Task 38686284

Name test_798-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND8848_0
Workunit 31627720
Created 28 Oct 2026, 1:41:45 UTC
Sent 28 Oct 2026, 1:41:53 UTC
Report deadline 2 Nov 2026, 1:41:53 UTC
Received 28 Oct 2026, 2:19:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 36 min 13 sec
CPU time 33 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.94 MB
Peak swap size 6.75 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:44:05 (19568): wrapper (7.9.26016): starting
18:44:05 (19568): 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
18:44:07 (19568): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:44:07 (19568): 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:\ProgramData\BOINC\slots\17\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:\ProgramData\BOINC\slots\17\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
19:18:38 (19568): C:/Windows/system32/cmd.exe exited; CPU time 2034.171875
19:18:38 (19568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 41480131 bytes.
Dumping objects ->
{3835207} normal block at 0x000002D4D54614F0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000002D4D5460920, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002D4D5460840, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000002D4D5460DF0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000002D4D5461480, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000002D4D550BF80, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000002D4D3A77140, 8 bytes long.
 Data: <  &#159;&#211;&#212;   > 00 00 9F D3 D4 02 00 00 
{3833955} normal block at 0x000002D4D3A76E70, 8 bytes long.
 Data: <&#240;Fb&#213;&#212;   > F0 46 62 D5 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D4D3A804E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D4D3A6BB70, 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 0x000002D4D3A81DE0, 16 bytes long.
 Data: < <&#168;&#211;&#212;           > 18 3C A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D4D3A82290, 16 bytes long.
 Data: <&#240;;&#168;&#211;&#212;           > F0 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D4D3A7CFD0, 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 0x000002D4D3A82240, 16 bytes long.
 Data: <&#200;;&#168;&#211;&#212;           > C8 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D4D3A82470, 16 bytes long.
 Data: <&#160;;&#168;&#211;&#212;           > A0 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D4D3A81D90, 16 bytes long.
 Data: <x;&#168;&#211;&#212;           > 78 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D4D3A81750, 16 bytes long.
 Data: <P;&#168;&#211;&#212;           > 50 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D4D3A7B660, 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 0x000002D4D3A81C00, 16 bytes long.
 Data: <&#184; &#168;&#211;&#212;           > B8 13 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D4D3A7D690, 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 0x000002D4D3A819D0, 16 bytes long.
 Data: <  &#168;&#211;&#212;           > 90 13 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D4D3A821F0, 16 bytes long.
 Data: <h &#168;&#211;&#212;           > 68 13 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D4D3A81980, 16 bytes long.
 Data: <@ &#168;&#211;&#212;           > 40 13 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D4D3A81AC0, 16 bytes long.
 Data: <  &#168;&#211;&#212;           > 18 13 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D4D3A81B10, 16 bytes long.
 Data: <&#240; &#168;&#211;&#212;           > F0 12 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D4D3A81E80, 16 bytes long.
 Data: <&#200; &#168;&#211;&#212;           > C8 12 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D4D3A7D9F0, 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 0x000002D4D3A817F0, 16 bytes long.
 Data: <&#160; &#168;&#211;&#212;           > A0 12 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D4D3A812A0, 320 bytes long.
 Data: <&#240; &#168;&#211;&#212;   &#240;&#217;&#167;&#211;&#212;   > F0 17 A8 D3 D4 02 00 00 F0 D9 A7 D3 D4 02 00 00 
{273} normal block at 0x000002D4D3A821A0, 16 bytes long.
 Data: <0;&#168;&#211;&#212;           > 30 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D4D3A81930, 16 bytes long.
 Data: < ;&#168;&#211;&#212;           > 08 3B A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D4D3A7D3F0, 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 0x000002D4D3A81C50, 16 bytes long.
 Data: <&#224;:&#168;&#211;&#212;           > E0 3A A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D4D3A7CF70, 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 0x000002D4D3A818E0, 16 bytes long.
 Data: <(:&#168;&#211;&#212;           > 28 3A A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D4D3A82380, 16 bytes long.
 Data: < :&#168;&#211;&#212;           > 00 3A A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D4D3A82330, 16 bytes long.
 Data: <&#216;9&#168;&#211;&#212;           > D8 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D4D3A81700, 16 bytes long.
 Data: <&#176;9&#168;&#211;&#212;           > B0 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D4D3A82420, 16 bytes long.
 Data: < 9&#168;&#211;&#212;           > 88 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D4D3A82060, 16 bytes long.
 Data: <`9&#168;&#211;&#212;           > 60 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D4D3A81A20, 16 bytes long.
 Data: <@&#183;&#167;&#211;&#212;           > 40 B7 A7 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D4D3A7B740, 40 bytes long.
 Data: <  &#168;&#211;&#212;    &#191;P&#213;&#212;   > 20 1A A8 D3 D4 02 00 00 80 BF 50 D5 D4 02 00 00 
{259} normal block at 0x000002D4D3A82010, 16 bytes long.
 Data: <@9&#168;&#211;&#212;           > 40 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D4D3A81FC0, 16 bytes long.
 Data: < 9&#168;&#211;&#212;           > 18 39 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D4D3A7D7B0, 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 0x000002D4D3A81D40, 16 bytes long.
 Data: <&#240;8&#168;&#211;&#212;           > F0 38 A8 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D4D3A838F0, 992 bytes long.
 Data: <@ &#168;&#211;&#212;   &#176;&#215;&#167;&#211;&#212;   > 40 1D A8 D3 D4 02 00 00 B0 D7 A7 D3 D4 02 00 00 
{91} normal block at 0x000002D4D3A7CCD0, 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 0x000002D4D3A76A60, 16 bytes long.
 Data: < &#185;&#167;&#211;&#212;           > 00 B9 A7 D3 D4 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002D4D3A7B900, 40 bytes long.
 Data: <`j&#167;&#211;&#212;   &#208;&#204;&#167;&#211;&#212;   > 60 6A A7 D3 D4 02 00 00 D0 CC A7 D3 D4 02 00 00 
{68} normal block at 0x000002D4D3A76AB0, 16 bytes long.
 Data: < &#234;&#222;y&#246;           > 80 EA DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D4D3A76FB0, 16 bytes long.
 Data: <@&#233;&#222;y&#246;           > 40 E9 DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D4D3A77050, 16 bytes long.
 Data: <&#248;W&#219;y&#246;           > F8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D4D3A767E0, 16 bytes long.
 Data: <&#216;W&#219;y&#246;           > D8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D4D3A77320, 16 bytes long.
 Data: <P &#219;y&#246;           > 50 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D4D3A77280, 16 bytes long.
 Data: <0 &#219;y&#246;           > 30 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D4D3A770A0, 16 bytes long.
 Data: <&#224; &#219;y&#246;           > E0 02 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D4D3A76920, 16 bytes long.
 Data: <  &#219;y&#246;           > 10 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D4D3A768D0, 16 bytes long.
 Data: <p &#219;y&#246;           > 70 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D4D3A774B0, 16 bytes long.
 Data: < &#192;&#217;y&#246;           > 18 C0 D9 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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