Task 38688574

Name test_719-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND6674_0
Workunit 31629912
Created 28 Oct 2026, 14:52:18 UTC
Sent 28 Oct 2026, 14:52:23 UTC
Report deadline 2 Nov 2026, 14:52:23 UTC
Received 28 Oct 2026, 15:14:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 21 min 21 sec
CPU time 21 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.81 MB
Peak swap size 13.00 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:53:27 (9292): wrapper (7.9.26016): starting
07:53:27 (9292): 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
07:53:28 (9292): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:53:28 (9292): 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
08:13:56 (9292): C:/Windows/system32/cmd.exe exited; CPU time 1269.828125
08:13:56 (9292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 13548111 bytes.
Dumping objects ->
{3835314} normal block at 0x0000021CF53D4830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000021CF53D47C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x0000021CF53D48A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x0000021CF53D4750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000021CF53D4600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x0000021CF7266040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000021CF727E940, 102 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) : {3835225} normal block at 0x0000021CF53CF120, 8 bytes long.
 Data: <  &#249;&#246;    > 00 00 F9 F6 1C 02 00 00 
{3834574} normal block at 0x0000021CF727E470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021CF53CE900, 8 bytes long.
 Data: < &#175;?&#245;    > 00 AF 3F F5 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021CF53D1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CF53BEB90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021CF53D5180, 16 bytes long.
 Data: < d=&#245;            > 18 64 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021CF53D5D10, 16 bytes long.
 Data: <&#240;c=&#245;            > F0 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CF53CFD10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021CF53D5680, 16 bytes long.
 Data: <&#200;c=&#245;            > C8 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CF53D55E0, 16 bytes long.
 Data: <&#160;c=&#245;            > A0 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CF53D5F40, 16 bytes long.
 Data: <xc=&#245;            > 78 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CF53D5B30, 16 bytes long.
 Data: <Pc=&#245;            > 50 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CF53D49F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021CF53D5810, 16 bytes long.
 Data: <&#200;&#181;;&#245;            > C8 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CF53CFFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021CF53D5770, 16 bytes long.
 Data: <&#160;&#181;;&#245;            > A0 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CF53D5540, 16 bytes long.
 Data: <x&#181;;&#245;            > 78 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021CF53D57C0, 16 bytes long.
 Data: <P&#181;;&#245;            > 50 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CF53D5360, 16 bytes long.
 Data: <(&#181;;&#245;            > 28 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021CF53D5950, 16 bytes long.
 Data: < &#181;;&#245;            > 00 B5 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CF53D5D60, 16 bytes long.
 Data: <&#216;&#180;;&#245;            > D8 B4 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CF53CFF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021CF53D5220, 16 bytes long.
 Data: <&#176;&#180;;&#245;            > B0 B4 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CF53BB4B0, 320 bytes long.
 Data: < R=&#245;    P&#255;<&#245;    > 20 52 3D F5 1C 02 00 00 50 FF 3C F5 1C 02 00 00 
{274} normal block at 0x0000021CF53D5630, 16 bytes long.
 Data: <0c=&#245;            > 30 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021CF53D5900, 16 bytes long.
 Data: < c=&#245;            > 08 63 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CF53CF950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021CF53D5EA0, 16 bytes long.
 Data: <&#224;b=&#245;            > E0 62 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021CF53CFCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021CF53D54F0, 16 bytes long.
 Data: <(b=&#245;            > 28 62 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CF53D58B0, 16 bytes long.
 Data: < b=&#245;            > 00 62 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021CF53D5A90, 16 bytes long.
 Data: <&#216;a=&#245;            > D8 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021CF53D5860, 16 bytes long.
 Data: <&#176;a=&#245;            > B0 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CF53D5CC0, 16 bytes long.
 Data: < a=&#245;            > 88 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021CF53D5C20, 16 bytes long.
 Data: <`a=&#245;            > 60 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021CF53D5AE0, 16 bytes long.
 Data: <&#224;F=&#245;            > E0 46 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021CF53D46E0, 40 bytes long.
 Data: <&#224;Z=&#245;    @`&&#247;    > E0 5A 3D F5 1C 02 00 00 40 60 26 F7 1C 02 00 00 
{260} normal block at 0x0000021CF53D5B80, 16 bytes long.
 Data: <@a=&#245;            > 40 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021CF53D6030, 16 bytes long.
 Data: < a=&#245;            > 18 61 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021CF53D0250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021CF53D5590, 16 bytes long.
 Data: <&#240;`=&#245;            > F0 60 3D F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021CF53D60F0, 992 bytes long.
 Data: < U=&#245;    P =&#245;    > 90 55 3D F5 1C 02 00 00 50 02 3D F5 1C 02 00 00 
{92} normal block at 0x0000021CF53CF710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021CF53CE9F0, 16 bytes long.
 Data: <&#240;&#254;;&#245;            > F0 FE 3B F5 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021CF53BFEF0, 40 bytes long.
 Data: <&#240;&#233;<&#245;     &#247;<&#245;    > F0 E9 3C F5 1C 02 00 00 10 F7 3C F5 1C 02 00 00 
{69} normal block at 0x0000021CF53CE9A0, 16 bytes long.
 Data: < &#234;T &#247;           > 80 EA 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021CF53CF300, 16 bytes long.
 Data: <@&#233;T &#247;           > 40 E9 54 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021CF53CE810, 16 bytes long.
 Data: <&#248;WQ &#247;           > F8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021CF53CF530, 16 bytes long.
 Data: <&#216;WQ &#247;           > D8 57 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021CF53CF490, 16 bytes long.
 Data: <P Q &#247;           > 50 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021CF53CED60, 16 bytes long.
 Data: <0 Q &#247;           > 30 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021CF53CF3A0, 16 bytes long.
 Data: <&#224; Q &#247;           > E0 02 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021CF53CEEA0, 16 bytes long.
 Data: <  Q &#247;           > 10 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021CF53CF170, 16 bytes long.
 Data: <p Q &#247;           > 70 04 51 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021CF53CEE50, 16 bytes long.
 Data: < &#192;O &#247;           > 18 C0 4F 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra