Task 38673279

Name test_895-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND3067_0
Workunit 31615371
Created 26 Oct 2026, 2:01:31 UTC
Sent 26 Oct 2026, 2:01:40 UTC
Report deadline 31 Oct 2026, 2:01:40 UTC
Received 26 Oct 2026, 4:47:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549940
Run time 48 min 4 sec
CPU time 46 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.45 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:00:35 (5928): wrapper (7.9.26016): starting
21:00:35 (5928): 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
21:00:37 (5928): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:37 (5928): 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 'E:\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 'E:\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
21:46:54 (5928): C:/Windows/system32/cmd.exe exited; CPU time 2786.125000
21:46:54 (5928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 32297877 bytes.
Dumping objects ->
{3835223} normal block at 0x000001CA726B1A50, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001CA726B19E0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001CA726B1970, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001CA726B1DD0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001CA726B1BA0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001CA743232F0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000001CA74250730, 160 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) : {3835134} normal block at 0x000001CA726A7FB0, 8 bytes long.
 Data: <   t&#202;   > 00 00 07 74 CA 01 00 00 
{3834539} normal block at 0x000001CA74250810, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001CA726A7920, 8 bytes long.
 Data: <&#208; ;t&#202;   > D0 1B 3B 74 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CA726B0800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CA7269DC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CA726B21E0, 16 bytes long.
 Data: < Gkr&#202;           > 98 47 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CA726B22D0, 16 bytes long.
 Data: <pGkr&#202;           > 70 47 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA726AD970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CA726B2E60, 16 bytes long.
 Data: <HGkr&#202;           > 48 47 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CA726B2280, 16 bytes long.
 Data: < Gkr&#202;           > 20 47 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA726B2780, 16 bytes long.
 Data: <&#248;Fkr&#202;           > F8 46 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CA726B2F50, 16 bytes long.
 Data: <&#208;Fkr&#202;           > D0 46 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA726B1EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CA726B2E10, 16 bytes long.
 Data: <H&#188;ir&#202;           > 48 BC 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CA726AE1B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CA726B2C80, 16 bytes long.
 Data: < &#188;ir&#202;           > 20 BC 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA726B2F00, 16 bytes long.
 Data: <&#248;&#187;ir&#202;           > F8 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA726B2DC0, 16 bytes long.
 Data: <&#208;&#187;ir&#202;           > D0 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA726B2140, 16 bytes long.
 Data: <&#168;&#187;ir&#202;           > A8 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA726B24B0, 16 bytes long.
 Data: < &#187;ir&#202;           > 80 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CA726B2C30, 16 bytes long.
 Data: <X&#187;ir&#202;           > 58 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA726ADA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001CA726B2D70, 16 bytes long.
 Data: <0&#187;ir&#202;           > 30 BB 69 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CA7269BB30, 320 bytes long.
 Data: <p-kr&#202;    &#218;jr&#202;   > 70 2D 6B 72 CA 01 00 00 90 DA 6A 72 CA 01 00 00 
{272} normal block at 0x000001CA726B2BE0, 16 bytes long.
 Data: <&#176;Fkr&#202;           > B0 46 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CA726B20F0, 16 bytes long.
 Data: < Fkr&#202;           > 88 46 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA726ADCD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CA726B2730, 16 bytes long.
 Data: <`Fkr&#202;           > 60 46 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CA726AE330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CA726B2B90, 16 bytes long.
 Data: <&#168;Ekr&#202;           > A8 45 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CA726B2B40, 16 bytes long.
 Data: < Ekr&#202;           > 80 45 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA726B2FF0, 16 bytes long.
 Data: <XEkr&#202;           > 58 45 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA726B28C0, 16 bytes long.
 Data: <0Ekr&#202;           > 30 45 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA726B2230, 16 bytes long.
 Data: < Ekr&#202;           > 08 45 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA726B2910, 16 bytes long.
 Data: <&#224;Dkr&#202;           > E0 44 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CA726B26E0, 16 bytes long.
 Data: <  kr&#202;           > 10 1C 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA726B1C10, 40 bytes long.
 Data: <&#224;&kr&#202;   &#240;22t&#202;   > E0 26 6B 72 CA 01 00 00 F0 32 32 74 CA 01 00 00 
{258} normal block at 0x000001CA726B2690, 16 bytes long.
 Data: <&#192;Dkr&#202;           > C0 44 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CA726B29B0, 16 bytes long.
 Data: < Dkr&#202;           > 98 44 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CA726AE5D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CA726B2460, 16 bytes long.
 Data: <pDkr&#202;           > 70 44 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CA726B4470, 992 bytes long.
 Data: <`$kr&#202;   &#208;&#229;jr&#202;   > 60 24 6B 72 CA 01 00 00 D0 E5 6A 72 CA 01 00 00 
{90} normal block at 0x000001CA726AE030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CA726A7B00, 16 bytes long.
 Data: <&#240; kr&#202;           > F0 1C 6B 72 CA 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CA726B1CF0, 40 bytes long.
 Data: < {jr&#202;   0&#224;jr&#202;   > 00 7B 6A 72 CA 01 00 00 30 E0 6A 72 CA 01 00 00 
{67} normal block at 0x000001CA726A74C0, 16 bytes long.
 Data: < &#234; P&#246;           > 80 EA 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA726A73D0, 16 bytes long.
 Data: <@&#233; P&#246;           > 40 E9 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA726A75B0, 16 bytes long.
 Data: <&#248;W&#138;P&#246;           > F8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA726A79C0, 16 bytes long.
 Data: <&#216;W&#138;P&#246;           > D8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA726A7A60, 16 bytes long.
 Data: <P &#138;P&#246;           > 50 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA726A81E0, 16 bytes long.
 Data: <0 &#138;P&#246;           > 30 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CA726A7470, 16 bytes long.
 Data: <&#224; &#138;P&#246;           > E0 02 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CA726A7880, 16 bytes long.
 Data: <  &#138;P&#246;           > 10 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CA726A7CE0, 16 bytes long.
 Data: <p &#138;P&#246;           > 70 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CA726A8320, 16 bytes long.
 Data: < &#192; P&#246;           > 18 C0 88 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra