Task 38670547

Name test_405-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND1637_0
Workunit 31612793
Created 25 Oct 2026, 17:53:28 UTC
Sent 25 Oct 2026, 17:53:31 UTC
Report deadline 30 Oct 2026, 17:53:31 UTC
Received 25 Oct 2026, 19:22:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652945
Run time 21 min 53 sec
CPU time 20 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.49 MB
Peak swap size 9.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:01:30 (35892): wrapper (7.9.26016): starting
20:01:30 (35892): 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
20:01:31 (35892): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:31 (35892): 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
20:22:33 (35892): C:/Windows/system32/cmd.exe exited; CPU time 1219.453125
20:22:33 (35892): 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: 26289615 bytes.
Dumping objects ->
{3835496} normal block at 0x000001A8A2F1BF70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x000001A8A2F1C050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x000001A8A2F1C280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835463} normal block at 0x000001A8A2F1BDB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001A8A2F1BCD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835421} normal block at 0x000001A8A4D6C830, 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) : {3835408} normal block at 0x000001A8A2EF7AD0, 8 bytes long.
 Data: <  &#215;&#162;&#168;   > 00 00 D7 A2 A8 01 00 00 
{3833971} normal block at 0x000001A8A2EF7A80, 8 bytes long.
 Data: < &#233;&#241;&#162;&#168;   > 20 E9 F1 A2 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001A8A2EEC930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A8A2EE67D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001A8A2EF1B90, 16 bytes long.
 Data: <&#168;&#184;&#243;&#162;&#168;           > A8 B8 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A8A2EF19B0, 16 bytes long.
 Data: < &#184;&#243;&#162;&#168;           > 80 B8 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A8A2F3B040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001A8A2EF1960, 16 bytes long.
 Data: <X&#184;&#243;&#162;&#168;           > 58 B8 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A8A2EF1690, 16 bytes long.
 Data: <0&#184;&#243;&#162;&#168;           > 30 B8 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A8A2EF1B40, 16 bytes long.
 Data: < &#184;&#243;&#162;&#168;           > 08 B8 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8A2EF15F0, 16 bytes long.
 Data: <&#224;&#183;&#243;&#162;&#168;           > E0 B7 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A8A2EF2C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001A8A2EF15A0, 16 bytes long.
 Data: <xk&#239;&#162;&#168;           > 78 6B EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8A2F3AF20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001A8A2EF1550, 16 bytes long.
 Data: <Pk&#239;&#162;&#168;           > 50 6B EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8A2EF14B0, 16 bytes long.
 Data: <(k&#239;&#162;&#168;           > 28 6B EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8A2EF11E0, 16 bytes long.
 Data: < k&#239;&#162;&#168;           > 00 6B EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8A2EF1190, 16 bytes long.
 Data: <&#216;j&#239;&#162;&#168;           > D8 6A EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A8A2EF75D0, 16 bytes long.
 Data: <&#176;j&#239;&#162;&#168;           > B0 6A EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8A2EF7530, 16 bytes long.
 Data: < j&#239;&#162;&#168;           > 88 6A EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A8A2F3B100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001A8A2EF7C60, 16 bytes long.
 Data: <`j&#239;&#162;&#168;           > 60 6A EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8A2EF6A60, 320 bytes long.
 Data: <`|&#239;&#162;&#168;    &#177;&#243;&#162;&#168;   > 60 7C EF A2 A8 01 00 00 00 B1 F3 A2 A8 01 00 00 
{281} normal block at 0x000001A8A2EF7C10, 16 bytes long.
 Data: <&#192;&#183;&#243;&#162;&#168;           > C0 B7 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8A2EF7BC0, 16 bytes long.
 Data: < &#183;&#243;&#162;&#168;           > 98 B7 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8A2F3AEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001A8A2EF7B70, 16 bytes long.
 Data: <p&#183;&#243;&#162;&#168;           > 70 B7 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8A2F3AFE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001A8A2EF7B20, 16 bytes long.
 Data: <&#184;&#182;&#243;&#162;&#168;           > B8 B6 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8A2EF7A30, 16 bytes long.
 Data: < &#182;&#243;&#162;&#168;           > 90 B6 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A8A2EF7580, 16 bytes long.
 Data: <h&#182;&#243;&#162;&#168;           > 68 B6 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8A2EF78F0, 16 bytes long.
 Data: <@&#182;&#243;&#162;&#168;           > 40 B6 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8A2EF78A0, 16 bytes long.
 Data: < &#182;&#243;&#162;&#168;           > 18 B6 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A8A2EF7850, 16 bytes long.
 Data: <&#240;&#181;&#243;&#162;&#168;           > F0 B5 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A8A2EF79E0, 16 bytes long.
 Data: <&#176;-&#239;&#162;&#168;           > B0 2D EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8A2EF2DB0, 40 bytes long.
 Data: <&#224;y&#239;&#162;&#168;   0&#200;&#214;&#164;&#168;   > E0 79 EF A2 A8 01 00 00 30 C8 D6 A4 A8 01 00 00 
{267} normal block at 0x000001A8A2EF7940, 16 bytes long.
 Data: <&#208;&#181;&#243;&#162;&#168;           > D0 B5 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8A2EF7710, 16 bytes long.
 Data: <&#168;&#181;&#243;&#162;&#168;           > A8 B5 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8A2F3B220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001A8A2EF7800, 16 bytes long.
 Data: < &#181;&#243;&#162;&#168;           > 80 B5 F3 A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8A2F3B580, 992 bytes long.
 Data: < x&#239;&#162;&#168;    &#178;&#243;&#162;&#168;   > 00 78 EF A2 A8 01 00 00 20 B2 F3 A2 A8 01 00 00 
{99} normal block at 0x000001A8A2EEFA00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001A8A2EF1A00, 16 bytes long.
 Data: <p/&#239;&#162;&#168;           > 70 2F EF A2 A8 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001A8A2EF2F70, 40 bytes long.
 Data: <  &#239;&#162;&#168;    &#250;&#238;&#162;&#168;   > 00 1A EF A2 A8 01 00 00 00 FA EE A2 A8 01 00 00 
{76} normal block at 0x000001A8A2EF1F00, 16 bytes long.
 Data: < &#234;&#245;&#179;&#247;           > 80 EA F5 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A8A2EF1FF0, 16 bytes long.
 Data: <@&#233;&#245;&#179;&#247;           > 40 E9 F5 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A8A2EF1370, 16 bytes long.
 Data: <&#248;W&#242;&#179;&#247;           > F8 57 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A8A2EF1500, 16 bytes long.
 Data: <&#216;W&#242;&#179;&#247;           > D8 57 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A8A2EF16E0, 16 bytes long.
 Data: <P &#242;&#179;&#247;           > 50 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A8A2EF1EB0, 16 bytes long.
 Data: <0 &#242;&#179;&#247;           > 30 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A8A2EF1DC0, 16 bytes long.
 Data: <&#224; &#242;&#179;&#247;           > E0 02 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A8A2EF1320, 16 bytes long.
 Data: <  &#242;&#179;&#247;           > 10 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8A2EF1410, 16 bytes long.
 Data: <p &#242;&#179;&#247;           > 70 04 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8A2EF1780, 16 bytes long.
 Data: < &#192;&#240;&#179;&#247;           > 18 C0 F0 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra