Task 38681455

Name test_145-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7472_0
Workunit 31623120
Created 27 Oct 2026, 4:02:40 UTC
Sent 27 Oct 2026, 4:02:49 UTC
Report deadline 1 Nov 2026, 4:02:49 UTC
Received 27 Oct 2026, 8:24:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 44 min 57 sec
CPU time 1 hours 29 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.38 MB
Peak swap size 2.22 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:40:59 (7640): wrapper (7.9.26016): starting
00:40:59 (7640): 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
00:41:02 (7640): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:02 (7640): 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\7\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\7\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
02:23:39 (7640): C:/Windows/system32/cmd.exe exited; CPU time 5390.265625
02:23:39 (7640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 68372707 bytes.
Dumping objects ->
{3835279} normal block at 0x0000029BF41F13A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000029BF41F1330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000029BF41F0E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000029BF41F0B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000029BF41F0990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000029BF436C000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000029BF2852C20, 235 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) : {3835190} normal block at 0x0000029BF2846620, 8 bytes long.
 Data: <   &#244;&#155;   > 00 00 20 F4 9B 02 00 00 
{3834573} normal block at 0x0000029BF28522A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000029BF2846FD0, 8 bytes long.
 Data: <&#176;lE&#244;&#155;   > B0 6C 45 F4 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000029BF2850210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029BF284C570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000029BF28512A0, 16 bytes long.
 Data: <X8&#133;&#242;&#155;           > 58 38 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029BF28512F0, 16 bytes long.
 Data: <08&#133;&#242;&#155;           > 30 38 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029BF284D650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000029BF2851840, 16 bytes long.
 Data: < 8&#133;&#242;&#155;           > 08 38 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029BF2851480, 16 bytes long.
 Data: <&#224;7&#133;&#242;&#155;           > E0 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029BF2851DE0, 16 bytes long.
 Data: <&#184;7&#133;&#242;&#155;           > B8 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029BF2851D40, 16 bytes long.
 Data: < 7&#133;&#242;&#155;           > 90 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029BF284B3A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000029BF2851BB0, 16 bytes long.
 Data: <&#168;&#180;&#131;&#242;&#155;           > A8 B4 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029BF284D5F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000029BF2851700, 16 bytes long.
 Data: < &#180;&#131;&#242;&#155;           > 80 B4 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029BF28516B0, 16 bytes long.
 Data: <X&#180;&#131;&#242;&#155;           > 58 B4 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029BF2851430, 16 bytes long.
 Data: <0&#180;&#131;&#242;&#155;           > 30 B4 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029BF2851C50, 16 bytes long.
 Data: < &#180;&#131;&#242;&#155;           > 08 B4 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029BF28520B0, 16 bytes long.
 Data: <&#224;&#179;&#131;&#242;&#155;           > E0 B3 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029BF28519D0, 16 bytes long.
 Data: <&#184;&#179;&#131;&#242;&#155;           > B8 B3 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029BF284D290, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000029BF28518E0, 16 bytes long.
 Data: < &#179;&#131;&#242;&#155;           > 90 B3 83 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029BF283B390, 320 bytes long.
 Data: <&#224; &#133;&#242;&#155;    &#210;&#132;&#242;&#155;   > E0 18 85 F2 9B 02 00 00 90 D2 84 F2 9B 02 00 00 
{268} normal block at 0x0000029BF2851250, 16 bytes long.
 Data: <p7&#133;&#242;&#155;           > 70 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029BF2851A70, 16 bytes long.
 Data: <H7&#133;&#242;&#155;           > 48 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029BF284CB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000029BF2852060, 16 bytes long.
 Data: < 7&#133;&#242;&#155;           > 20 37 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029BF284D590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000029BF2851CF0, 16 bytes long.
 Data: <h6&#133;&#242;&#155;           > 68 36 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029BF28517F0, 16 bytes long.
 Data: <@6&#133;&#242;&#155;           > 40 36 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029BF28513E0, 16 bytes long.
 Data: < 6&#133;&#242;&#155;           > 18 36 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029BF2851660, 16 bytes long.
 Data: <&#240;5&#133;&#242;&#155;           > F0 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029BF28517A0, 16 bytes long.
 Data: <&#200;5&#133;&#242;&#155;           > C8 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029BF2851CA0, 16 bytes long.
 Data: <&#160;5&#133;&#242;&#155;           > A0 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029BF2851750, 16 bytes long.
 Data: <p&#184;&#132;&#242;&#155;           > 70 B8 84 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029BF284B870, 40 bytes long.
 Data: <P &#133;&#242;&#155;    &#192;6&#244;&#155;   > 50 17 85 F2 9B 02 00 00 00 C0 36 F4 9B 02 00 00 
{254} normal block at 0x0000029BF2851340, 16 bytes long.
 Data: < 5&#133;&#242;&#155;           > 80 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029BF2851B10, 16 bytes long.
 Data: <X5&#133;&#242;&#155;           > 58 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029BF284D0B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000029BF2851D90, 16 bytes long.
 Data: <05&#133;&#242;&#155;           > 30 35 85 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029BF2853530, 992 bytes long.
 Data: <  &#133;&#242;&#155;   &#176;&#208;&#132;&#242;&#155;   > 90 1D 85 F2 9B 02 00 00 B0 D0 84 F2 9B 02 00 00 
{86} normal block at 0x0000029BF284CDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000029BF2846B20, 16 bytes long.
 Data: <`&#181;&#132;&#242;&#155;           > 60 B5 84 F2 9B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029BF284B560, 40 bytes long.
 Data: < k&#132;&#242;&#155;   &#176;&#205;&#132;&#242;&#155;   > 20 6B 84 F2 9B 02 00 00 B0 CD 84 F2 9B 02 00 00 
{63} normal block at 0x0000029BF2846850, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029BF2846940, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029BF2846E40, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029BF2846AD0, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029BF2846EE0, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029BF2847020, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029BF28465D0, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029BF2846530, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029BF2846F30, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029BF2846990, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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