Task 38698229

Name test_840-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND8755_0
Workunit 31638758
Created 2 Nov 2026, 6:40:35 UTC
Sent 2 Nov 2026, 6:40:41 UTC
Report deadline 7 Nov 2026, 6:40:41 UTC
Received 2 Nov 2026, 8:35:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 410651
Run time 1 hours 50 min 20 sec
CPU time 1 hours 40 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,933.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.00 MB
Peak swap size 2.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:47:49 (27592): wrapper (7.9.26016): starting
15:47:49 (27592): 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
15:47:52 (27592): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:47:52 (27592): 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 'E:\ProgramData\BOINC\slots\0\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 'E:\ProgramData\BOINC\slots\0\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
17:34:58 (27592): C:/Windows/system32/cmd.exe exited; CPU time 6040.984375
17:34:58 (27592): 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: 110832255 bytes.
Dumping objects ->
{3835302} normal block at 0x0000018FF675B1E0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000018FF675AF40, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000018FF675A840, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000018FF675B250, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000018FF675B170, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000018FF85E6E90, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835214} normal block at 0x0000018FF6727A10, 8 bytes long.
 Data: <  n     > 00 00 6E F6 8F 01 00 00 
{3834073} normal block at 0x0000018FF6727B50, 8 bytes long.
 Data: <p O     > 70 EB 4F F8 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018FF6737460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018FF671C830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000018FF6736970, 16 bytes long.
 Data: < ps             > E8 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018FF6736920, 16 bytes long.
 Data: <&#192;ps             > C0 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018FF672CBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000018FF6735F70, 16 bytes long.
 Data: < ps             > 98 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018FF6735ED0, 16 bytes long.
 Data: <pps             > 70 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018FF67368D0, 16 bytes long.
 Data: <Hps             > 48 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018FF6736880, 16 bytes long.
 Data: < ps             > 20 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018FF672F2A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000018FF6736B50, 16 bytes long.
 Data: <H r             > 48 E8 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018FF672C550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000018FF6736830, 16 bytes long.
 Data: <  r             > 20 E8 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018FF67366F0, 16 bytes long.
 Data: <  r             > F8 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018FF6736650, 16 bytes long.
 Data: <&#208; r             > D0 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018FF6736420, 16 bytes long.
 Data: <&#168; r             > A8 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018FF6735DE0, 16 bytes long.
 Data: <  r             > 80 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018FF6736290, 16 bytes long.
 Data: <X r             > 58 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018FF672C310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000018FF6736510, 16 bytes long.
 Data: <0 r             > 30 E7 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018FF672E730, 320 bytes long.
 Data: < es      &#195;r     > 10 65 73 F6 8F 01 00 00 10 C3 72 F6 8F 01 00 00 
{280} normal block at 0x0000018FF6735CF0, 16 bytes long.
 Data: < ps             > 00 70 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018FF6736AB0, 16 bytes long.
 Data: <&#216;os             > D8 6F 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018FF672C790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000018FF6735CA0, 16 bytes long.
 Data: <&#176;os             > B0 6F 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018FF672C670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000018FF6735F20, 16 bytes long.
 Data: < ns             > F8 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018FF6735E80, 16 bytes long.
 Data: <&#208;ns             > D0 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018FF6736330, 16 bytes long.
 Data: <&#168;ns             > A8 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018FF6736790, 16 bytes long.
 Data: < ns             > 80 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018FF67361F0, 16 bytes long.
 Data: <Xns             > 58 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018FF6736A60, 16 bytes long.
 Data: <0ns             > 30 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018FF6736BA0, 16 bytes long.
 Data: <  r             > 80 F3 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018FF672F380, 40 bytes long.
 Data: < ks      n^     > A0 6B 73 F6 8F 01 00 00 90 6E 5E F8 8F 01 00 00 
{266} normal block at 0x0000018FF6736380, 16 bytes long.
 Data: < ns             > 10 6E 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018FF6735D90, 16 bytes long.
 Data: < ms             > E8 6D 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018FF672D030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000018FF6735E30, 16 bytes long.
 Data: <&#192;ms             > C0 6D 73 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018FF6736DC0, 992 bytes long.
 Data: <0^s     0&#208;r     > 30 5E 73 F6 8F 01 00 00 30 D0 72 F6 8F 01 00 00 
{98} normal block at 0x0000018FF672CFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000018FF6727C40, 16 bytes long.
 Data: <P r             > 50 F1 72 F6 8F 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018FF672F150, 40 bytes long.
 Data: <@|r     &#208;&#207;r     > 40 7C 72 F6 8F 01 00 00 D0 CF 72 F6 8F 01 00 00 
{73} normal block at 0x0000018FF6727560, 16 bytes long.
 Data: <   &#211;            > 80 EA 85 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018FF6727510, 16 bytes long.
 Data: <@  &#211;            > 40 E9 85 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018FF6728410, 16 bytes long.
 Data: < W &#211;            > F8 57 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018FF67282D0, 16 bytes long.
 Data: <&#216;W &#211;            > D8 57 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018FF6727BF0, 16 bytes long.
 Data: <P  &#211;            > 50 04 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018FF6727790, 16 bytes long.
 Data: <0  &#211;            > 30 04 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018FF67279C0, 16 bytes long.
 Data: <   &#211;            > E0 02 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018FF6727F60, 16 bytes long.
 Data: <   &#211;            > 10 04 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018FF67278D0, 16 bytes long.
 Data: <p  &#211;            > 70 04 82 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018FF6727D30, 16 bytes long.
 Data: < &#192; &#211;            > 18 C0 80 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra