Task 38682668

Name test_557-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND5717_0
Workunit 31624265
Created 27 Oct 2026, 8:35:50 UTC
Sent 27 Oct 2026, 8:36:00 UTC
Report deadline 1 Nov 2026, 8:36:00 UTC
Received 27 Oct 2026, 12:33:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 55 min 49 sec
CPU time 1 hours 42 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.62 MB
Peak swap size 2.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:38:49 (9352): wrapper (7.9.26016): starting
04:38:49 (9352): 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
04:38:52 (9352): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:52 (9352): 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\4\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\4\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
06:32:21 (9352): C:/Windows/system32/cmd.exe exited; CPU time 6139.000000
06:32:21 (9352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 75254899 bytes.
Dumping objects ->
{3835279} normal block at 0x000001CF4E431410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001CF4E4307D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001CF4E4314F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000001CF4E430A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001CF4E430E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000001CF4E56B880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001CF4CAC32C0, 235 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) : {3835190} normal block at 0x000001CF4CAB6730, 8 bytes long.
 Data: <  &#162;L&#207;   > 00 00 A2 4C CF 01 00 00 
{3834573} normal block at 0x000001CF4CAC2940, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001CF4CAB66E0, 8 bytes long.
 Data: <&#160; VN&#207;   > A0 1D 56 4E CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CF4CAC0160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF4CAC10A0, 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 0x000001CF4CAC14C0, 16 bytes long.
 Data: < 8&#172;L&#207;           > 98 38 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF4CAC1470, 16 bytes long.
 Data: <p8&#172;L&#207;           > 70 38 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF4CABDD10, 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 0x000001CF4CAC13D0, 16 bytes long.
 Data: <H8&#172;L&#207;           > 48 38 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF4CAC1290, 16 bytes long.
 Data: < 8&#172;L&#207;           > 20 38 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF4CAC1240, 16 bytes long.
 Data: <&#248;7&#172;L&#207;           > F8 37 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF4CAC2050, 16 bytes long.
 Data: <&#208;7&#172;L&#207;           > D0 37 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF4CABCD10, 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 0x000001CF4CAC11F0, 16 bytes long.
 Data: <8 &#172;L&#207;           > 38 10 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF4CABDA70, 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 0x000001CF4CAC20F0, 16 bytes long.
 Data: <  &#172;L&#207;           > 10 10 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF4CAC1EC0, 16 bytes long.
 Data: <&#232; &#172;L&#207;           > E8 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF4CAC1E70, 16 bytes long.
 Data: <&#192; &#172;L&#207;           > C0 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF4CAC1BA0, 16 bytes long.
 Data: <  &#172;L&#207;           > 98 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF4CAC1BF0, 16 bytes long.
 Data: <p &#172;L&#207;           > 70 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF4CAC1920, 16 bytes long.
 Data: <H &#172;L&#207;           > 48 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF4CABDE90, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x000001CF4CAC20A0, 16 bytes long.
 Data: <  &#172;L&#207;           > 20 0F AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF4CAC0F20, 320 bytes long.
 Data: <&#160; &#172;L&#207;    &#222;&#171;L&#207;   > A0 20 AC 4C CF 01 00 00 90 DE AB 4C CF 01 00 00 
{268} normal block at 0x000001CF4CAC1D80, 16 bytes long.
 Data: <&#176;7&#172;L&#207;           > B0 37 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF4CAC1380, 16 bytes long.
 Data: < 7&#172;L&#207;           > 88 37 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF4CABDD70, 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 0x000001CF4CAC18D0, 16 bytes long.
 Data: <`7&#172;L&#207;           > 60 37 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF4CABDEF0, 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 0x000001CF4CAC1B00, 16 bytes long.
 Data: <&#168;6&#172;L&#207;           > A8 36 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF4CAC2000, 16 bytes long.
 Data: < 6&#172;L&#207;           > 80 36 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF4CAC1880, 16 bytes long.
 Data: <X6&#172;L&#207;           > 58 36 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF4CAC1830, 16 bytes long.
 Data: <06&#172;L&#207;           > 30 36 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF4CAC1D30, 16 bytes long.
 Data: < 6&#172;L&#207;           > 08 36 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF4CAC1C40, 16 bytes long.
 Data: <&#224;5&#172;L&#207;           > E0 35 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF4CAC11A0, 16 bytes long.
 Data: <@&#200;&#171;L&#207;           > 40 C8 AB 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF4CABC840, 40 bytes long.
 Data: <&#160; &#172;L&#207;    &#184;VN&#207;   > A0 11 AC 4C CF 01 00 00 80 B8 56 4E CF 01 00 00 
{254} normal block at 0x000001CF4CAC1560, 16 bytes long.
 Data: <&#192;5&#172;L&#207;           > C0 35 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF4CAC17E0, 16 bytes long.
 Data: < 5&#172;L&#207;           > 98 35 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CF4CABD9B0, 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 0x000001CF4CAC1FB0, 16 bytes long.
 Data: <p5&#172;L&#207;           > 70 35 AC 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CF4CAC3570, 992 bytes long.
 Data: <&#176; &#172;L&#207;   &#176;&#217;&#171;L&#207;   > B0 1F AC 4C CF 01 00 00 B0 D9 AB 4C CF 01 00 00 
{86} normal block at 0x000001CF4CABD0B0, 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 0x000001CF4CAB68C0, 16 bytes long.
 Data: <&#240;&#205;&#171;L&#207;           > F0 CD AB 4C CF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CF4CABCDF0, 40 bytes long.
 Data: <&#192;h&#171;L&#207;   &#176;&#208;&#171;L&#207;   > C0 68 AB 4C CF 01 00 00 B0 D0 AB 4C CF 01 00 00 
{63} normal block at 0x000001CF4CAB6C30, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF4CAB6A50, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF4CAB6F00, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF4CAB6820, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF4CAB72C0, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF4CAB7270, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF4CAB6690, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CF4CAB7450, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CF4CAB6FF0, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CF4CAB71D0, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra