Task 38677907

Name test_454-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND9391_0
Workunit 31619760
Created 26 Oct 2026, 15:47:20 UTC
Sent 26 Oct 2026, 15:47:25 UTC
Report deadline 31 Oct 2026, 15:47:25 UTC
Received 26 Oct 2026, 16:54:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625376
Run time 33 min 36 sec
CPU time 32 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.26 MB
Peak swap size 3.54 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:20:31 (4920): wrapper (7.9.26016): starting
00:20:31 (4920): 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
00:20:33 (4920): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:20:33 (4920): 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 'D:\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 'D:\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
00:53:09 (4920): C:/Windows/system32/cmd.exe exited; CPU time 1934.421875
00:53:09 (4920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 25399035 bytes.
Dumping objects ->
{3835056} normal block at 0x0000025D48DE26E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835045} normal block at 0x0000025D48DE21A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835034} normal block at 0x0000025D48DE1E90, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835023} normal block at 0x0000025D48DE2590, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835012} normal block at 0x0000025D4737B280, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3834981} normal block at 0x0000025D48E5BD40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3834970} normal block at 0x0000025D47378BB0, 200 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) : {3834967} normal block at 0x0000025D47376680, 8 bytes long.
 Data: <  &#196;H]   > 00 00 C4 48 5D 02 00 00 
{3834466} normal block at 0x0000025D47379320, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000025D47376810, 8 bytes long.
 Data: <&#208; &#222;H]   > D0 10 DE 48 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000025D473821D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D47365B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000025D47383BC0, 16 bytes long.
 Data: <&#200;B8G]           > C8 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025D473839E0, 16 bytes long.
 Data: <&#160;B8G]           > A0 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D4737D750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000025D47383990, 16 bytes long.
 Data: <xB8G]           > 78 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D47383210, 16 bytes long.
 Data: <PB8G]           > 50 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D47383710, 16 bytes long.
 Data: <(B8G]           > 28 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D47383EE0, 16 bytes long.
 Data: < B8G]           > 00 42 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D4737B050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000025D473836C0, 16 bytes long.
 Data: < Z6G]           > 98 5A 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D4737DC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000025D473838F0, 16 bytes long.
 Data: <pZ6G]           > 70 5A 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D473838A0, 16 bytes long.
 Data: <HZ6G]           > 48 5A 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D47383B20, 16 bytes long.
 Data: < Z6G]           > 20 5A 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D47383E90, 16 bytes long.
 Data: <&#248;Y6G]           > F8 59 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D47383D00, 16 bytes long.
 Data: <&#208;Y6G]           > D0 59 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D47383800, 16 bytes long.
 Data: <&#168;Y6G]           > A8 59 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D4737DFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000025D473831C0, 16 bytes long.
 Data: < Y6G]           > 80 59 36 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D47365980, 320 bytes long.
 Data: <&#192;18G]   &#240;&#223;7G]   > C0 31 38 47 5D 02 00 00 F0 DF 37 47 5D 02 00 00 
{267} normal block at 0x0000025D47383AD0, 16 bytes long.
 Data: <&#224;A8G]           > E0 41 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D47383A80, 16 bytes long.
 Data: <&#184;A8G]           > B8 41 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D4737D6F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000025D47383120, 16 bytes long.
 Data: < A8G]           > 90 41 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025D4737D930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000025D47383670, 16 bytes long.
 Data: <&#216;@8G]           > D8 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D47383D50, 16 bytes long.
 Data: <&#176;@8G]           > B0 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D473832B0, 16 bytes long.
 Data: < @8G]           > 88 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D47383300, 16 bytes long.
 Data: <`@8G]           > 60 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D47383760, 16 bytes long.
 Data: <8@8G]           > 38 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025D47383C60, 16 bytes long.
 Data: < @8G]           > 10 40 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025D47383CB0, 16 bytes long.
 Data: <`&#179;7G]           > 60 B3 37 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025D4737B360, 40 bytes long.
 Data: <&#176;<8G]   @&#189;&#229;H]   > B0 3C 38 47 5D 02 00 00 40 BD E5 48 5D 02 00 00 
{253} normal block at 0x0000025D47383850, 16 bytes long.
 Data: <&#240;?8G]           > F0 3F 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025D473837B0, 16 bytes long.
 Data: <&#200;?8G]           > C8 3F 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025D4737DBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000025D47383E40, 16 bytes long.
 Data: <&#160;?8G]           > A0 3F 38 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000025D47383FA0, 992 bytes long.
 Data: <@>8G]   &#208;&#219;7G]   > 40 3E 38 47 5D 02 00 00 D0 DB 37 47 5D 02 00 00 
{85} normal block at 0x0000025D4737D450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000025D473762C0, 16 bytes long.
 Data: < &#181;7G]           > 90 B5 37 47 5D 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000025D4737B590, 40 bytes long.
 Data: <&#192;b7G]   P&#212;7G]   > C0 62 37 47 5D 02 00 00 50 D4 37 47 5D 02 00 00 
{62} normal block at 0x0000025D47376E00, 16 bytes long.
 Data: < &#234;~&#192;&#247;           > 80 EA 7E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D47376590, 16 bytes long.
 Data: <@&#233;~&#192;&#247;           > 40 E9 7E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D47376D60, 16 bytes long.
 Data: <&#248;W{&#192;&#247;           > F8 57 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025D473763B0, 16 bytes long.
 Data: <&#216;W{&#192;&#247;           > D8 57 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025D47376270, 16 bytes long.
 Data: <P {&#192;&#247;           > 50 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025D473767C0, 16 bytes long.
 Data: <0 {&#192;&#247;           > 30 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025D473770D0, 16 bytes long.
 Data: <&#224; {&#192;&#247;           > E0 02 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025D473764F0, 16 bytes long.
 Data: <  {&#192;&#247;           > 10 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025D47376D10, 16 bytes long.
 Data: <p {&#192;&#247;           > 70 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000025D47376EF0, 16 bytes long.
 Data: < &#192;y&#192;&#247;           > 18 C0 79 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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