Task 38660997

Name test_820-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND8330_1
Workunit 31604040
Created 24 Oct 2026, 15:03:44 UTC
Sent 24 Oct 2026, 15:08:33 UTC
Report deadline 29 Oct 2026, 15:08:33 UTC
Received 24 Oct 2026, 19:12:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 494803
Run time 31 min 29 sec
CPU time 27 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,067.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.11 MB
Peak swap size 3.80 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:19:53 (18680): wrapper (7.9.26016): starting
18:19:53 (18680): 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
18:19:54 (18680): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:19:54 (18680): 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 'E:\BOINC\slots\1\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 'E:\BOINC\slots\1\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
18:50:19 (18680): C:/Windows/system32/cmd.exe exited; CPU time 1653.734375
18:50:19 (18680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 31096023 bytes.
Dumping objects ->
{3835522} normal block at 0x0000028A1D6565D0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835511} normal block at 0x0000028A1F124DD0, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835500} normal block at 0x0000028A1F124650, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835489} normal block at 0x0000028A1F124FB0, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835478} normal block at 0x0000028A1F124530, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835447} normal block at 0x0000028A1D6561E0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835434} normal block at 0x0000028A1D626980, 8 bytes long.
 Data: <  ` &#138;   > 00 00 60 1D 8A 02 00 00 
{3833955} normal block at 0x0000028A1D627470, 8 bytes long.
 Data: <&#224;&#169;a &#138;   > E0 A9 61 1D 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028A1D631730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028A1D62CDF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028A1D632EA0, 16 bytes long.
 Data: <(<c &#138;           > 28 3C 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028A1D6327C0, 16 bytes long.
 Data: < <c &#138;           > 00 3C 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028A1D62C2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028A1D632720, 16 bytes long.
 Data: <&#216;;c &#138;           > D8 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028A1D632630, 16 bytes long.
 Data: <&#176;;c &#138;           > B0 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028A1D633080, 16 bytes long.
 Data: < ;c &#138;           > 88 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028A1D633440, 16 bytes long.
 Data: <`;c &#138;           > 60 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028A1D62D870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028A1D632A40, 16 bytes long.
 Data: <&#216;^a &#138;           > D8 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028A1D62BAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028A1D6333F0, 16 bytes long.
 Data: <&#176;^a &#138;           > B0 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028A1D632860, 16 bytes long.
 Data: < ^a &#138;           > 88 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028A1D632B30, 16 bytes long.
 Data: <`^a &#138;           > 60 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028A1D632D60, 16 bytes long.
 Data: <8^a &#138;           > 38 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028A1D633210, 16 bytes long.
 Data: < ^a &#138;           > 10 5E 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028A1D633300, 16 bytes long.
 Data: <&#232;]a &#138;           > E8 5D 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028A1D62BE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000028A1D6325E0, 16 bytes long.
 Data: <&#192;]a &#138;           > C0 5D 61 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028A1D615DC0, 320 bytes long.
 Data: <&#224;%c &#138;   P&#190;b &#138;   > E0 25 63 1D 8A 02 00 00 50 BE 62 1D 8A 02 00 00 
{273} normal block at 0x0000028A1D632950, 16 bytes long.
 Data: <@;c &#138;           > 40 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028A1D632AE0, 16 bytes long.
 Data: < ;c &#138;           > 18 3B 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028A1D62B790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028A1D6330D0, 16 bytes long.
 Data: <&#240;:c &#138;           > F0 3A 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028A1D62BA90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028A1D6331C0, 16 bytes long.
 Data: <8:c &#138;           > 38 3A 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028A1D632F90, 16 bytes long.
 Data: < :c &#138;           > 10 3A 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028A1D632F40, 16 bytes long.
 Data: <&#232;9c &#138;           > E8 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028A1D6326D0, 16 bytes long.
 Data: <&#192;9c &#138;           > C0 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028A1D633120, 16 bytes long.
 Data: < 9c &#138;           > 98 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028A1D633030, 16 bytes long.
 Data: <p9c &#138;           > 70 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028A1D633170, 16 bytes long.
 Data: <&#160;&#211;b &#138;           > A0 D3 62 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028A1D62D3A0, 40 bytes long.
 Data: <p1c &#138;   &#224;ae &#138;   > 70 31 63 1D 8A 02 00 00 E0 61 65 1D 8A 02 00 00 
{259} normal block at 0x0000028A1D632C70, 16 bytes long.
 Data: <P9c &#138;           > 50 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028A1D6333A0, 16 bytes long.
 Data: <(9c &#138;           > 28 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028A1D62B6D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028A1D6328B0, 16 bytes long.
 Data: < 9c &#138;           > 00 39 63 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028A1D633900, 992 bytes long.
 Data: <&#176;(c &#138;   &#208;&#182;b &#138;   > B0 28 63 1D 8A 02 00 00 D0 B6 62 1D 8A 02 00 00 
{91} normal block at 0x0000028A1D62C330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028A1D626B10, 16 bytes long.
 Data: <&#208;&#213;b &#138;           > D0 D5 62 1D 8A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028A1D62D5D0, 40 bytes long.
 Data: < kb &#138;   0&#195;b &#138;   > 10 6B 62 1D 8A 02 00 00 30 C3 62 1D 8A 02 00 00 
{68} normal block at 0x0000028A1D626C50, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 0D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028A1D626840, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 0D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028A1D627330, 16 bytes long.
 Data: <&#248;W &#225;&#246;           > F8 57 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028A1D626F70, 16 bytes long.
 Data: <&#216;W &#225;&#246;           > D8 57 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028A1D626890, 16 bytes long.
 Data: <P  &#225;&#246;           > 50 04 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028A1D6267F0, 16 bytes long.
 Data: <0  &#225;&#246;           > 30 04 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028A1D627150, 16 bytes long.
 Data: <&#224;  &#225;&#246;           > E0 02 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028A1D6270B0, 16 bytes long.
 Data: <   &#225;&#246;           > 10 04 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028A1D6268E0, 16 bytes long.
 Data: <p  &#225;&#246;           > 70 04 0A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028A1D626E30, 16 bytes long.
 Data: < &#192; &#225;&#246;           > 18 C0 08 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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