Task 38681240

Name test_189-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND5899_0
Workunit 31622916
Created 27 Oct 2026, 3:13:48 UTC
Sent 27 Oct 2026, 3:13:51 UTC
Report deadline 1 Nov 2026, 3:13:51 UTC
Received 27 Oct 2026, 5:05:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653456
Run time 40 min 21 sec
CPU time 36 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,251.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 815.35 MB
Peak swap size 9.24 GB
Peak disk usage 3.81 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:26:39 (24004): wrapper (7.9.26016): starting
21:26:39 (24004): 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
21:26:40 (24004): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:26:40 (24004): 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\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 'C:\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
22:05:14 (24004): C:/Windows/system32/cmd.exe exited; CPU time 2194.468750
22:05:14 (24004): 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: 60111113 bytes.
Dumping objects ->
{3835516} normal block at 0x00000204C4258780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x00000204C4258550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000204C4258BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835483} normal block at 0x00000204C2445DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000204C2445D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835441} normal block at 0x00000204C420CA10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835428} normal block at 0x00000204C243E0F0, 8 bytes long.
 Data: <  &#167;&#194;    > 00 00 A7 C2 04 02 00 00 
{3833971} normal block at 0x00000204C243EA00, 8 bytes long.
 Data: <&#176;Q&&#196;    > B0 51 26 C4 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000204C243F9B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000204C24379F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000204C2447100, 16 bytes long.
 Data: <&#248;xD&#194;            > F8 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000204C2446FC0, 16 bytes long.
 Data: <&#208;xD&#194;            > D0 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000204C2441340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000204C2446A20, 16 bytes long.
 Data: <&#168;xD&#194;            > A8 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000204C2446930, 16 bytes long.
 Data: < xD&#194;            > 80 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000204C2446610, 16 bytes long.
 Data: <XxD&#194;            > 58 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000204C24470B0, 16 bytes long.
 Data: <0xD&#194;            > 30 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000204C2445ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000204C2447470, 16 bytes long.
 Data: <(&#254;B&#194;            > 28 FE 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000204C24412E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000204C2446890, 16 bytes long.
 Data: < &#254;B&#194;            > 00 FE 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000204C2447380, 16 bytes long.
 Data: <&#216;&#253;B&#194;            > D8 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000204C2446980, 16 bytes long.
 Data: <&#176;&#253;B&#194;            > B0 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204C2447560, 16 bytes long.
 Data: < &#253;B&#194;            > 88 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000204C2446C50, 16 bytes long.
 Data: <`&#253;B&#194;            > 60 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000204C2446ED0, 16 bytes long.
 Data: <8&#253;B&#194;            > 38 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000204C2440E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000204C2446DE0, 16 bytes long.
 Data: < &#253;B&#194;            > 10 FD 42 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204C242FD10, 320 bytes long.
 Data: <&#224;mD&#194;      D&#194;    > E0 6D 44 C2 04 02 00 00 00 0E 44 C2 04 02 00 00 
{281} normal block at 0x00000204C2446E30, 16 bytes long.
 Data: < xD&#194;            > 10 78 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204C2447330, 16 bytes long.
 Data: <&#232;wD&#194;            > E8 77 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204C24409E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000204C2447150, 16 bytes long.
 Data: <&#192;wD&#194;            > C0 77 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000204C2440920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000204C24472E0, 16 bytes long.
 Data: < wD&#194;            > 08 77 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204C2446B10, 16 bytes long.
 Data: <&#224;vD&#194;            > E0 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000204C2446E80, 16 bytes long.
 Data: <&#184;vD&#194;            > B8 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204C24467A0, 16 bytes long.
 Data: < vD&#194;            > 90 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204C2446F20, 16 bytes long.
 Data: <hvD&#194;            > 68 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000204C2447510, 16 bytes long.
 Data: <@vD&#194;            > 40 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204C2446D90, 16 bytes long.
 Data: <@_D&#194;            > 40 5F 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204C2445F40, 40 bytes long.
 Data: < mD&#194;     &#202; &#196;    > 90 6D 44 C2 04 02 00 00 10 CA 20 C4 04 02 00 00 
{267} normal block at 0x00000204C2446F70, 16 bytes long.
 Data: < vD&#194;            > 20 76 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204C24474C0, 16 bytes long.
 Data: <&#248;uD&#194;            > F8 75 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204C2440BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000204C24473D0, 16 bytes long.
 Data: <&#208;uD&#194;            > D0 75 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204C24475D0, 992 bytes long.
 Data: <&#208;sD&#194;    &#192; D&#194;    > D0 73 44 C2 04 02 00 00 C0 0B 44 C2 04 02 00 00 
{99} normal block at 0x00000204C2440680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000204C243EF50, 16 bytes long.
 Data: <&#176;_D&#194;            > B0 5F 44 C2 04 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000204C2445FB0, 40 bytes long.
 Data: <P&#239;C&#194;      D&#194;    > 50 EF 43 C2 04 02 00 00 80 06 44 C2 04 02 00 00 
{76} normal block at 0x00000204C243E2D0, 16 bytes long.
 Data: < &#234;&#225;t&#247;           > 80 EA E1 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000204C243ED70, 16 bytes long.
 Data: <@&#233;&#225;t&#247;           > 40 E9 E1 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000204C243EB40, 16 bytes long.
 Data: <&#248;W&#222;t&#247;           > F8 57 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000204C243E1E0, 16 bytes long.
 Data: <&#216;W&#222;t&#247;           > D8 57 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000204C243E410, 16 bytes long.
 Data: <P &#222;t&#247;           > 50 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000204C243E960, 16 bytes long.
 Data: <0 &#222;t&#247;           > 30 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000204C243ED20, 16 bytes long.
 Data: <&#224; &#222;t&#247;           > E0 02 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000204C243E050, 16 bytes long.
 Data: <  &#222;t&#247;           > 10 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000204C243E280, 16 bytes long.
 Data: <p &#222;t&#247;           > 70 04 DE 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000204C243E500, 16 bytes long.
 Data: < &#192;&#220;t&#247;           > 18 C0 DC 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra