Task 38666515

Name test_834-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND0709_1
Workunit 31598268
Created 25 Oct 2026, 3:36:26 UTC
Sent 25 Oct 2026, 3:51:45 UTC
Report deadline 30 Oct 2026, 3:51:45 UTC
Received 25 Oct 2026, 10:36:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 39 min 59 sec
CPU time 1 hours 28 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.99 MB
Peak swap size 2.19 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:58:11 (5776): wrapper (7.9.26016): starting
02:58:11 (5776): 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
02:58:14 (5776): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:58:14 (5776): 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\3\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\3\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
04:35:42 (5776): C:/Windows/system32/cmd.exe exited; CPU time 5337.875000
04:35:42 (5776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 63016993 bytes.
Dumping objects ->
{3835251} normal block at 0x0000022ACE165A60, 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 0x0000022ACE165590, 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 0x0000022ACE165360, 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 0x0000022ACE1654B0, 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 0x0000022ACE165830, 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 0x0000022ACFC0BD40, 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 0x0000022ACE102510, 235 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 0x0000022ACE0F6E70, 8 bytes long.
 Data: <   &#206;*   > 00 00 0D CE 2A 02 00 00 
{3834555} normal block at 0x0000022ACE101DF0, 235 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 0x0000022ACE0F6F10, 8 bytes long.
 Data: < &#233;&#182;&#207;*   > 90 E9 B6 CF 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022ACE0FFFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022ACE0E5BC0, 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 0x0000022ACE101100, 16 bytes long.
 Data: <&#216;4 &#206;*           > D8 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022ACE1012E0, 16 bytes long.
 Data: <&#176;4 &#206;*           > B0 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022ACE0FCD80, 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 0x0000022ACE1016F0, 16 bytes long.
 Data: < 4 &#206;*           > 88 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022ACE1010B0, 16 bytes long.
 Data: <`4 &#206;*           > 60 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022ACE101060, 16 bytes long.
 Data: <84 &#206;*           > 38 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022ACE101970, 16 bytes long.
 Data: < 4 &#206;*           > 10 34 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022ACE0FB2A0, 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 0x0000022ACE100E30, 16 bytes long.
 Data: <X[ &#206;*           > 58 5B 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022ACE0FCF60, 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 0x0000022ACE101650, 16 bytes long.
 Data: <0[ &#206;*           > 30 5B 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022ACE101AB0, 16 bytes long.
 Data: < [ &#206;*           > 08 5B 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022ACE101B50, 16 bytes long.
 Data: <&#224;Z &#206;*           > E0 5A 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022ACE101420, 16 bytes long.
 Data: <&#184;Z &#206;*           > B8 5A 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022ACE101290, 16 bytes long.
 Data: < Z &#206;*           > 90 5A 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022ACE101010, 16 bytes long.
 Data: <hZ &#206;*           > 68 5A 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022ACE0FCBA0, 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 0x0000022ACE101560, 16 bytes long.
 Data: <@Z &#206;*           > 40 5A 0E CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022ACE0E5A40, 320 bytes long.
 Data: <`  &#206;*   &#160;&#203; &#206;*   > 60 15 10 CE 2A 02 00 00 A0 CB 0F CE 2A 02 00 00 
{268} normal block at 0x0000022ACE100FC0, 16 bytes long.
 Data: <&#240;3 &#206;*           > F0 33 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022ACE101240, 16 bytes long.
 Data: <&#200;3 &#206;*           > C8 33 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022ACE0FCC60, 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 0x0000022ACE100DE0, 16 bytes long.
 Data: <&#160;3 &#206;*           > A0 33 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022ACE0FCF00, 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 0x0000022ACE101830, 16 bytes long.
 Data: <&#232;2 &#206;*           > E8 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022ACE101C90, 16 bytes long.
 Data: <&#192;2 &#206;*           > C0 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022ACE101BF0, 16 bytes long.
 Data: < 2 &#206;*           > 98 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022ACE101A10, 16 bytes long.
 Data: <p2 &#206;*           > 70 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022ACE100F70, 16 bytes long.
 Data: <H2 &#206;*           > 48 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022ACE1015B0, 16 bytes long.
 Data: < 2 &#206;*           > 20 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022ACE1014C0, 16 bytes long.
 Data: <&#176;&#181; &#206;*           > B0 B5 0F CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022ACE0FB5B0, 40 bytes long.
 Data: <&#192;  &#206;*   @&#189;&#192;&#207;*   > C0 14 10 CE 2A 02 00 00 40 BD C0 CF 2A 02 00 00 
{254} normal block at 0x0000022ACE101470, 16 bytes long.
 Data: < 2 &#206;*           > 00 32 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022ACE100F20, 16 bytes long.
 Data: <&#216;1 &#206;*           > D8 31 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022ACE0FC480, 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 0x0000022ACE101BA0, 16 bytes long.
 Data: <&#176;1 &#206;*           > B0 31 10 CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022ACE1031B0, 992 bytes long.
 Data: <&#160;  &#206;*    &#196; &#206;*   > A0 1B 10 CE 2A 02 00 00 80 C4 0F CE 2A 02 00 00 
{86} normal block at 0x0000022ACE0FC7E0, 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 0x0000022ACE0F6790, 16 bytes long.
 Data: <@&#181; &#206;*           > 40 B5 0F CE 2A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022ACE0FB540, 40 bytes long.
 Data: < g &#206;*   &#224;&#199; &#206;*   > 90 67 0F CE 2A 02 00 00 E0 C7 0F CE 2A 02 00 00 
{63} normal block at 0x0000022ACE0F6740, 16 bytes long.
 Data: < &#234;&#197;&#189;&#247;           > 80 EA C5 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022ACE0F6BF0, 16 bytes long.
 Data: <@&#233;&#197;&#189;&#247;           > 40 E9 C5 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022ACE0F69C0, 16 bytes long.
 Data: <&#248;W&#194;&#189;&#247;           > F8 57 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022ACE0F62E0, 16 bytes long.
 Data: <&#216;W&#194;&#189;&#247;           > D8 57 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022ACE0F6EC0, 16 bytes long.
 Data: <P &#194;&#189;&#247;           > 50 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022ACE0F6330, 16 bytes long.
 Data: <0 &#194;&#189;&#247;           > 30 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022ACE0F6E20, 16 bytes long.
 Data: <&#224; &#194;&#189;&#247;           > E0 02 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022ACE0F6A10, 16 bytes long.
 Data: <  &#194;&#189;&#247;           > 10 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022ACE0F6650, 16 bytes long.
 Data: <p &#194;&#189;&#247;           > 70 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022ACE0F6D80, 16 bytes long.
 Data: < &#192;&#192;&#189;&#247;           > 18 C0 C0 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra