Task 38678252

Name test_303-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6476_0
Workunit 31620082
Created 26 Oct 2026, 16:51:10 UTC
Sent 26 Oct 2026, 16:51:13 UTC
Report deadline 31 Oct 2026, 16:51:13 UTC
Received 26 Oct 2026, 18:04:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649517
Run time 36 min 6 sec
CPU time 32 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.95 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:28:58 (46000): wrapper (7.9.26016): starting
18:28:58 (46000): 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
18:28:59 (46000): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:28:59 (46000): 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.
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
19:03:54 (46000): C:/Windows/system32/cmd.exe exited; CPU time 1978.843750
19:03:54 (46000): 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: 55492743 bytes.
Dumping objects ->
{3835228} normal block at 0x000001DA04851CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001DA04851970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001DA048512E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001DA04851A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001DA04851890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001DA02AFE180, 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) : {3835140} normal block at 0x000001DA02A21AE0, 8 bytes long.
 Data: <  &#155; &#218;   > 00 00 9B 02 DA 01 00 00 
{3833987} normal block at 0x000001DA02A21450, 8 bytes long.
 Data: <&#192;&#170;  &#218;   > C0 AA 88 04 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001DA02A10DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001DA02A1A5A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001DA02A2B4E0, 16 bytes long.
 Data: < &#192;&#162; &#218;           > 98 C0 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001DA02A2B850, 16 bytes long.
 Data: <p&#192;&#162; &#218;           > 70 C0 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DA02A22080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001DA02A2B2B0, 16 bytes long.
 Data: <H&#192;&#162; &#218;           > 48 C0 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DA02A2B490, 16 bytes long.
 Data: < &#192;&#162; &#218;           > 20 C0 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DA02A2B710, 16 bytes long.
 Data: <&#248;&#191;&#162; &#218;           > F8 BF A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DA02A2AFE0, 16 bytes long.
 Data: <&#208;&#191;&#162; &#218;           > D0 BF A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DA02A29C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001DA02A2B210, 16 bytes long.
 Data: <&#168;#&#161; &#218;           > A8 23 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DA02A228C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001DA02A2AF90, 16 bytes long.
 Data: < #&#161; &#218;           > 80 23 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DA02A2B800, 16 bytes long.
 Data: <X#&#161; &#218;           > 58 23 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DA02A2AEF0, 16 bytes long.
 Data: <0#&#161; &#218;           > 30 23 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DA02A2B5D0, 16 bytes long.
 Data: < #&#161; &#218;           > 08 23 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA02A2B260, 16 bytes long.
 Data: <&#224;"&#161; &#218;           > E0 22 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DA02A2AEA0, 16 bytes long.
 Data: <&#184;"&#161; &#218;           > B8 22 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DA02A22DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001DA02A2BBC0, 16 bytes long.
 Data: < "&#161; &#218;           > 90 22 A1 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA02A12290, 320 bytes long.
 Data: <&#192;&#187;&#162; &#218;   &#160;-&#162; &#218;   > C0 BB A2 02 DA 01 00 00 A0 2D A2 02 DA 01 00 00 
{289} normal block at 0x000001DA02A2B170, 16 bytes long.
 Data: <&#176;&#191;&#162; &#218;           > B0 BF A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DA02A2AE00, 16 bytes long.
 Data: < &#191;&#162; &#218;           > 88 BF A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA02A22020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001DA02A2AE50, 16 bytes long.
 Data: <`&#191;&#162; &#218;           > 60 BF A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DA02A22920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001DA02A2B940, 16 bytes long.
 Data: <&#168;&#190;&#162; &#218;           > A8 BE A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA02A2BA80, 16 bytes long.
 Data: < &#190;&#162; &#218;           > 80 BE A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA02A2B8F0, 16 bytes long.
 Data: <X&#190;&#162; &#218;           > 58 BE A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA02A2AF40, 16 bytes long.
 Data: <0&#190;&#162; &#218;           > 30 BE A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA02A2B7B0, 16 bytes long.
 Data: < &#190;&#162; &#218;           > 08 BE A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA02A2BB70, 16 bytes long.
 Data: <&#224;&#189;&#162; &#218;           > E0 BD A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA02A2B350, 16 bytes long.
 Data: <P &#162; &#218;           > 50 99 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA02A29950, 40 bytes long.
 Data: <P&#179;&#162; &#218;    &#225;&#175; &#218;   > 50 B3 A2 02 DA 01 00 00 80 E1 AF 02 DA 01 00 00 
{275} normal block at 0x000001DA02A2B670, 16 bytes long.
 Data: <&#192;&#189;&#162; &#218;           > C0 BD A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA02A2B440, 16 bytes long.
 Data: < &#189;&#162; &#218;           > 98 BD A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA02A224A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001DA02A2B3A0, 16 bytes long.
 Data: <p&#189;&#162; &#218;           > 70 BD A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DA02A2BD70, 992 bytes long.
 Data: <&#160;&#179;&#162; &#218;   &#160;$&#162; &#218;   > A0 B3 A2 02 DA 01 00 00 A0 24 A2 02 DA 01 00 00 
{107} normal block at 0x000001DA02A222C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001DA02A21630, 16 bytes long.
 Data: <&#176;&#150;&#162; &#218;           > B0 96 A2 02 DA 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001DA02A296B0, 40 bytes long.
 Data: <0 &#162; &#218;   &#192;"&#162; &#218;   > 30 16 A2 02 DA 01 00 00 C0 22 A2 02 DA 01 00 00 
{84} normal block at 0x000001DA02A21DB0, 16 bytes long.
 Data: < &#234;Ls&#247;           > 80 EA 4C 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DA02A21180, 16 bytes long.
 Data: <@&#233;Ls&#247;           > 40 E9 4C 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DA02A219A0, 16 bytes long.
 Data: <&#248;WIs&#247;           > F8 57 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001DA02A21A90, 16 bytes long.
 Data: <&#216;WIs&#247;           > D8 57 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DA02A21270, 16 bytes long.
 Data: <P Is&#247;           > 50 04 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DA02A219F0, 16 bytes long.
 Data: <0 Is&#247;           > 30 04 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DA02A213B0, 16 bytes long.
 Data: <&#224; Is&#247;           > E0 02 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DA02A21D10, 16 bytes long.
 Data: <  Is&#247;           > 10 04 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DA02A21720, 16 bytes long.
 Data: <p Is&#247;           > 70 04 49 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DA02A21950, 16 bytes long.
 Data: < &#192;Gs&#247;           > 18 C0 47 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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