Task 38687189

Name test_410-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND0092_0
Workunit 31628587
Created 28 Oct 2026, 6:27:24 UTC
Sent 28 Oct 2026, 6:27:27 UTC
Report deadline 2 Nov 2026, 6:27:27 UTC
Received 28 Oct 2026, 7:01:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 33 min 30 sec
CPU time 30 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,066.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.94 MB
Peak swap size 3.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:29:20 (6512): wrapper (7.9.26016): starting
07:29:20 (6512): 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
07:29:22 (6512): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:29:22 (6512): 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\6\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\6\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
08:01:25 (6512): C:/Windows/system32/cmd.exe exited; CPU time 1850.187500
08:01:25 (6512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 25722305 bytes.
Dumping objects ->
{3835311} normal block at 0x0000018765A9A2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000018765A99A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000018765A74940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000018765A74860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000018765A748D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000018767798CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000018765ADA2D0, 141 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) : {3835222} normal block at 0x0000018765A6F000, 8 bytes long.
 Data: <  &#239;e&#135;   > 00 00 EF 65 87 01 00 00 
{3834575} normal block at 0x0000018765ADA060, 141 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 0x0000018765A6F230, 8 bytes long.
 Data: <&#176;G&#130;g&#135;   > B0 47 82 67 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018765A70AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018765A667F0, 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 0x0000018765A75640, 16 bytes long.
 Data: < f&#167;e&#135;           > 08 66 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018765A75D70, 16 bytes long.
 Data: <&#224;e&#167;e&#135;           > E0 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018765A6F8E0, 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 0x0000018765A761D0, 16 bytes long.
 Data: <&#184;e&#167;e&#135;           > B8 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018765A76040, 16 bytes long.
 Data: < e&#167;e&#135;           > 90 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018765A757D0, 16 bytes long.
 Data: <he&#167;e&#135;           > 68 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018765A75EB0, 16 bytes long.
 Data: <@e&#167;e&#135;           > 40 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018765A74C50, 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 0x0000018765A75410, 16 bytes long.
 Data: < &#142;&#166;e&#135;           > 08 8E A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018765A700C0, 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 0x0000018765A754B0, 16 bytes long.
 Data: <&#224; &#166;e&#135;           > E0 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018765A75B40, 16 bytes long.
 Data: <&#184; &#166;e&#135;           > B8 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018765A76090, 16 bytes long.
 Data: <  &#166;e&#135;           > 90 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018765A760E0, 16 bytes long.
 Data: <h &#166;e&#135;           > 68 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018765A75460, 16 bytes long.
 Data: <@ &#166;e&#135;           > 40 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018765A755A0, 16 bytes long.
 Data: <  &#166;e&#135;           > 18 8D A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018765A6FFA0, 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 0x0000018765A75E60, 16 bytes long.
 Data: <&#240;&#140;&#166;e&#135;           > F0 8C A6 65 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018765A68CF0, 320 bytes long.
 Data: <`^&#167;e&#135;   &#160;&#255;&#166;e&#135;   > 60 5E A7 65 87 01 00 00 A0 FF A6 65 87 01 00 00 
{274} normal block at 0x0000018765A753C0, 16 bytes long.
 Data: < e&#167;e&#135;           > 20 65 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018765A75C80, 16 bytes long.
 Data: <&#248;d&#167;e&#135;           > F8 64 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018765A6FA00, 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 0x0000018765A75DC0, 16 bytes long.
 Data: <&#208;d&#167;e&#135;           > D0 64 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018765A6F400, 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 0x0000018765A75AA0, 16 bytes long.
 Data: < d&#167;e&#135;           > 18 64 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018765A75A50, 16 bytes long.
 Data: <&#240;c&#167;e&#135;           > F0 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018765A75C30, 16 bytes long.
 Data: <&#200;c&#167;e&#135;           > C8 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018765A75A00, 16 bytes long.
 Data: <&#160;c&#167;e&#135;           > A0 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018765A75730, 16 bytes long.
 Data: <xc&#167;e&#135;           > 78 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018765A75D20, 16 bytes long.
 Data: <Pc&#167;e&#135;           > 50 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018765A75AF0, 16 bytes long.
 Data: <&#160;M&#167;e&#135;           > A0 4D A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018765A74DA0, 40 bytes long.
 Data: <&#240;Z&#167;e&#135;   &#192;&#140;yg&#135;   > F0 5A A7 65 87 01 00 00 C0 8C 79 67 87 01 00 00 
{260} normal block at 0x0000018765A755F0, 16 bytes long.
 Data: <0c&#167;e&#135;           > 30 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018765A75FF0, 16 bytes long.
 Data: < c&#167;e&#135;           > 08 63 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018765A6F6A0, 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 0x0000018765A75CD0, 16 bytes long.
 Data: <&#224;b&#167;e&#135;           > E0 62 A7 65 87 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018765A762E0, 992 bytes long.
 Data: <&#208;\&#167;e&#135;   &#160;&#246;&#166;e&#135;   > D0 5C A7 65 87 01 00 00 A0 F6 A6 65 87 01 00 00 
{92} normal block at 0x0000018765A6F460, 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 0x0000018765A6E740, 16 bytes long.
 Data: <&#160;&#210;&#165;e&#135;           > A0 D2 A5 65 87 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018765A5D2A0, 40 bytes long.
 Data: <@&#231;&#166;e&#135;   `&#244;&#166;e&#135;   > 40 E7 A6 65 87 01 00 00 60 F4 A6 65 87 01 00 00 
{69} normal block at 0x0000018765A6E8D0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018765A6E830, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 12 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018765A6E880, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018765A6E560, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018765A6EA10, 16 bytes long.
 Data: <P   &#247;           > 50 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018765A6ED30, 16 bytes long.
 Data: <0   &#247;           > 30 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018765A6ECE0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018765A6E510, 16 bytes long.
 Data: <    &#247;           > 10 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018765A6E330, 16 bytes long.
 Data: <p   &#247;           > 70 04 0F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018765A6E4C0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0D 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra