Task 38651062

Name test_132-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND9590_0
Workunit 31595508
Created 24 Oct 2026, 0:51:28 UTC
Sent 24 Oct 2026, 1:01:02 UTC
Report deadline 29 Oct 2026, 1:01:02 UTC
Received 26 Oct 2026, 12:47:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 41 min 9 sec
CPU time 37 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.02 MB
Peak swap size 9.92 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:02:45 (28104): wrapper (7.9.26016): starting
22:02:45 (28104): 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
22:02:46 (28104): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:02:46 (28104): 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\2\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\2\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.
09:43:32 (25124): wrapper (7.9.26016): starting
09:43:32 (25124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
J&#160; existe uma subpasta ou um arquivo C:\ProgramData\BOINC\slots\2\tmp.
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
09:46:43 (25124): C:/Windows/system32/cmd.exe exited; CPU time 158.468750
09:46:43 (25124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 3344444 bytes.
Dumping objects ->
{1560} normal block at 0x000002539B93FB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x000002539B93F880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1538} normal block at 0x000002539B93FA40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1527} normal block at 0x000002539B93F810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1516} normal block at 0x000002539B93F7A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1485} normal block at 0x000002539B9308C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000002539B944270, 8 bytes long.
 Data: <    S   > 00 00 8E 9B 53 02 00 00 
{314} normal block at 0x000002539B943F00, 8 bytes long.
 Data: < 8  S   > A0 38 94 9B 53 02 00 00 
{305} normal block at 0x000002539B9371F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002539B944D10, 16 bytes long.
 Data: < U  S           > E8 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002539B944BD0, 16 bytes long.
 Data: < U  S           > C0 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002539B93E560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002539B944C20, 16 bytes long.
 Data: < U  S           > 98 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002539B944DB0, 16 bytes long.
 Data: <pU  S           > 70 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002539B944CC0, 16 bytes long.
 Data: <HU  S           > 48 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002539B9446D0, 16 bytes long.
 Data: < U  S           > 20 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002539B93F5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002539B9444F0, 16 bytes long.
 Data: <    S           > B8 FC 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002539B93E860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002539B944450, 16 bytes long.
 Data: <    S           > 90 FC 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002539B944B80, 16 bytes long.
 Data: <h   S           > 68 FC 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002539B944900, 16 bytes long.
 Data: <@   S           > 40 FC 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002539B9448B0, 16 bytes long.
 Data: <    S           > 18 FC 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002539B944A90, 16 bytes long.
 Data: <    S           > F0 FB 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002539B944B30, 16 bytes long.
 Data: <    S           > C8 FB 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002539B93F040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002539B944360, 16 bytes long.
 Data: <    S           > A0 FB 92 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002539B92FBA0, 320 bytes long.
 Data: <`C  S   @   S   > 60 43 94 9B 53 02 00 00 40 F0 93 9B 53 02 00 00 
{284} normal block at 0x000002539B944090, 16 bytes long.
 Data: < U  S           > 00 55 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002539B943FF0, 16 bytes long.
 Data: < T  S           > D8 54 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002539B93EB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002539B944AE0, 16 bytes long.
 Data: < T  S           > B0 54 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002539B93EC80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002539B943F50, 16 bytes long.
 Data: < S  S           > F8 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002539B944040, 16 bytes long.
 Data: < S  S           > D0 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002539B944810, 16 bytes long.
 Data: < S  S           > A8 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002539B944180, 16 bytes long.
 Data: < S  S           > 80 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002539B944680, 16 bytes long.
 Data: <XS  S           > 58 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002539B9447C0, 16 bytes long.
 Data: <0S  S           > 30 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002539B944A40, 16 bytes long.
 Data: <    S           > B0 FA 93 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002539B93FAB0, 40 bytes long.
 Data: <@J  S       S   > 40 4A 94 9B 53 02 00 00 C0 08 93 9B 53 02 00 00 
{270} normal block at 0x000002539B9449F0, 16 bytes long.
 Data: < S  S           > 10 53 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002539B944D60, 16 bytes long.
 Data: < R  S           > E8 52 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002539B93EAA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002539B944860, 16 bytes long.
 Data: < R  S           > C0 52 94 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002539B9452C0, 992 bytes long.
 Data: <`H  S       S   > 60 48 94 9B 53 02 00 00 A0 EA 93 9B 53 02 00 00 
{102} normal block at 0x000002539B93F160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002539B93CB90, 16 bytes long.
 Data: <0   S           > 30 F7 93 9B 53 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002539B93F730, 40 bytes long.
 Data: <    S   `   S   > 90 CB 93 9B 53 02 00 00 60 F1 93 9B 53 02 00 00 
{79} normal block at 0x000002539B93C2D0, 16 bytes long.
 Data: <  W             > 80 EA 57 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002539B93C690, 16 bytes long.
 Data: <@ W             > 40 E9 57 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002539B93CD70, 16 bytes long.
 Data: < WT             > F8 57 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002539B93CD20, 16 bytes long.
 Data: < WT             > D8 57 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002539B93C5F0, 16 bytes long.
 Data: <P T             > 50 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002539B93C050, 16 bytes long.
 Data: <0 T             > 30 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002539B93C190, 16 bytes long.
 Data: <  T             > E0 02 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002539B93CDC0, 16 bytes long.
 Data: <  T             > 10 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002539B93C9B0, 16 bytes long.
 Data: <p T             > 70 04 54 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002539B93C140, 16 bytes long.
 Data: <  R             > 18 C0 52 A7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra