Task 38680459

Name	test_56-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND8245_0
Workunit	31622179
Created	27 Oct 2026, 0:03:25 UTC
Sent	27 Oct 2026, 0:03:39 UTC
Report deadline	1 Nov 2026, 0:03:39 UTC
Received	27 Oct 2026, 2:03:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	539539
Run time	1 hours 4 min 48 sec
CPU time	1 hours 2 min 53 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,056.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	680.04 MB
Peak swap size	5.22 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:14:25 (4408): wrapper (7.9.26016): starting
01:14:25 (4408): 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
01:14:26 (4408): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:14:26 (4408): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835183} normal block at 0x0000015A866F77F0, 8 bytes long.
 Data: <  m Z   > 00 00 6D 86 5A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000015A86772AC0, 1080 bytes long.
 Data: < $              > B8 24 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000015A86700990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:14:59 (18112): wrapper (7.9.26016): starting
02:14:59 (18112): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
02:21:43 (18112): C:/Windows/system32/cmd.exe exited; CPU time 379.109375
02:21:43 (18112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 6157879 bytes.
Dumping objects ->
{1625} normal block at 0x0000015C7E5E1DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x0000015C7E5E1D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x0000015C7E5E1950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x0000015C7E5E1AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000015C7E5E1C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x0000015C7E5DD230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000015C7E5DD190, 85 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) : {1536} normal block at 0x0000015C7E5E2910, 8 bytes long.
 Data: <  W~\   > 00 00 57 7E 5C 01 00 00 
{908} normal block at 0x0000015C7E5C5D80, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x0000015C7E5E2780, 8 bytes long.
 Data: < 8^~\   > D0 38 5E 7E 5C 01 00 00 
{289} normal block at 0x0000015C7E5CAD00, 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 0x0000015C7E5E2B90, 16 bytes long.
 Data: < 7^~\           > D8 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015C7E5E24B0, 16 bytes long.
 Data: < 7^~\           > B0 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015C7E5DD720, 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 0x0000015C7E5E2460, 16 bytes long.
 Data: < 7^~\           > 88 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015C7E5E2410, 16 bytes long.
 Data: <`7^~\           > 60 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015C7E5E23C0, 16 bytes long.
 Data: <87^~\           > 38 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C7E5E2230, 16 bytes long.
 Data: < 7^~\           > 10 37 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015C7E5E1BF0, 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 0x0000015C7E5E29B0, 16 bytes long.
 Data: <X ]~\           > 58 D4 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C7E5DE2C0, 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 0x0000015C7E5E2550, 16 bytes long.
 Data: <0 ]~\           > 30 D4 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015C7E5E20F0, 16 bytes long.
 Data: <  ]~\           > 08 D4 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015C7E5E2EB0, 16 bytes long.
 Data: <  ]~\           > E0 D3 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C7E5E2FF0, 16 bytes long.
 Data: <  ]~\           > B8 D3 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015C7E5E2960, 16 bytes long.
 Data: <  ]~\           > 90 D3 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015C7E5E2FA0, 16 bytes long.
 Data: <h ]~\           > 68 D3 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015C7E5DE440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000015C7E5E2F50, 16 bytes long.
 Data: <@ ]~\           > 40 D3 5D 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C7E5DD340, 320 bytes long.
 Data: <P/^~\   @ ]~\   > 50 2F 5E 7E 5C 01 00 00 40 E4 5D 7E 5C 01 00 00 
{268} normal block at 0x0000015C7E5E2CD0, 16 bytes long.
 Data: < 6^~\           > F0 36 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015C7E5E2730, 16 bytes long.
 Data: < 6^~\           > C8 36 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015C7E5DDF00, 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 0x0000015C7E5E2500, 16 bytes long.
 Data: < 6^~\           > A0 36 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015C7E5DDD80, 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 0x0000015C7E5E2C80, 16 bytes long.
 Data: < 5^~\           > E8 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015C7E5E2690, 16 bytes long.
 Data: < 5^~\           > C0 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015C7E5E2870, 16 bytes long.
 Data: < 5^~\           > 98 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015C7E5E2E60, 16 bytes long.
 Data: <p5^~\           > 70 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015C7E5E2190, 16 bytes long.
 Data: <H5^~\           > 48 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015C7E5E28C0, 16 bytes long.
 Data: < 5^~\           > 20 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015C7E5E26E0, 16 bytes long.
 Data: <  ^~\           > E0 18 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015C7E5E18E0, 40 bytes long.
 Data: < &^~\   0 ]~\   > E0 26 5E 7E 5C 01 00 00 30 D2 5D 7E 5C 01 00 00 
{254} normal block at 0x0000015C7E5E2C30, 16 bytes long.
 Data: < 5^~\           > 00 35 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015C7E5E21E0, 16 bytes long.
 Data: < 4^~\           > D8 34 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015C7E5DD6C0, 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 0x0000015C7E5E3040, 16 bytes long.
 Data: < 4^~\           > B0 34 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000015C7E5E34B0, 992 bytes long.
 Data: <@0^~\     ]~\   > 40 30 5E 7E 5C 01 00 00 C0 D6 5D 7E 5C 01 00 00 
{86} normal block at 0x0000015C7E5DD5A0, 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 0x0000015C7E5D7CF0, 16 bytes long.
 Data: <  ^~\           > D0 1C 5E 7E 5C 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000015C7E5E1CD0, 40 bytes long.
 Data: < |]~\     ]~\   > F0 7C 5D 7E 5C 01 00 00 A0 D5 5D 7E 5C 01 00 00 
{63} normal block at 0x0000015C7E5D7840, 16 bytes long.
 Data: <  %             > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015C7E5D8060, 16 bytes long.
 Data: <@ %             > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015C7E5D75C0, 16 bytes long.
 Data: < W"             > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015C7E5D7D90, 16 bytes long.
 Data: < W"             > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015C7E5D7480, 16 bytes long.
 Data: <P "             > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015C7E5D7BB0, 16 bytes long.
 Data: <0 "             > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015C7E5D8100, 16 bytes long.
 Data: <  "             > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015C7E5D7B10, 16 bytes long.
 Data: <  "             > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015C7E5D7610, 16 bytes long.
 Data: <p "             > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000015C7E5D7F20, 16 bytes long.
 Data: <                > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>