Task 38687640

Name test_596-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND2903_0
Workunit 31629024
Created 28 Oct 2026, 8:53:56 UTC
Sent 28 Oct 2026, 8:54:07 UTC
Report deadline 2 Nov 2026, 8:54:07 UTC
Received 28 Oct 2026, 9:26:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 32 min 16 sec
CPU time 2 hours 25 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,795.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.41 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:54:16 (27000): wrapper (7.9.26016): starting
09:54:16 (27000): 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
09:54:17 (27000): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:54:17 (27000): 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\66\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\66\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
10:24:57 (27000): C:/Windows/system32/cmd.exe exited; CPU time 8744.828125
10:24:57 (27000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 35544909 bytes.
Dumping objects ->
{3835524} normal block at 0x000001B2C684E340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001B2C684E2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001B2C4C54E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000001B2C4C54D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001B2C4C552D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000001B2C689AF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835436} normal block at 0x000001B2C4C4E300, 8 bytes long.
 Data: <  &#192;&#196;&#178;   > 00 00 C0 C4 B2 01 00 00 
{3833967} normal block at 0x000001B2C4C4E120, 8 bytes long.
 Data: <&#192;&#229;&#210;&#196;&#178;   > C0 E5 D2 C4 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B2C4C517E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B2C4C46350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B2C4C55B60, 16 bytes long.
 Data: <&#200;m&#197;&#196;&#178;           > C8 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B2C4C560B0, 16 bytes long.
 Data: <&#160;m&#197;&#196;&#178;           > A0 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B2C4C50130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B2C4C56830, 16 bytes long.
 Data: <xm&#197;&#196;&#178;           > 78 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B2C4C55F20, 16 bytes long.
 Data: <Pm&#197;&#196;&#178;           > 50 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B2C4C56790, 16 bytes long.
 Data: <(m&#197;&#196;&#178;           > 28 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B2C4C559D0, 16 bytes long.
 Data: < m&#197;&#196;&#178;           > 00 6D C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B2C4C55180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B2C4C566A0, 16 bytes long.
 Data: <X&#241;&#196;&#196;&#178;           > 58 F1 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B2C4C4F2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B2C4C55FC0, 16 bytes long.
 Data: <0&#241;&#196;&#196;&#178;           > 30 F1 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B2C4C55AC0, 16 bytes long.
 Data: < &#241;&#196;&#196;&#178;           > 08 F1 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B2C4C56330, 16 bytes long.
 Data: <&#224;&#240;&#196;&#196;&#178;           > E0 F0 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B2C4C56740, 16 bytes long.
 Data: <&#184;&#240;&#196;&#196;&#178;           > B8 F0 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B2C4C55E80, 16 bytes long.
 Data: < &#240;&#196;&#196;&#178;           > 90 F0 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2C4C56510, 16 bytes long.
 Data: <h&#240;&#196;&#196;&#178;           > 68 F0 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B2C4C4F3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B2C4C55E30, 16 bytes long.
 Data: <@&#240;&#196;&#196;&#178;           > 40 F0 C4 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B2C4C4F040, 320 bytes long.
 Data: <0^&#197;&#196;&#178;   &#176;&#243;&#196;&#196;&#178;   > 30 5E C5 C4 B2 01 00 00 B0 F3 C4 C4 B2 01 00 00 
{279} normal block at 0x000001B2C4C55CF0, 16 bytes long.
 Data: <&#224;l&#197;&#196;&#178;           > E0 6C C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B2C4C564C0, 16 bytes long.
 Data: <&#184;l&#197;&#196;&#178;           > B8 6C C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B2C4C4FA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B2C4C56240, 16 bytes long.
 Data: < l&#197;&#196;&#178;           > 90 6C C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B2C4C4FE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B2C4C56470, 16 bytes long.
 Data: <&#216;k&#197;&#196;&#178;           > D8 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B2C4C55DE0, 16 bytes long.
 Data: <&#176;k&#197;&#196;&#178;           > B0 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B2C4C55ED0, 16 bytes long.
 Data: < k&#197;&#196;&#178;           > 88 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B2C4C55A20, 16 bytes long.
 Data: <`k&#197;&#196;&#178;           > 60 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B2C4C55C00, 16 bytes long.
 Data: <8k&#197;&#196;&#178;           > 38 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B2C4C55F70, 16 bytes long.
 Data: < k&#197;&#196;&#178;           > 10 6B C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B2C4C56560, 16 bytes long.
 Data: <@S&#197;&#196;&#178;           > 40 53 C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B2C4C55340, 40 bytes long.
 Data: <`e&#197;&#196;&#178;   0&#175;&#137;&#198;&#178;   > 60 65 C5 C4 B2 01 00 00 30 AF 89 C6 B2 01 00 00 
{265} normal block at 0x000001B2C4C55CA0, 16 bytes long.
 Data: <&#240;j&#197;&#196;&#178;           > F0 6A C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B2C4C56060, 16 bytes long.
 Data: <&#200;j&#197;&#196;&#178;           > C8 6A C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B2C4C4F950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B2C4C55D90, 16 bytes long.
 Data: <&#160;j&#197;&#196;&#178;           > A0 6A C5 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B2C4C56AA0, 992 bytes long.
 Data: < ]&#197;&#196;&#178;   P&#249;&#196;&#196;&#178;   > 90 5D C5 C4 B2 01 00 00 50 F9 C4 C4 B2 01 00 00 
{97} normal block at 0x000001B2C4C4F4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B2C4C4DDB0, 16 bytes long.
 Data: <&#160;&#223;&#195;&#196;&#178;           > A0 DF C3 C4 B2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B2C4C3DFA0, 40 bytes long.
 Data: <&#176;&#221;&#196;&#196;&#178;   &#208;&#244;&#196;&#196;&#178;   > B0 DD C4 C4 B2 01 00 00 D0 F4 C4 C4 B2 01 00 00 
{74} normal block at 0x000001B2C4C4DBD0, 16 bytes long.
 Data: < &#234;&#188;&#242;&#246;           > 80 EA BC F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B2C4C4E210, 16 bytes long.
 Data: <@&#233;&#188;&#242;&#246;           > 40 E9 BC F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B2C4C4E080, 16 bytes long.
 Data: <&#248;W&#185;&#242;&#246;           > F8 57 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B2C4C4D810, 16 bytes long.
 Data: <&#216;W&#185;&#242;&#246;           > D8 57 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B2C4C4E1C0, 16 bytes long.
 Data: <P &#185;&#242;&#246;           > 50 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B2C4C4DB80, 16 bytes long.
 Data: <0 &#185;&#242;&#246;           > 30 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B2C4C4E2B0, 16 bytes long.
 Data: <&#224; &#185;&#242;&#246;           > E0 02 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B2C4C4DCC0, 16 bytes long.
 Data: <  &#185;&#242;&#246;           > 10 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B2C4C4E620, 16 bytes long.
 Data: <p &#185;&#242;&#246;           > 70 04 B9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B2C4C4E490, 16 bytes long.
 Data: < &#192;&#183;&#242;&#246;           > 18 C0 B7 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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