Task 38678756

Name test_585-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8742_0
Workunit 31620562
Created 26 Oct 2026, 18:25:07 UTC
Sent 26 Oct 2026, 18:25:10 UTC
Report deadline 31 Oct 2026, 18:25:10 UTC
Received 26 Oct 2026, 18:57:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606178
Run time 31 min 1 sec
CPU time 29 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.63 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
19:26:27 (900): wrapper (7.9.26016): starting
19:26:27 (900): 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
19:26:29 (900): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:26:29 (900): 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\4\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\4\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
19:56:21 (900): C:/Windows/system32/cmd.exe exited; CPU time 1783.468750
19:56:21 (900): 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: 37435369 bytes.
Dumping objects ->
{3835262} normal block at 0x0000020C145FB780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000020C145FB630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020C145FAE50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000020C145FB0F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000020C145FB6A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000020C1618AF90, 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) : {3835174} normal block at 0x0000020C145CFD50, 8 bytes long.
 Data: <  T     > 00 00 54 14 0C 02 00 00 
{3833967} normal block at 0x0000020C145CF940, 8 bytes long.
 Data: <@x      > 40 78 1E 16 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020C145D2FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020C145C7BC0, 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 0x0000020C145D8060, 16 bytes long.
 Data: <&#184;&#135;]             > B8 87 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C145D7E30, 16 bytes long.
 Data: < &#135;]             > 90 87 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020C145D19F0, 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 0x0000020C145D7D90, 16 bytes long.
 Data: <h&#135;]             > 68 87 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C145D8290, 16 bytes long.
 Data: <@&#135;]             > 40 87 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C145D77A0, 16 bytes long.
 Data: < &#135;]             > 18 87 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C145D7F70, 16 bytes long.
 Data: <&#240;&#134;]             > F0 86 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C145D58F0, 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 0x0000020C145D7A70, 16 bytes long.
 Data: <  \             > 98 04 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C145D2530, 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 0x0000020C145D83D0, 16 bytes long.
 Data: <p \             > 70 04 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C145D8010, 16 bytes long.
 Data: <H \             > 48 04 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C145D7DE0, 16 bytes long.
 Data: <  \             > 20 04 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C145D82E0, 16 bytes long.
 Data: <&#248; \             > F8 03 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C145D79D0, 16 bytes long.
 Data: <&#208; \             > D0 03 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C145D8240, 16 bytes long.
 Data: <&#168; \             > A8 03 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C145D2350, 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 0x0000020C145D7D40, 16 bytes long.
 Data: <  \             > 80 03 5C 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C145C0380, 320 bytes long.
 Data: <@}]     P#]     > 40 7D 5D 14 0C 02 00 00 50 23 5D 14 0C 02 00 00 
{279} normal block at 0x0000020C145D7FC0, 16 bytes long.
 Data: <&#208;&#134;]             > D0 86 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C145D7930, 16 bytes long.
 Data: <&#168;&#134;]             > A8 86 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C145D2230, 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 0x0000020C145D7700, 16 bytes long.
 Data: < &#134;]             > 80 86 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C145D2890, 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 0x0000020C145D7890, 16 bytes long.
 Data: <&#200;&#133;]             > C8 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C145D75C0, 16 bytes long.
 Data: <&#160;&#133;]             > A0 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C145D7E80, 16 bytes long.
 Data: <x&#133;]             > 78 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C145D7A20, 16 bytes long.
 Data: <P&#133;]             > 50 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C145D7ED0, 16 bytes long.
 Data: <(&#133;]             > 28 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C145D74D0, 16 bytes long.
 Data: < &#133;]             > 00 85 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C145D80B0, 16 bytes long.
 Data: < X]             > 80 58 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C145D5880, 40 bytes long.
 Data: <&#176; ]      &#175;      > B0 80 5D 14 0C 02 00 00 90 AF 18 16 0C 02 00 00 
{265} normal block at 0x0000020C145D7980, 16 bytes long.
 Data: <&#224;&#132;]             > E0 84 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C145D7750, 16 bytes long.
 Data: <&#184;&#132;]             > B8 84 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020C145D1C30, 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 0x0000020C145D81F0, 16 bytes long.
 Data: < &#132;]             > 90 84 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C145D8490, 992 bytes long.
 Data: <&#240; ]     0 ]     > F0 81 5D 14 0C 02 00 00 30 1C 5D 14 0C 02 00 00 
{97} normal block at 0x0000020C145D2710, 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 0x0000020C145CF850, 16 bytes long.
 Data: < _]             > 80 5F 5D 14 0C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020C145D5F80, 40 bytes long.
 Data: <P&#248;\      ']     > 50 F8 5C 14 0C 02 00 00 10 27 5D 14 0C 02 00 00 
{74} normal block at 0x0000020C145CF5D0, 16 bytes long.
 Data: < &#234;&#254;&#199;&#247;           > 80 EA FE C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020C145CF6C0, 16 bytes long.
 Data: <@&#233;&#254;&#199;&#247;           > 40 E9 FE C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020C145D02A0, 16 bytes long.
 Data: <&#248;W&#251;&#199;&#247;           > F8 57 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020C145CF760, 16 bytes long.
 Data: <&#216;W&#251;&#199;&#247;           > D8 57 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020C145CF490, 16 bytes long.
 Data: <P &#251;&#199;&#247;           > 50 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C145CFA30, 16 bytes long.
 Data: <0 &#251;&#199;&#247;           > 30 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C145D0110, 16 bytes long.
 Data: <&#224; &#251;&#199;&#247;           > E0 02 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C145D0160, 16 bytes long.
 Data: <  &#251;&#199;&#247;           > 10 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C145D0250, 16 bytes long.
 Data: <p &#251;&#199;&#247;           > 70 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C145CF440, 16 bytes long.
 Data: < &#192;&#249;&#199;&#247;           > 18 C0 F9 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra