Task 38695767

Name test_602-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9780_1
Workunit 31619538
Created 31 Oct 2026, 15:03:24 UTC
Sent 31 Oct 2026, 15:03:29 UTC
Report deadline 5 Nov 2026, 15:03:29 UTC
Received 31 Oct 2026, 16:39:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 19 min 26 sec
CPU time 1 hours 10 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.74 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:22:35 (14188): wrapper (7.9.26016): starting
08:22:35 (14188): 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
08:22:38 (14188): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:22:38 (14188): 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\12\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\12\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
09:38:36 (14188): C:/Windows/system32/cmd.exe exited; CPU time 4238.093750
09:38:36 (14188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 73928171 bytes.
Dumping objects ->
{3835218} normal block at 0x000001EC525E2760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001EC525E26F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001EC525E2C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835185} normal block at 0x000001EC525E2AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001EC525E2D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835143} normal block at 0x000001EC542A2AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x000001EC5262EFE0, 141 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) : {3835129} normal block at 0x000001EC525DD5D0, 8 bytes long.
 Data: <  [R&#236;   > 00 00 5B 52 EC 01 00 00 
{3834529} normal block at 0x000001EC5262DAC0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001EC525DC810, 8 bytes long.
 Data: <@&#217;\R&#236;   > 40 D9 5C 52 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001EC525DE970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC525D5B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001EC525E4310, 16 bytes long.
 Data: <&#248;4^R&#236;           > F8 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC525E3AA0, 16 bytes long.
 Data: <&#208;4^R&#236;           > D0 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC525DE160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001EC525E41D0, 16 bytes long.
 Data: <&#168;4^R&#236;           > A8 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC525E4360, 16 bytes long.
 Data: < 4^R&#236;           > 80 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EC525E3640, 16 bytes long.
 Data: <X4^R&#236;           > 58 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC525E3E60, 16 bytes long.
 Data: <04^R&#236;           > 30 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC525E2BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001EC525E4180, 16 bytes long.
 Data: < &#244;\R&#236;           > 98 F4 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC525DE040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001EC525E4400, 16 bytes long.
 Data: <p&#244;\R&#236;           > 70 F4 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC525E37D0, 16 bytes long.
 Data: <H&#244;\R&#236;           > 48 F4 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC525E3BE0, 16 bytes long.
 Data: < &#244;\R&#236;           > 20 F4 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC525E3A50, 16 bytes long.
 Data: <&#248;&#243;\R&#236;           > F8 F3 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC525E3D20, 16 bytes long.
 Data: <&#208;&#243;\R&#236;           > D0 F3 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC525E3A00, 16 bytes long.
 Data: <&#168;&#243;\R&#236;           > A8 F3 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC525DE1C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001EC525E4130, 16 bytes long.
 Data: < &#243;\R&#236;           > 80 F3 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC525CF380, 320 bytes long.
 Data: <0A^R&#236;   &#192;&#225;]R&#236;   > 30 41 5E 52 EC 01 00 00 C0 E1 5D 52 EC 01 00 00 
{269} normal block at 0x000001EC525E4090, 16 bytes long.
 Data: < 4^R&#236;           > 10 34 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC525E3DC0, 16 bytes long.
 Data: <&#232;3^R&#236;           > E8 33 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC525DD860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001EC525E43B0, 16 bytes long.
 Data: <&#192;3^R&#236;           > C0 33 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC525DDEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001EC525E3F00, 16 bytes long.
 Data: < 3^R&#236;           > 08 33 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC525E3E10, 16 bytes long.
 Data: <&#224;2^R&#236;           > E0 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC525E3CD0, 16 bytes long.
 Data: <&#184;2^R&#236;           > B8 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC525E40E0, 16 bytes long.
 Data: < 2^R&#236;           > 90 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC525E36E0, 16 bytes long.
 Data: <h2^R&#236;           > 68 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC525DCA40, 16 bytes long.
 Data: <@2^R&#236;           > 40 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC525DC9A0, 16 bytes long.
 Data: < *^R&#236;           > 00 2A 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC525E2A00, 40 bytes long.
 Data: <&#160;&#201;]R&#236;   &#160;**T&#236;   > A0 C9 5D 52 EC 01 00 00 A0 2A 2A 54 EC 01 00 00 
{255} normal block at 0x000001EC525DD3F0, 16 bytes long.
 Data: < 2^R&#236;           > 20 32 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC525DCB80, 16 bytes long.
 Data: <&#248;1^R&#236;           > F8 31 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EC525DE100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001EC525DC860, 16 bytes long.
 Data: <&#208;1^R&#236;           > D0 31 5E 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001EC525E31D0, 992 bytes long.
 Data: <`&#200;]R&#236;    &#225;]R&#236;   > 60 C8 5D 52 EC 01 00 00 00 E1 5D 52 EC 01 00 00 
{87} normal block at 0x000001EC525DDD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001EC525DD620, 16 bytes long.
 Data: <@&#200;\R&#236;           > 40 C8 5C 52 EC 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001EC525CC840, 40 bytes long.
 Data: < &#214;]R&#236;   @&#221;]R&#236;   > 20 D6 5D 52 EC 01 00 00 40 DD 5D 52 EC 01 00 00 
{64} normal block at 0x000001EC525DC900, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC525DCC20, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC525DCEF0, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC525DC8B0, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC525DCEA0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC525DD490, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC525DC6D0, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EC525DC770, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EC525DCD10, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EC525DD3A0, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra