Task 38672411

Name test_777-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND6019_0
Workunit 31614555
Created 25 Oct 2026, 23:20:17 UTC
Sent 25 Oct 2026, 23:20:23 UTC
Report deadline 30 Oct 2026, 23:20:23 UTC
Received 26 Oct 2026, 1:37:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 32 sec
CPU time 1 hours 54 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.41 MB
Peak swap size 2.20 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:38:30 (4864): wrapper (7.9.26016): starting
00:38:30 (4864): 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
00:38:33 (4864): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:38:33 (4864): 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\1\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\1\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
02:35:37 (4864): C:/Windows/system32/cmd.exe exited; CPU time 6889.390625
02:35:37 (4864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 73651237 bytes.
Dumping objects ->
{3835251} normal block at 0x000001E52D521EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001E52D5218A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001E52D521520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001E52D521A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001E52D5219F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001E52D5CB590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001E52BB47070, 145 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) : {3835162} normal block at 0x000001E52BAE0450, 8 bytes long.
 Data: <  :-&#229;   > 00 00 3A 2D E5 01 00 00 
{3834548} normal block at 0x000001E52BB46510, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E52BAE0310, 8 bytes long.
 Data: <ptb-&#229;   > 70 74 62 2D E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E52BAE0990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E52BACAEE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E52BAD6580, 16 bytes long.
 Data: <&#184; &#174;+&#229;           > B8 1F AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E52BAD64E0, 16 bytes long.
 Data: <  &#174;+&#229;           > 90 1F AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E52BADCAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E52BAD63F0, 16 bytes long.
 Data: <h &#174;+&#229;           > 68 1F AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E52BAD63A0, 16 bytes long.
 Data: <@ &#174;+&#229;           > 40 1F AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E52BAD6350, 16 bytes long.
 Data: <  &#174;+&#229;           > 18 1F AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E52BAD5FE0, 16 bytes long.
 Data: <&#240; &#174;+&#229;           > F0 1E AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E52BADB020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E52BAD5D60, 16 bytes long.
 Data: <x&#189;&#173;+&#229;           > 78 BD AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E52BADC200, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E52BAD6300, 16 bytes long.
 Data: <P&#189;&#173;+&#229;           > 50 BD AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E52BAD62B0, 16 bytes long.
 Data: <(&#189;&#173;+&#229;           > 28 BD AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E52BAD6760, 16 bytes long.
 Data: < &#189;&#173;+&#229;           > 00 BD AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E52BAD5D10, 16 bytes long.
 Data: <&#216;&#188;&#173;+&#229;           > D8 BC AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E52BAE0680, 16 bytes long.
 Data: <&#176;&#188;&#173;+&#229;           > B0 BC AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E52BAE0590, 16 bytes long.
 Data: < &#188;&#173;+&#229;           > 88 BC AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E52BADCA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E52BAE04F0, 16 bytes long.
 Data: <`&#188;&#173;+&#229;           > 60 BC AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E52BADBC60, 320 bytes long.
 Data: <&#240; &#174;+&#229;   @&#202;&#173;+&#229;   > F0 04 AE 2B E5 01 00 00 40 CA AD 2B E5 01 00 00 
{268} normal block at 0x000001E52BAE04A0, 16 bytes long.
 Data: <&#208; &#174;+&#229;           > D0 1E AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E52BAE0400, 16 bytes long.
 Data: <&#168; &#174;+&#229;           > A8 1E AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E52BADC8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E52BAE06D0, 16 bytes long.
 Data: <  &#174;+&#229;           > 80 1E AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E52BADBF60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E52BAE00E0, 16 bytes long.
 Data: <&#200; &#174;+&#229;           > C8 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E52BAE03B0, 16 bytes long.
 Data: <&#160; &#174;+&#229;           > A0 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E52BAE02C0, 16 bytes long.
 Data: <x &#174;+&#229;           > 78 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E52BAE0720, 16 bytes long.
 Data: <P &#174;+&#229;           > 50 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E52BAE0090, 16 bytes long.
 Data: <( &#174;+&#229;           > 28 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E52BAE0270, 16 bytes long.
 Data: <  &#174;+&#229;           > 00 1D AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E52BAE0360, 16 bytes long.
 Data: <&#176;&#175;&#173;+&#229;           > B0 AF AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E52BADAFB0, 40 bytes long.
 Data: <` &#174;+&#229;    &#181;\-&#229;   > 60 03 AE 2B E5 01 00 00 90 B5 5C 2D E5 01 00 00 
{254} normal block at 0x000001E52BAE0220, 16 bytes long.
 Data: <&#224; &#174;+&#229;           > E0 1C AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E52BAE01D0, 16 bytes long.
 Data: <&#184; &#174;+&#229;           > B8 1C AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E52BADC680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E52BAE05E0, 16 bytes long.
 Data: <  &#174;+&#229;           > 90 1C AE 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E52BAE1C90, 992 bytes long.
 Data: <&#224; &#174;+&#229;    &#198;&#173;+&#229;   > E0 05 AE 2B E5 01 00 00 80 C6 AD 2B E5 01 00 00 
{86} normal block at 0x000001E52BADC620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E52BAD69E0, 16 bytes long.
 Data: <&#208;&#174;&#173;+&#229;           > D0 AE AD 2B E5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E52BADAED0, 40 bytes long.
 Data: <&#224;i&#173;+&#229;    &#198;&#173;+&#229;   > E0 69 AD 2B E5 01 00 00 20 C6 AD 2B E5 01 00 00 
{63} normal block at 0x000001E52BAD6620, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E52BAD6670, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E52BAD68F0, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E52BAD5C70, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E52BAD6850, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E52BAD6030, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E52BAD5DB0, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E52BAD66C0, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E52BAD6120, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E52BAD5E50, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra