Task 38684256

Name test_275-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND3284_0
Workunit 31625776
Created 27 Oct 2026, 15:27:52 UTC
Sent 27 Oct 2026, 15:27:56 UTC
Report deadline 1 Nov 2026, 15:27:56 UTC
Received 27 Oct 2026, 19:00:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 1 hours 46 min 38 sec
CPU time 1 hours 34 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,490.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.77 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:14:32 (45268): wrapper (7.9.26016): starting
13:14:32 (45268): 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
13:14:37 (45268): Library/usr/bin/tar.exe exited; CPU time 0.078125
13:14:37 (45268): 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\BOINC2\slots\5\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\BOINC2\slots\5\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
14:59:28 (45268): C:/Windows/system32/cmd.exe exited; CPU time 5645.328125
14:59:28 (45268): 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: 128400257 bytes.
Dumping objects ->
{3835347} normal block at 0x000001B0EFB6A260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000001B0EFB6A570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001B0EFB69CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x000001B0EDDFB990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001B0EDDFB920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000001B0EFB0C200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001B0EFB6DC00, 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) : {3835258} normal block at 0x000001B0EDDF6940, 8 bytes long.
 Data: <  &#215;&#237;&#176;   > 00 00 D7 ED B0 01 00 00 
{3834590} normal block at 0x000001B0EFB6D5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B0EDDF6BC0, 8 bytes long.
 Data: < &#142;&#182;&#239;&#176;   > 80 8E B6 EF B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B0EDE00700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0EDDE5DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B0EDE01650, 16 bytes long.
 Data: < <&#224;&#237;&#176;           > 08 3C E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0EDE015B0, 16 bytes long.
 Data: <&#224;;&#224;&#237;&#176;           > E0 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0EDDFDB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B0EDE02460, 16 bytes long.
 Data: <&#184;;&#224;&#237;&#176;           > B8 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B0EDE02410, 16 bytes long.
 Data: < ;&#224;&#237;&#176;           > 90 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0EDE023C0, 16 bytes long.
 Data: <h;&#224;&#237;&#176;           > 68 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B0EDE02370, 16 bytes long.
 Data: <@;&#224;&#237;&#176;           > 40 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0EDDFBDF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B0EDE01510, 16 bytes long.
 Data: <8]&#222;&#237;&#176;           > 38 5D DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0EDDFDC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B0EDE02280, 16 bytes long.
 Data: < ]&#222;&#237;&#176;           > 10 5D DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0EDE017E0, 16 bytes long.
 Data: <&#232;\&#222;&#237;&#176;           > E8 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0EDE01F60, 16 bytes long.
 Data: <&#192;\&#222;&#237;&#176;           > C0 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0EDE021E0, 16 bytes long.
 Data: < \&#222;&#237;&#176;           > 98 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0EDE01970, 16 bytes long.
 Data: <p\&#222;&#237;&#176;           > 70 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B0EDE02320, 16 bytes long.
 Data: <H\&#222;&#237;&#176;           > 48 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0EDDFD7F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B0EDE01C40, 16 bytes long.
 Data: < \&#222;&#237;&#176;           > 20 5C DE ED B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B0EDDE5C20, 320 bytes long.
 Data: <@ &#224;&#237;&#176;   &#240;&#215;&#223;&#237;&#176;   > 40 1C E0 ED B0 01 00 00 F0 D7 DF ED B0 01 00 00 
{270} normal block at 0x000001B0EDE01F10, 16 bytes long.
 Data: < ;&#224;&#237;&#176;           > 20 3B E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B0EDE02190, 16 bytes long.
 Data: <&#248;:&#224;&#237;&#176;           > F8 3A E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0EDDFD790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B0EDE01790, 16 bytes long.
 Data: <&#208;:&#224;&#237;&#176;           > D0 3A E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0EDDFDA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B0EDE020F0, 16 bytes long.
 Data: < :&#224;&#237;&#176;           > 18 3A E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0EDE01560, 16 bytes long.
 Data: <&#240;9&#224;&#237;&#176;           > F0 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B0EDE01D30, 16 bytes long.
 Data: <&#200;9&#224;&#237;&#176;           > C8 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0EDE01740, 16 bytes long.
 Data: <&#160;9&#224;&#237;&#176;           > A0 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B0EDE020A0, 16 bytes long.
 Data: <x9&#224;&#237;&#176;           > 78 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B0EDE01AB0, 16 bytes long.
 Data: <P9&#224;&#237;&#176;           > 50 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B0EDE022D0, 16 bytes long.
 Data: < &#186;&#223;&#237;&#176;           > 00 BA DF ED B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B0EDDFBA00, 40 bytes long.
 Data: <&#208;"&#224;&#237;&#176;    &#194;&#176;&#239;&#176;   > D0 22 E0 ED B0 01 00 00 00 C2 B0 EF B0 01 00 00 
{256} normal block at 0x000001B0EDE016F0, 16 bytes long.
 Data: <09&#224;&#237;&#176;           > 30 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B0EDE019C0, 16 bytes long.
 Data: < 9&#224;&#237;&#176;           > 08 39 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B0EDDFD9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B0EDE01E20, 16 bytes long.
 Data: <&#224;8&#224;&#237;&#176;           > E0 38 E0 ED B0 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B0EDE038E0, 992 bytes long.
 Data: <  &#224;&#237;&#176;   &#208;&#217;&#223;&#237;&#176;   > 20 1E E0 ED B0 01 00 00 D0 D9 DF ED B0 01 00 00 
{88} normal block at 0x000001B0EDDFD5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B0EDDF6A30, 16 bytes long.
 Data: <@&#184;&#223;&#237;&#176;           > 40 B8 DF ED B0 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B0EDDFB840, 40 bytes long.
 Data: <0j&#223;&#237;&#176;   &#176;&#213;&#223;&#237;&#176;   > 30 6A DF ED B0 01 00 00 B0 D5 DF ED B0 01 00 00 
{65} normal block at 0x000001B0EDDF6710, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0EDDF73E0, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0EDDF72A0, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0EDDF75C0, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B0EDDF7570, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B0EDDF70C0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B0EDDF6D50, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B0EDDF6F80, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B0EDDF7160, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B0EDDF7020, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra