, 320 bytes long.
 Data: < em:T    Bm:T   > C0 65 6D 3A 54 01 00 00 00 42 6D 3A 54 01 00 00 
{271} normal block at 0x000001543A6D5AD0, 16 bytes long.
 Data: <0lm:T           > 30 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001543A6D62F0, 16 bytes long.
 Data: < lm:T           > 08 6C 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001543A6D4080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001543A6D6340, 16 bytes long.
 Data: < km:T           > E0 6B 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001543A6D4440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001543A6D67F0, 16 bytes long.
 Data: <(km:T           > 28 6B 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001543A6D6980, 16 bytes long.
 Data: < km:T           > 00 6B 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001543A6D5F80, 16 bytes long.
 Data: < jm:T           > D8 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001543A6D6930, 16 bytes long.
 Data: < jm:T           > B0 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001543A6D64D0, 16 bytes long.
 Data: < jm:T           > 88 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001543A6D6570, 16 bytes long.
 Data: <`jm:T           > 60 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001543A6D6750, 16 bytes long.
 Data: < Sm:T           > 00 53 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001543A6D5300, 40 bytes long.
 Data: <Pgm:T     k:T   > 50 67 6D 3A 54 01 00 00 F0 F0 6B 3A 54 01 00 00 
{257} normal block at 0x000001543A6D68E0, 16 bytes long.
 Data: <@jm:T           > 40 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001543A6D5C10, 16 bytes long.
 Data: < jm:T           > 18 6A 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001543A6D3EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001543A6D5E40, 16 bytes long.
 Data: < im:T           > F0 69 6D 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001543A6D69F0, 992 bytes long.
 Data: <@^m:T    >m:T   > 40 5E 6D 3A 54 01 00 00 A0 3E 6D 3A 54 01 00 00 
{89} normal block at 0x000001543A6D3D20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001543A6CF700, 16 bytes long.
 Data: <  k:T           > 80 F0 6B 3A 54 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001543A6BF080, 40 bytes long.
 Data: <  l:T    =m:T   > 00 F7 6C 3A 54 01 00 00 20 3D 6D 3A 54 01 00 00 
{64} normal block at 0x000001543A6CF430, 16 bytes long.
 Data: <                > 80 EA 9D D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001543A6CF160, 16 bytes long.
 Data: <@               > 40 E9 9D D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001543A6CF3E0, 16 bytes long.
 Data: < W              > F8 57 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001543A6CF390, 16 bytes long.
 Data: < W              > D8 57 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001543A6CF340, 16 bytes long.
 Data: <P               > 50 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001543A6CEDA0, 16 bytes long.
 Data: <0               > 30 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001543A6CF020, 16 bytes long.
 Data: <                > E0 02 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001543A6CFA70, 16 bytes long.
 Data: <                > 10 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001543A6CF250, 16 bytes long.
 Data: <p               > 70 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001543A6CF6B0, 16 bytes long.
 Data: <                > 18 C0 98 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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