Task 38686360

Name test_450-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND3840_0
Workunit 31627794
Created 28 Oct 2026, 2:06:32 UTC
Sent 28 Oct 2026, 2:06:40 UTC
Report deadline 2 Nov 2026, 2:06:40 UTC
Received 28 Oct 2026, 4:24:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 39 min 25 sec
CPU time 39 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.90 MB
Peak swap size 9.87 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:44:29 (22776): wrapper (7.9.26016): starting
03:44:29 (22776): 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
03:44:30 (22776): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:44:30 (22776): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
04:22:46 (22776): C:/Windows/system32/cmd.exe exited; CPU time 2344.125000
04:22:46 (22776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 36729553 bytes.
Dumping objects ->
{3835248} normal block at 0x000001FCA957C400, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835237} normal block at 0x000001FCA9616140, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835226} normal block at 0x000001FCA9615D80, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835215} normal block at 0x000001FCA96160E0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835204} normal block at 0x000001FCA9615E40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835173} normal block at 0x000001FCA957CB70, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835162} normal block at 0x000001FCA7918EC0, 200 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) : {3835159} normal block at 0x000001FCA79178D0, 8 bytes long.
 Data: <  '&#169;&#252;   > 00 00 27 A9 FC 01 00 00 
{3834561} normal block at 0x000001FCA791A2F0, 200 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 0x000001FCA7916F70, 8 bytes long.
 Data: < ea&#169;&#252;   > 20 65 61 A9 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FCA7921E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FCA7917F60, 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 0x000001FCA79231F0, 16 bytes long.
 Data: <x@&#146;&#167;&#252;           > 78 40 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FCA79230B0, 16 bytes long.
 Data: <P@&#146;&#167;&#252;           > 50 40 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FCA791C770, 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 0x000001FCA79236F0, 16 bytes long.
 Data: <(@&#146;&#167;&#252;           > 28 40 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FCA7923740, 16 bytes long.
 Data: < @&#146;&#167;&#252;           > 00 40 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FCA7923330, 16 bytes long.
 Data: <&#216;?&#146;&#167;&#252;           > D8 3F 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FCA7923510, 16 bytes long.
 Data: <&#176;?&#146;&#167;&#252;           > B0 3F 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FCA791DC40, 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 0x000001FCA7923A10, 16 bytes long.
 Data: <&#168;&#210;&#145;&#167;&#252;           > A8 D2 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FCA791C590, 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 0x000001FCA79236A0, 16 bytes long.
 Data: < &#210;&#145;&#167;&#252;           > 80 D2 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FCA7923010, 16 bytes long.
 Data: <X&#210;&#145;&#167;&#252;           > 58 D2 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FCA7922ED0, 16 bytes long.
 Data: <0&#210;&#145;&#167;&#252;           > 30 D2 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FCA7923650, 16 bytes long.
 Data: < &#210;&#145;&#167;&#252;           > 08 D2 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FCA7922E30, 16 bytes long.
 Data: <&#224;&#209;&#145;&#167;&#252;           > E0 D1 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FCA79234C0, 16 bytes long.
 Data: <&#184;&#209;&#145;&#167;&#252;           > B8 D1 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FCA791B870, 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 0x000001FCA7923600, 16 bytes long.
 Data: < &#209;&#145;&#167;&#252;           > 90 D1 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FCA791D190, 320 bytes long.
 Data: < 6&#146;&#167;&#252;   p&#184;&#145;&#167;&#252;   > 00 36 92 A7 FC 01 00 00 70 B8 91 A7 FC 01 00 00 
{276} normal block at 0x000001FCA7923290, 16 bytes long.
 Data: < ?&#146;&#167;&#252;           > 90 3F 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FCA79239C0, 16 bytes long.
 Data: <h?&#146;&#167;&#252;           > 68 3F 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FCA791C1D0, 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 0x000001FCA7923920, 16 bytes long.
 Data: <@?&#146;&#167;&#252;           > 40 3F 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FCA791C050, 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 0x000001FCA7922DE0, 16 bytes long.
 Data: < >&#146;&#167;&#252;           > 88 3E 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FCA7923060, 16 bytes long.
 Data: <`>&#146;&#167;&#252;           > 60 3E 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FCA7922FC0, 16 bytes long.
 Data: <8>&#146;&#167;&#252;           > 38 3E 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FCA7922F70, 16 bytes long.
 Data: < >&#146;&#167;&#252;           > 10 3E 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FCA7922D90, 16 bytes long.
 Data: <&#232;=&#146;&#167;&#252;           > E8 3D 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FCA79232E0, 16 bytes long.
 Data: <&#192;=&#146;&#167;&#252;           > C0 3D 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FCA7923C90, 16 bytes long.
 Data: < &#221;&#145;&#167;&#252;           > 20 DD 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FCA791DD20, 40 bytes long.
 Data: < <&#146;&#167;&#252;   p&#203;W&#169;&#252;   > 90 3C 92 A7 FC 01 00 00 70 CB 57 A9 FC 01 00 00 
{262} normal block at 0x000001FCA7922F20, 16 bytes long.
 Data: <&#160;=&#146;&#167;&#252;           > A0 3D 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FCA7923420, 16 bytes long.
 Data: <x=&#146;&#167;&#252;           > 78 3D 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FCA791BA50, 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 0x000001FCA7923C40, 16 bytes long.
 Data: <P=&#146;&#167;&#252;           > 50 3D 92 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FCA7923D50, 992 bytes long.
 Data: <@<&#146;&#167;&#252;   P&#186;&#145;&#167;&#252;   > 40 3C 92 A7 FC 01 00 00 50 BA 91 A7 FC 01 00 00 
{94} normal block at 0x000001FCA791BDB0, 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 0x000001FCA7917380, 16 bytes long.
 Data: < &#218;&#145;&#167;&#252;           > 10 DA 91 A7 FC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FCA791DA10, 40 bytes long.
 Data: < s&#145;&#167;&#252;   &#176;&#189;&#145;&#167;&#252;   > 80 73 91 A7 FC 01 00 00 B0 BD 91 A7 FC 01 00 00 
{71} normal block at 0x000001FCA79172E0, 16 bytes long.
 Data: < &#234;#c&#247;           > 80 EA 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FCA79173D0, 16 bytes long.
 Data: <@&#233;#c&#247;           > 40 E9 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FCA7916D40, 16 bytes long.
 Data: <&#248;W c&#247;           > F8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FCA7917600, 16 bytes long.
 Data: <&#216;W c&#247;           > D8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FCA7917010, 16 bytes long.
 Data: <P  c&#247;           > 50 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FCA7916CF0, 16 bytes long.
 Data: <0  c&#247;           > 30 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FCA7917790, 16 bytes long.
 Data: <&#224;  c&#247;           > E0 02 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FCA7917240, 16 bytes long.
 Data: <   c&#247;           > 10 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FCA7916D90, 16 bytes long.
 Data: <p  c&#247;           > 70 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FCA7916B10, 16 bytes long.
 Data: < &#192; c&#247;           > 18 C0 1E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra