Task 38671798

Name test_3-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND3824_0
Workunit 31613983
Created 25 Oct 2026, 21:36:44 UTC
Sent 25 Oct 2026, 21:36:57 UTC
Report deadline 30 Oct 2026, 21:36:57 UTC
Received 25 Oct 2026, 22:13:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625666
Run time 35 min 4 sec
CPU time 32 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.49 MB
Peak swap size 6.88 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:39:18 (20396): wrapper (7.9.26016): starting
16:39:18 (20396): 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
16:39:36 (20396): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:39:36 (20396): 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 'G:\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 'G:\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
17:12:22 (20396): C:/Windows/system32/cmd.exe exited; CPU time 1939.593750
17:12:22 (20396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 36037772 bytes.
Dumping objects ->
{3835291} normal block at 0x0000023A9FBC0E60, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835280} normal block at 0x0000023A9FD06250, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835269} normal block at 0x0000023A9FD06610, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835258} normal block at 0x0000023A9FD06310, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835247} normal block at 0x0000023A9FD061F0, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835216} normal block at 0x0000023A9FBC1100, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835205} normal block at 0x0000023A9FD568C0, 85 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) : {3835202} normal block at 0x0000023A9E077310, 8 bytes long.
 Data: <   &#158;:   > 00 00 04 9E 3A 02 00 00 
{3834574} normal block at 0x0000023A9FD56A00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000023A9E076BE0, 8 bytes long.
 Data: < &#168; &#158;:   > 10 A8 0D 9E 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023A9E080AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023A9E0660D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000023A9E081BB0, 16 bytes long.
 Data: <&#216;? &#158;:           > D8 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023A9E082380, 16 bytes long.
 Data: <&#176;? &#158;:           > B0 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023A9E07BA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000023A9E082330, 16 bytes long.
 Data: < ? &#158;:           > 88 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023A9E0821F0, 16 bytes long.
 Data: <`? &#158;:           > 60 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A9E0821A0, 16 bytes long.
 Data: <8? &#158;:           > 38 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A9E0826A0, 16 bytes long.
 Data: < ? &#158;:           > 10 3F 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A9E07DD60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000023A9E082150, 16 bytes long.
 Data: <h` &#158;:           > 68 60 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A9E07BBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000023A9E0820B0, 16 bytes long.
 Data: <@` &#158;:           > 40 60 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A9E081F20, 16 bytes long.
 Data: < ` &#158;:           > 18 60 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A9E082650, 16 bytes long.
 Data: <&#240;_ &#158;:           > F0 5F 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A9E0824C0, 16 bytes long.
 Data: <&#200;_ &#158;:           > C8 5F 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A9E0818E0, 16 bytes long.
 Data: <&#160;_ &#158;:           > A0 5F 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A9E0825B0, 16 bytes long.
 Data: <x_ &#158;:           > 78 5F 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A9E07BEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000023A9E081ED0, 16 bytes long.
 Data: <P_ &#158;:           > 50 5F 06 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A9E065F50, 320 bytes long.
 Data: <&#208;  &#158;:   &#224;&#190; &#158;:   > D0 1E 08 9E 3A 02 00 00 E0 BE 07 9E 3A 02 00 00 
{278} normal block at 0x0000023A9E082740, 16 bytes long.
 Data: <&#240;> &#158;:           > F0 3E 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A9E081D90, 16 bytes long.
 Data: <&#200;> &#158;:           > C8 3E 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A9E07B8E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000023A9E081AC0, 16 bytes long.
 Data: <&#160;> &#158;:           > A0 3E 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A9E07C2A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000023A9E082470, 16 bytes long.
 Data: <&#232;= &#158;:           > E8 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A9E081D40, 16 bytes long.
 Data: <&#192;= &#158;:           > C0 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A9E081A20, 16 bytes long.
 Data: < = &#158;:           > 98 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A9E081C50, 16 bytes long.
 Data: <p= &#158;:           > 70 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A9E081E80, 16 bytes long.
 Data: <H= &#158;:           > 48 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A9E082060, 16 bytes long.
 Data: < = &#158;:           > 20 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A9E081FC0, 16 bytes long.
 Data: <P&#218; &#158;:           > 50 DA 07 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A9E07DA50, 40 bytes long.
 Data: <&#192;  &#158;:     &#188;&#159;:   > C0 1F 08 9E 3A 02 00 00 00 11 BC 9F 3A 02 00 00 
{264} normal block at 0x0000023A9E081E30, 16 bytes long.
 Data: < = &#158;:           > 00 3D 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A9E082420, 16 bytes long.
 Data: <&#216;< &#158;:           > D8 3C 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A9E07BC40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000023A9E081930, 16 bytes long.
 Data: <&#176;< &#158;:           > B0 3C 08 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A9E083CB0, 992 bytes long.
 Data: <0  &#158;:   @&#188; &#158;:   > 30 19 08 9E 3A 02 00 00 40 BC 07 9E 3A 02 00 00 
{96} normal block at 0x0000023A9E07BD00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000023A9E076B90, 16 bytes long.
 Data: < &#220; &#158;:           > 80 DC 07 9E 3A 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023A9E07DC80, 40 bytes long.
 Data: < k &#158;:    &#189; &#158;:   > 90 6B 07 9E 3A 02 00 00 00 BD 07 9E 3A 02 00 00 
{73} normal block at 0x0000023A9E0771D0, 16 bytes long.
 Data: < &#234;&#210;&#150;&#246;           > 80 EA D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023A9E077130, 16 bytes long.
 Data: <@&#233;&#210;&#150;&#246;           > 40 E9 D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023A9E076AA0, 16 bytes long.
 Data: <&#248;W&#207;&#150;&#246;           > F8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023A9E077400, 16 bytes long.
 Data: <&#216;W&#207;&#150;&#246;           > D8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023A9E076D20, 16 bytes long.
 Data: <P &#207;&#150;&#246;           > 50 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A9E0777C0, 16 bytes long.
 Data: <0 &#207;&#150;&#246;           > 30 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A9E077680, 16 bytes long.
 Data: <&#224; &#207;&#150;&#246;           > E0 02 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A9E0779A0, 16 bytes long.
 Data: <  &#207;&#150;&#246;           > 10 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A9E076E60, 16 bytes long.
 Data: <p &#207;&#150;&#246;           > 70 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A9E076FF0, 16 bytes long.
 Data: < &#192;&#205;&#150;&#246;           > 18 C0 CD 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra