Task 38671488

Name test_820-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND8330_0
Workunit 31613691
Created 25 Oct 2026, 20:41:17 UTC
Sent 25 Oct 2026, 20:41:18 UTC
Report deadline 30 Oct 2026, 20:41:18 UTC
Received 25 Oct 2026, 22:26:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 41 min 22 sec
CPU time 1 hours 28 min 50 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 669.28 MB
Peak swap size 2.19 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:47:34 (4388): wrapper (7.9.26016): starting
14:47:34 (4388): 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
14:47:37 (4388): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:47:37 (4388): 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
16:25:26 (4388): C:/Windows/system32/cmd.exe exited; CPU time 5330.640625
16:25:26 (4388): 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: 63025667 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C73CB46BB0, 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 0x000001C73CB462F0, 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 0x000001C73CB46A60, 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 0x000001C73CB460C0, 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 0x000001C73CB469F0, 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 0x000001C73CAEA740, 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 0x000001C73AF9B530, 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 0x000001C73AFA7340, 8 bytes long.
 Data: <  &#163;<&#199;   > 00 00 A3 3C C7 01 00 00 
{3834555} normal block at 0x000001C73AF9B400, 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 0x000001C73AFA7700, 8 bytes long.
 Data: < {&#180;<&#199;   > 20 7B B4 3C C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C73AFB08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C73AFB1810, 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 0x000001C73AFB2590, 16 bytes long.
 Data: <&#248;/&#251;:&#199;           > F8 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C73AFB24F0, 16 bytes long.
 Data: <&#208;/&#251;:&#199;           > D0 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C73AFAD8B0, 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 0x000001C73AFB24A0, 16 bytes long.
 Data: <&#168;/&#251;:&#199;           > A8 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C73AFB2310, 16 bytes long.
 Data: < /&#251;:&#199;           > 80 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C73AFB2270, 16 bytes long.
 Data: <X/&#251;:&#199;           > 58 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C73AFB2180, 16 bytes long.
 Data: <0/&#251;:&#199;           > 30 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C73AFABA60, 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 0x000001C73AFB2220, 16 bytes long.
 Data: <&#168; &#251;:&#199;           > A8 17 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C73AFACF50, 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 0x000001C73AFB1A00, 16 bytes long.
 Data: <  &#251;:&#199;           > 80 17 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C73AFB1FF0, 16 bytes long.
 Data: <X &#251;:&#199;           > 58 17 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C73AFB2770, 16 bytes long.
 Data: <0 &#251;:&#199;           > 30 17 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C73AFB19B0, 16 bytes long.
 Data: <  &#251;:&#199;           > 08 17 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C73AFB20E0, 16 bytes long.
 Data: <&#224; &#251;:&#199;           > E0 16 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C73AFB1F50, 16 bytes long.
 Data: <&#184; &#251;:&#199;           > B8 16 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C73AFAD430, 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 0x000001C73AFB2040, 16 bytes long.
 Data: <  &#251;:&#199;           > 90 16 FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C73AFB1690, 320 bytes long.
 Data: <@ &#251;:&#199;   0&#212;&#250;:&#199;   > 40 20 FB 3A C7 01 00 00 30 D4 FA 3A C7 01 00 00 
{268} normal block at 0x000001C73AFB26D0, 16 bytes long.
 Data: < /&#251;:&#199;           > 10 2F FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C73AFB1F00, 16 bytes long.
 Data: <&#232;.&#251;:&#199;           > E8 2E FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C73AFAD0D0, 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 0x000001C73AFB1E60, 16 bytes long.
 Data: <&#192;.&#251;:&#199;           > C0 2E FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C73AFADA90, 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 0x000001C73AFB2450, 16 bytes long.
 Data: < .&#251;:&#199;           > 08 2E FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C73AFB1E10, 16 bytes long.
 Data: <&#224;-&#251;:&#199;           > E0 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C73AFB27C0, 16 bytes long.
 Data: <&#184;-&#251;:&#199;           > B8 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C73AFB1AF0, 16 bytes long.
 Data: < -&#251;:&#199;           > 90 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C73AFB2130, 16 bytes long.
 Data: <h-&#251;:&#199;           > 68 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C73AFB1FA0, 16 bytes long.
 Data: <@-&#251;:&#199;           > 40 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C73AFB1D70, 16 bytes long.
 Data: < &#192;&#250;:&#199;           > 10 C0 FA 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C73AFAC010, 40 bytes long.
 Data: <p &#251;:&#199;   @&#167;&#174;<&#199;   > 70 1D FB 3A C7 01 00 00 40 A7 AE 3C C7 01 00 00 
{254} normal block at 0x000001C73AFB2090, 16 bytes long.
 Data: < -&#251;:&#199;           > 20 2D FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C73AFB1960, 16 bytes long.
 Data: <&#248;,&#251;:&#199;           > F8 2C FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C73AFAD070, 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 0x000001C73AFB1C30, 16 bytes long.
 Data: <&#208;,&#251;:&#199;           > D0 2C FB 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C73AFB2CD0, 992 bytes long.
 Data: <0 &#251;:&#199;   p&#208;&#250;:&#199;   > 30 1C FB 3A C7 01 00 00 70 D0 FA 3A C7 01 00 00 
{86} normal block at 0x000001C73AFAD7F0, 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 0x000001C73AFA6D00, 16 bytes long.
 Data: <&#240;&#185;&#250;:&#199;           > F0 B9 FA 3A C7 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C73AFAB9F0, 40 bytes long.
 Data: < m&#250;:&#199;   &#240;&#215;&#250;:&#199;   > 00 6D FA 3A C7 01 00 00 F0 D7 FA 3A C7 01 00 00 
{63} normal block at 0x000001C73AFA7930, 16 bytes long.
 Data: < &#234;HE&#247;           > 80 EA 48 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C73AFA74D0, 16 bytes long.
 Data: <@&#233;HE&#247;           > 40 E9 48 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C73AFA7A20, 16 bytes long.
 Data: <&#248;WEE&#247;           > F8 57 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C73AFA79D0, 16 bytes long.
 Data: <&#216;WEE&#247;           > D8 57 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C73AFA7B10, 16 bytes long.
 Data: <P EE&#247;           > 50 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C73AFA6DA0, 16 bytes long.
 Data: <0 EE&#247;           > 30 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C73AFA6E90, 16 bytes long.
 Data: <&#224; EE&#247;           > E0 02 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C73AFA72F0, 16 bytes long.
 Data: <  EE&#247;           > 10 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C73AFA76B0, 16 bytes long.
 Data: <p EE&#247;           > 70 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C73AFA7A70, 16 bytes long.
 Data: < &#192;CE&#247;           > 18 C0 43 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra