Task 38681396

Name test_208-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1599_0
Workunit 31623062
Created 27 Oct 2026, 3:47:03 UTC
Sent 27 Oct 2026, 3:47:15 UTC
Report deadline 1 Nov 2026, 3:47:15 UTC
Received 27 Oct 2026, 5:11:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623758
Run time 30 min 23 sec
CPU time 28 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.79 MB
Peak swap size 6.91 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:41:51 (1480): wrapper (7.9.26016): starting
23:41:51 (1480): 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
23:41:53 (1480): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:41:53 (1480): 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
00:10:36 (1480): C:/Windows/system32/cmd.exe exited; CPU time 1692.656250
00:10:36 (1480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 21632411 bytes.
Dumping objects ->
{3835234} normal block at 0x000002212E728D70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002212CB34620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002212CB345B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x000002212CB349A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002212CB347E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x000002212E736A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000002212E74E460, 102 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) : {3835145} normal block at 0x000002212CB2EA70, 8 bytes long.
 Data: <   -!   > 00 00 08 2D 21 02 00 00 
{3834542} normal block at 0x000002212E74EB40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002212CB2EF70, 8 bytes long.
 Data: < zr.!   > 00 7A 72 2E 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002212CB30900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002212CB1F390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002212CB35390, 16 bytes long.
 Data: <Xc&#179;,!           > 58 63 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002212CB356B0, 16 bytes long.
 Data: <0c&#179;,!           > 30 63 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002212CB2FA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002212CB35CF0, 16 bytes long.
 Data: < c&#179;,!           > 08 63 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002212CB35520, 16 bytes long.
 Data: <&#224;b&#179;,!           > E0 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002212CB35980, 16 bytes long.
 Data: <&#184;b&#179;,!           > B8 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002212CB35340, 16 bytes long.
 Data: < b&#179;,!           > 90 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002212CB34A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002212CB35C00, 16 bytes long.
 Data: <&#216;&#181;&#177;,!           > D8 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002212CB2F9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002212CB35A20, 16 bytes long.
 Data: <&#176;&#181;&#177;,!           > B0 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002212CB351B0, 16 bytes long.
 Data: < &#181;&#177;,!           > 88 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002212CB35700, 16 bytes long.
 Data: <`&#181;&#177;,!           > 60 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002212CB350C0, 16 bytes long.
 Data: <8&#181;&#177;,!           > 38 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002212CB35070, 16 bytes long.
 Data: < &#181;&#177;,!           > 10 B5 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002212CB35160, 16 bytes long.
 Data: <&#232;&#180;&#177;,!           > E8 B4 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002212CB2F5F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002212CB357F0, 16 bytes long.
 Data: <&#192;&#180;&#177;,!           > C0 B4 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002212CB1B4C0, 320 bytes long.
 Data: <&#240;W&#179;,!   &#240;&#245;&#178;,!   > F0 57 B3 2C 21 02 00 00 F0 F5 B2 2C 21 02 00 00 
{276} normal block at 0x000002212CB35570, 16 bytes long.
 Data: <pb&#179;,!           > 70 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002212CB35D90, 16 bytes long.
 Data: <Hb&#179;,!           > 48 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002212CB303D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002212CB35660, 16 bytes long.
 Data: < b&#179;,!           > 20 62 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002212CB2FA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002212CB35D40, 16 bytes long.
 Data: <ha&#179;,!           > 68 61 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002212CB35F70, 16 bytes long.
 Data: <@a&#179;,!           > 40 61 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002212CB358E0, 16 bytes long.
 Data: < a&#179;,!           > 18 61 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002212CB355C0, 16 bytes long.
 Data: <&#240;`&#179;,!           > F0 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002212CB35FC0, 16 bytes long.
 Data: <&#200;`&#179;,!           > C8 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002212CB35F20, 16 bytes long.
 Data: <&#160;`&#179;,!           > A0 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002212CB35610, 16 bytes long.
 Data: < G&#179;,!           > 00 47 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002212CB34700, 40 bytes long.
 Data: < V&#179;,!    js.!   > 10 56 B3 2C 21 02 00 00 00 6A 73 2E 21 02 00 00 
{262} normal block at 0x000002212CB35110, 16 bytes long.
 Data: < `&#179;,!           > 80 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002212CB35E30, 16 bytes long.
 Data: <X`&#179;,!           > 58 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002212CB2F590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002212CB35840, 16 bytes long.
 Data: <0`&#179;,!           > 30 60 B3 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002212CB36030, 992 bytes long.
 Data: <@X&#179;,!    &#245;&#178;,!   > 40 58 B3 2C 21 02 00 00 90 F5 B2 2C 21 02 00 00 
{94} normal block at 0x000002212CB30430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002212CB2F1F0, 16 bytes long.
 Data: <&#224;&#193;&#177;,!           > E0 C1 B1 2C 21 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002212CB1C1E0, 40 bytes long.
 Data: <&#240;&#241;&#178;,!   0 &#179;,!   > F0 F1 B2 2C 21 02 00 00 30 04 B3 2C 21 02 00 00 
{71} normal block at 0x000002212CB2E7F0, 16 bytes long.
 Data: < &#234;} &#247;           > 80 EA 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002212CB2F240, 16 bytes long.
 Data: <@&#233;} &#247;           > 40 E9 7D 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002212CB2E6B0, 16 bytes long.
 Data: <&#248;Wz &#247;           > F8 57 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002212CB2E980, 16 bytes long.
 Data: <&#216;Wz &#247;           > D8 57 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002212CB2E8E0, 16 bytes long.
 Data: <P z &#247;           > 50 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002212CB2F010, 16 bytes long.
 Data: <0 z &#247;           > 30 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002212CB2E840, 16 bytes long.
 Data: <&#224; z &#247;           > E0 02 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002212CB2ECA0, 16 bytes long.
 Data: <  z &#247;           > 10 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002212CB2E660, 16 bytes long.
 Data: <p z &#247;           > 70 04 7A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002212CB2F150, 16 bytes long.
 Data: < &#192;x &#247;           > 18 C0 78 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra