Task 38687050

Name test_713-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8003_0
Workunit 31628456
Created 28 Oct 2026, 5:44:59 UTC
Sent 28 Oct 2026, 5:45:04 UTC
Report deadline 2 Nov 2026, 5:45:04 UTC
Received 28 Oct 2026, 8:27:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 39 min 51 sec
CPU time 39 min 17 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 716.28 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:44:20 (28900): wrapper (7.9.26016): starting
07:44:20 (28900): 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
07:44:21 (28900): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:44:21 (28900): 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
08:22:58 (28900): C:/Windows/system32/cmd.exe exited; CPU time 2357.000000
08:22:58 (28900): 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: 38159617 bytes.
Dumping objects ->
{3835248} normal block at 0x000001DE90DAC3E0, 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 0x000001DE90E452F0, 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 0x000001DE90E44F30, 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 0x000001DE90E44CF0, 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 0x000001DE90E44ED0, 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 0x000001DE90DACE60, 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 0x000001DE8F1E8C50, 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 0x000001DE8F1E6960, 8 bytes long.
 Data: <    &#222;   > 00 00 12 8F DE 01 00 00 
{3834561} normal block at 0x000001DE8F1E8B40, 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 0x000001DE8F1E77C0, 8 bytes long.
 Data: <p&#182;  &#222;   > 70 B6 1D 8F DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DE8F1F18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DE8F1ED2C0, 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 0x000001DE8F1F2D50, 16 bytes long.
 Data: <(@  &#222;           > 28 40 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE8F1F2B70, 16 bytes long.
 Data: < @  &#222;           > 00 40 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE8F1EB820, 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 0x000001DE8F1F2DA0, 16 bytes long.
 Data: <&#216;?  &#222;           > D8 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE8F1F3520, 16 bytes long.
 Data: <&#176;?  &#222;           > B0 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE8F1F34D0, 16 bytes long.
 Data: < ?  &#222;           > 88 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE8F1F2D00, 16 bytes long.
 Data: <`?  &#222;           > 60 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE8F1EDA30, 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 0x000001DE8F1F2F80, 16 bytes long.
 Data: <X&#210;  &#222;           > 58 D2 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE8F1EC300, 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 0x000001DE8F1F2A30, 16 bytes long.
 Data: <0&#210;  &#222;           > 30 D2 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE8F1F3480, 16 bytes long.
 Data: < &#210;  &#222;           > 08 D2 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE8F1F2A80, 16 bytes long.
 Data: <&#224;&#209;  &#222;           > E0 D1 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE8F1F3390, 16 bytes long.
 Data: <&#184;&#209;  &#222;           > B8 D1 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE8F1F3340, 16 bytes long.
 Data: < &#209;  &#222;           > 90 D1 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE8F1F29E0, 16 bytes long.
 Data: <h&#209;  &#222;           > 68 D1 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE8F1EC0C0, 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 0x000001DE8F1F2CB0, 16 bytes long.
 Data: <@&#209;  &#222;           > 40 D1 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE8F1ED140, 320 bytes long.
 Data: <&#176;,  &#222;   &#192;&#192;  &#222;   > B0 2C 1F 8F DE 01 00 00 C0 C0 1E 8F DE 01 00 00 
{276} normal block at 0x000001DE8F1F2C10, 16 bytes long.
 Data: <@?  &#222;           > 40 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE8F1F3110, 16 bytes long.
 Data: < ?  &#222;           > 18 3F 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE8F1EC1E0, 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 0x000001DE8F1F3840, 16 bytes long.
 Data: <&#240;>  &#222;           > F0 3E 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE8F1EC3C0, 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 0x000001DE8F1F3610, 16 bytes long.
 Data: <8>  &#222;           > 38 3E 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE8F1F37F0, 16 bytes long.
 Data: < >  &#222;           > 10 3E 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE8F1F3660, 16 bytes long.
 Data: <&#232;=  &#222;           > E8 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE8F1F2FD0, 16 bytes long.
 Data: <&#192;=  &#222;           > C0 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE8F1F3430, 16 bytes long.
 Data: < =  &#222;           > 98 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE8F1F36B0, 16 bytes long.
 Data: <p=  &#222;           > 70 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE8F1F35C0, 16 bytes long.
 Data: <@&#221;  &#222;           > 40 DD 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE8F1EDD40, 40 bytes long.
 Data: <&#192;5  &#222;   `&#206;&#218; &#222;   > C0 35 1F 8F DE 01 00 00 60 CE DA 90 DE 01 00 00 
{262} normal block at 0x000001DE8F1F3250, 16 bytes long.
 Data: <P=  &#222;           > 50 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE8F1F2F30, 16 bytes long.
 Data: <(=  &#222;           > 28 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE8F1EC360, 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 0x000001DE8F1F32F0, 16 bytes long.
 Data: < =  &#222;           > 00 3D 1F 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE8F1F3D00, 992 bytes long.
 Data: <&#240;2  &#222;   `&#195;  &#222;   > F0 32 1F 8F DE 01 00 00 60 C3 1E 8F DE 01 00 00 
{94} normal block at 0x000001DE8F1EBE20, 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 0x000001DE8F1E6A00, 16 bytes long.
 Data: <&#208;&#220;  &#222;           > D0 DC 1E 8F DE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DE8F1EDCD0, 40 bytes long.
 Data: < j  &#222;    &#190;  &#222;   > 00 6A 1E 8F DE 01 00 00 20 BE 1E 8F DE 01 00 00 
{71} normal block at 0x000001DE8F1E7450, 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 0x000001DE8F1E7400, 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 0x000001DE8F1E7360, 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 0x000001DE8F1E6C80, 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 0x000001DE8F1E7180, 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 0x000001DE8F1E76D0, 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 0x000001DE8F1E7310, 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 0x000001DE8F1E6EB0, 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 0x000001DE8F1E6E10, 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 0x000001DE8F1E6E60, 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>
]]>


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