Task 38661739

Name test_958-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND8057_0
Workunit 31605128
Created 24 Oct 2026, 16:13:28 UTC
Sent 24 Oct 2026, 16:20:13 UTC
Report deadline 29 Oct 2026, 16:20:13 UTC
Received 24 Oct 2026, 22:47:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 441672
Run time 1 hours 15 min 54 sec
CPU time 1 hours 14 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,258.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.16 MB
Peak swap size 6.70 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:33:58 (32140): wrapper (7.9.26016): starting
09:33:58 (32140): 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
09:34:00 (32140): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:34:00 (32140): 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\16\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\16\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
10:49:03 (32140): C:/Windows/system32/cmd.exe exited; CPU time 4486.437500
10:49:03 (32140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 79699341 bytes.
Dumping objects ->
{3835633} normal block at 0x0000029B4CAF6190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x0000029B4CAF55C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x0000029B4CAF5FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x0000029B4ACD59A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x0000029B4ACD5930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x0000029B4CA98770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000029B4CAA94D0, 195 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) : {3835544} normal block at 0x0000029B4ACCED80, 8 bytes long.
 Data: <  {L&#155;   > 00 00 7B 4C 9B 02 00 00 
{3834742} normal block at 0x0000029B4CAA97D0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000029B4ACCE380, 8 bytes long.
 Data: <p&#231;&#154;L&#155;   > 70 E7 9A 4C 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029B4ACD28D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029B4ACC7210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000029B4ACD67C0, 16 bytes long.
 Data: <(x&#205;J&#155;           > 28 78 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029B4ACD6A90, 16 bytes long.
 Data: < x&#205;J&#155;           > 00 78 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029B4ACD0420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000029B4ACD7260, 16 bytes long.
 Data: <&#216;w&#205;J&#155;           > D8 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029B4ACD6680, 16 bytes long.
 Data: <&#176;w&#205;J&#155;           > B0 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029B4ACD7490, 16 bytes long.
 Data: < w&#205;J&#155;           > 88 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029B4ACD7210, 16 bytes long.
 Data: <`w&#205;J&#155;           > 60 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029B4ACD5A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000029B4ACD7170, 16 bytes long.
 Data: <  &#205;J&#155;           > 88 01 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029B4ACD0AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000029B4ACD69F0, 16 bytes long.
 Data: <` &#205;J&#155;           > 60 01 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B4ACD6EF0, 16 bytes long.
 Data: <8 &#205;J&#155;           > 38 01 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029B4ACD7120, 16 bytes long.
 Data: <  &#205;J&#155;           > 10 01 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029B4ACD71C0, 16 bytes long.
 Data: <&#232; &#205;J&#155;           > E8 00 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029B4ACD6E50, 16 bytes long.
 Data: <&#192; &#205;J&#155;           > C0 00 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029B4ACD6630, 16 bytes long.
 Data: <  &#205;J&#155;           > 98 00 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029B4ACD0D20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000029B4ACD6540, 16 bytes long.
 Data: <p &#205;J&#155;           > 70 00 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029B4ACD0070, 320 bytes long.
 Data: <@e&#205;J&#155;     &#205;J&#155;   > 40 65 CD 4A 9B 02 00 00 20 0D CD 4A 9B 02 00 00 
{279} normal block at 0x0000029B4ACD70D0, 16 bytes long.
 Data: <@w&#205;J&#155;           > 40 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B4ACD68B0, 16 bytes long.
 Data: < w&#205;J&#155;           > 18 77 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029B4ACD0600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000029B4ACD7030, 16 bytes long.
 Data: <&#240;v&#205;J&#155;           > F0 76 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029B4ACD0FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000029B4ACD6FE0, 16 bytes long.
 Data: <8v&#205;J&#155;           > 38 76 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029B4ACD65E0, 16 bytes long.
 Data: < v&#205;J&#155;           > 10 76 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029B4ACD6F40, 16 bytes long.
 Data: <&#232;u&#205;J&#155;           > E8 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029B4ACD6590, 16 bytes long.
 Data: <&#192;u&#205;J&#155;           > C0 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029B4ACD6EA0, 16 bytes long.
 Data: < u&#205;J&#155;           > 98 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029B4ACD6E00, 16 bytes long.
 Data: <pu&#205;J&#155;           > 70 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029B4ACD6DB0, 16 bytes long.
 Data: <&#240;Z&#205;J&#155;           > F0 5A CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029B4ACD5AF0, 40 bytes long.
 Data: <&#176;m&#205;J&#155;   p&#135;&#169;L&#155;   > B0 6D CD 4A 9B 02 00 00 70 87 A9 4C 9B 02 00 00 
{265} normal block at 0x0000029B4ACD6860, 16 bytes long.
 Data: <Pu&#205;J&#155;           > 50 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B4ACD6810, 16 bytes long.
 Data: <(u&#205;J&#155;           > 28 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029B4ACD0EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000029B4ACD6D60, 16 bytes long.
 Data: < u&#205;J&#155;           > 00 75 CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029B4ACD7500, 992 bytes long.
 Data: <`m&#205;J&#155;   &#160; &#205;J&#155;   > 60 6D CD 4A 9B 02 00 00 A0 0E CD 4A 9B 02 00 00 
{97} normal block at 0x0000029B4ACD0DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000029B4ACCEB50, 16 bytes long.
 Data: < ^&#205;J&#155;           > 00 5E CD 4A 9B 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029B4ACD5E00, 40 bytes long.
 Data: <P&#235;&#204;J&#155;   &#224; &#205;J&#155;   > 50 EB CC 4A 9B 02 00 00 E0 0D CD 4A 9B 02 00 00 
{74} normal block at 0x0000029B4ACCEE20, 16 bytes long.
 Data: < &#234;B &#247;           > 80 EA 42 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029B4ACCE240, 16 bytes long.
 Data: <@&#233;B &#247;           > 40 E9 42 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029B4ACCEB00, 16 bytes long.
 Data: <&#248;W? &#247;           > F8 57 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029B4ACCE560, 16 bytes long.
 Data: <&#216;W? &#247;           > D8 57 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029B4ACCE880, 16 bytes long.
 Data: <P ? &#247;           > 50 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029B4ACCE150, 16 bytes long.
 Data: <0 ? &#247;           > 30 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029B4ACCEC90, 16 bytes long.
 Data: <&#224; ? &#247;           > E0 02 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029B4ACCEBF0, 16 bytes long.
 Data: <  ? &#247;           > 10 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029B4ACCE510, 16 bytes long.
 Data: <p ? &#247;           > 70 04 3F 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B4ACCEBA0, 16 bytes long.
 Data: < &#192;= &#247;           > 18 C0 3D 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra