Task 38688296

Name test_518-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND8382_0
Workunit 31629654
Created 28 Oct 2026, 12:57:51 UTC
Sent 28 Oct 2026, 12:57:57 UTC
Report deadline 2 Nov 2026, 12:57:57 UTC
Received 28 Oct 2026, 13:17:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 17 min 22 sec
CPU time 16 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.64 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:00:05 (7500): wrapper (7.9.26016): starting
14:00:05 (7500): 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
14:00:06 (7500): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:06 (7500): 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\23\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\23\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
14:16:45 (7500): C:/Windows/system32/cmd.exe exited; CPU time 986.906250
14:16:45 (7500): 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: 23989191 bytes.
Dumping objects ->
{3835552} normal block at 0x000001F48173D9A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001F48173D690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001F4FF8F6110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001F4FF8F60A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001F4FF8F5FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001F48178BBB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001F48179FC00, 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) : {3835463} normal block at 0x000001F4FF8EF990, 8 bytes long.
 Data: <   &#255;&#244;   > 00 00 88 FF F4 01 00 00 
{3834688} normal block at 0x000001F48179F730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F4FF8EF120, 8 bytes long.
 Data: <0J~ &#244;   > 30 4A 7E 81 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F4FF8F0BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F4FF8E61A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F4FF8F66E0, 16 bytes long.
 Data: < x &#255;&#244;           > 88 78 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F4FF8F6780, 16 bytes long.
 Data: <`x &#255;&#244;           > 60 78 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4FF8EFF30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F4FF8F6B90, 16 bytes long.
 Data: <8x &#255;&#244;           > 38 78 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4FF8F6D70, 16 bytes long.
 Data: < x &#255;&#244;           > 10 78 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4FF8F73B0, 16 bytes long.
 Data: <&#232;w &#255;&#244;           > E8 77 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4FF8F6B40, 16 bytes long.
 Data: <&#192;w &#255;&#244;           > C0 77 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4FF8F5E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F4FF8F6730, 16 bytes long.
 Data: < &#183; &#255;&#244;           > 08 B7 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4FF8EFB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F4FF8F6FA0, 16 bytes long.
 Data: <&#224;&#182; &#255;&#244;           > E0 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4FF8F6690, 16 bytes long.
 Data: <&#184;&#182; &#255;&#244;           > B8 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4FF8F6820, 16 bytes long.
 Data: < &#182; &#255;&#244;           > 90 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4FF8F6AF0, 16 bytes long.
 Data: <h&#182; &#255;&#244;           > 68 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4FF8F7360, 16 bytes long.
 Data: <@&#182; &#255;&#244;           > 40 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4FF8F6D20, 16 bytes long.
 Data: < &#182; &#255;&#244;           > 18 B6 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4FF8EFED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F4FF8F6AA0, 16 bytes long.
 Data: <&#240;&#181; &#255;&#244;           > F0 B5 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4FF8DB5F0, 320 bytes long.
 Data: <&#160;j &#255;&#244;   &#208;&#254;&#142;&#255;&#244;   > A0 6A 8F FF F4 01 00 00 D0 FE 8E FF F4 01 00 00 
{277} normal block at 0x000001F4FF8F6CD0, 16 bytes long.
 Data: <&#160;w &#255;&#244;           > A0 77 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4FF8F6C30, 16 bytes long.
 Data: <xw &#255;&#244;           > 78 77 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4FF8F0530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F4FF8F7450, 16 bytes long.
 Data: <Pw &#255;&#244;           > 50 77 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4FF8EFC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F4FF8F65F0, 16 bytes long.
 Data: < v &#255;&#244;           > 98 76 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4FF8F6640, 16 bytes long.
 Data: <pv &#255;&#244;           > 70 76 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4FF8F70E0, 16 bytes long.
 Data: <Hv &#255;&#244;           > 48 76 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4FF8F6960, 16 bytes long.
 Data: < v &#255;&#244;           > 20 76 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4FF8F6F50, 16 bytes long.
 Data: <&#248;u &#255;&#244;           > F8 75 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4FF8F6A00, 16 bytes long.
 Data: <&#208;u &#255;&#244;           > D0 75 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4FF8F68C0, 16 bytes long.
 Data: <&#240;a &#255;&#244;           > F0 61 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4FF8F61F0, 40 bytes long.
 Data: <&#192;h &#255;&#244;   &#176;&#187;x &#244;   > C0 68 8F FF F4 01 00 00 B0 BB 78 81 F4 01 00 00 
{263} normal block at 0x000001F4FF8F6E60, 16 bytes long.
 Data: <&#176;u &#255;&#244;           > B0 75 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4FF8F74A0, 16 bytes long.
 Data: < u &#255;&#244;           > 88 75 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4FF8F0050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F4FF8F6870, 16 bytes long.
 Data: <`u &#255;&#244;           > 60 75 8F FF F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4FF8F7560, 992 bytes long.
 Data: <ph &#255;&#244;   P  &#255;&#244;   > 70 68 8F FF F4 01 00 00 50 00 8F FF F4 01 00 00 
{95} normal block at 0x000001F4FF8F0650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F4FF8EF350, 16 bytes long.
 Data: <@&#213; &#255;&#244;           > 40 D5 8D FF F4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F4FF8DD540, 40 bytes long.
 Data: <P&#243;&#142;&#255;&#244;   P  &#255;&#244;   > 50 F3 8E FF F4 01 00 00 50 06 8F FF F4 01 00 00 
{72} normal block at 0x000001F4FF8EF5D0, 16 bytes long.
 Data: < &#234;&#161;&#241;&#247;           > 80 EA A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F4FF8EF440, 16 bytes long.
 Data: <@&#233;&#161;&#241;&#247;           > 40 E9 A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F4FF8EF260, 16 bytes long.
 Data: <&#248;W&#158;&#241;&#247;           > F8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F4FF8EF170, 16 bytes long.
 Data: <&#216;W&#158;&#241;&#247;           > D8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4FF8EED10, 16 bytes long.
 Data: <P &#158;&#241;&#247;           > 50 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4FF8EF210, 16 bytes long.
 Data: <0 &#158;&#241;&#247;           > 30 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4FF8EEEF0, 16 bytes long.
 Data: <&#224; &#158;&#241;&#247;           > E0 02 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4FF8EF0D0, 16 bytes long.
 Data: <  &#158;&#241;&#247;           > 10 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4FF8EEA40, 16 bytes long.
 Data: <p &#158;&#241;&#247;           > 70 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4FF8EF1C0, 16 bytes long.
 Data: < &#192;&#156;&#241;&#247;           > 18 C0 9C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra