Task 38666650

Name test_739-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8207_2
Workunit 31608772
Created 25 Oct 2026, 4:14:44 UTC
Sent 25 Oct 2026, 4:50:33 UTC
Report deadline 30 Oct 2026, 4:50:33 UTC
Received 25 Oct 2026, 14:49:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654724
Run time 9 hours 33 min 28 sec
CPU time 9 hours 24 min 22 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.03 MB
Peak swap size 5.33 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:16:57 (1524): wrapper (7.9.26016): starting
06:16:57 (1524): 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
06:16:59 (1524): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:16:59 (1524): 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\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 'C:\ProgramData\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
15:48:53 (1524): C:/Windows/system32/cmd.exe exited; CPU time 33862.578125
15:48:53 (1524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 500250647 bytes.
Dumping objects ->
{3835265} normal block at 0x000001EC67D48790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001EC67D48AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001EC67D48410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x000001EC67D48A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001EC67D48C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000001EC699DB8F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001EC67D713D0, 140 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) : {3835176} normal block at 0x000001EC67D1A1B0, 8 bytes long.
 Data: <   h&#236;   > 00 00 13 68 EC 01 00 00 
{3834570} normal block at 0x000001EC67D71E60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001EC67D19D00, 8 bytes long.
 Data: < K&#166;i&#236;   > 80 4B A6 69 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EC67D21DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EC67D157A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EC67D25D10, 16 bytes long.
 Data: <&#248;`&#210;g&#236;           > F8 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EC67D25130, 16 bytes long.
 Data: <&#208;`&#210;g&#236;           > D0 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EC67D1E3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EC67D25CC0, 16 bytes long.
 Data: <&#168;`&#210;g&#236;           > A8 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EC67D25BD0, 16 bytes long.
 Data: < `&#210;g&#236;           > 80 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EC67D25C20, 16 bytes long.
 Data: <X`&#210;g&#236;           > 58 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EC67D24FA0, 16 bytes long.
 Data: <0`&#210;g&#236;           > 30 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC67D1FB70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EC67D259A0, 16 bytes long.
 Data: <&#248;&#184;&#208;g&#236;           > F8 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC67D1EB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EC67D25680, 16 bytes long.
 Data: <&#208;&#184;&#208;g&#236;           > D0 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC67D25860, 16 bytes long.
 Data: <&#168;&#184;&#208;g&#236;           > A8 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC67D25310, 16 bytes long.
 Data: < &#184;&#208;g&#236;           > 80 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC67D25810, 16 bytes long.
 Data: <X&#184;&#208;g&#236;           > 58 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC67D25630, 16 bytes long.
 Data: <0&#184;&#208;g&#236;           > 30 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC67D254A0, 16 bytes long.
 Data: < &#184;&#208;g&#236;           > 08 B8 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC67D1E2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EC67D252C0, 16 bytes long.
 Data: <&#224;&#183;&#208;g&#236;           > E0 B7 D0 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC67D0B7E0, 320 bytes long.
 Data: <&#192;R&#210;g&#236;   &#208;&#226;&#209;g&#236;   > C0 52 D2 67 EC 01 00 00 D0 E2 D1 67 EC 01 00 00 
{282} normal block at 0x000001EC67D25270, 16 bytes long.
 Data: < `&#210;g&#236;           > 10 60 D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC67D25D60, 16 bytes long.
 Data: <&#232;_&#210;g&#236;           > E8 5F D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC67D1EA50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EC67D259F0, 16 bytes long.
 Data: <&#192;_&#210;g&#236;           > C0 5F D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC67D1DEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EC67D25540, 16 bytes long.
 Data: < _&#210;g&#236;           > 08 5F D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC67D258B0, 16 bytes long.
 Data: <&#224;^&#210;g&#236;           > E0 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC67D250E0, 16 bytes long.
 Data: <&#184;^&#210;g&#236;           > B8 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC67D24E60, 16 bytes long.
 Data: < ^&#210;g&#236;           > 90 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC67D25950, 16 bytes long.
 Data: <h^&#210;g&#236;           > 68 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC67D24F50, 16 bytes long.
 Data: <@^&#210;g&#236;           > 40 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC67D254F0, 16 bytes long.
 Data: <`&#248;&#209;g&#236;           > 60 F8 D1 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC67D1F860, 40 bytes long.
 Data: <&#240;T&#210;g&#236;   &#240;&#184;&#157;i&#236;   > F0 54 D2 67 EC 01 00 00 F0 B8 9D 69 EC 01 00 00 
{268} normal block at 0x000001EC67D256D0, 16 bytes long.
 Data: < ^&#210;g&#236;           > 20 5E D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC67D25770, 16 bytes long.
 Data: <&#248;]&#210;g&#236;           > F8 5D D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC67D1EAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EC67D251D0, 16 bytes long.
 Data: <&#208;]&#210;g&#236;           > D0 5D D2 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC67D25DD0, 992 bytes long.
 Data: <&#208;Q&#210;g&#236;   &#176;&#234;&#209;g&#236;   > D0 51 D2 67 EC 01 00 00 B0 EA D1 67 EC 01 00 00 
{100} normal block at 0x000001EC67D1E150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EC67D19EE0, 16 bytes long.
 Data: < &#251;&#209;g&#236;           > 00 FB D1 67 EC 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EC67D1FB00, 40 bytes long.
 Data: <&#224;&#158;&#209;g&#236;   P&#225;&#209;g&#236;   > E0 9E D1 67 EC 01 00 00 50 E1 D1 67 EC 01 00 00 
{77} normal block at 0x000001EC67D1AB10, 16 bytes long.
 Data: < &#234;ab&#246;           > 80 EA 61 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EC67D1A020, 16 bytes long.
 Data: <@&#233;ab&#246;           > 40 E9 61 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EC67D1A390, 16 bytes long.
 Data: <&#248;W^b&#246;           > F8 57 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EC67D1AA70, 16 bytes long.
 Data: <&#216;W^b&#246;           > D8 57 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EC67D1AA20, 16 bytes long.
 Data: <P ^b&#246;           > 50 04 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EC67D1AAC0, 16 bytes long.
 Data: <0 ^b&#246;           > 30 04 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EC67D19DF0, 16 bytes long.
 Data: <&#224; ^b&#246;           > E0 02 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EC67D1A430, 16 bytes long.
 Data: <  ^b&#246;           > 10 04 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EC67D1A7A0, 16 bytes long.
 Data: <p ^b&#246;           > 70 04 5E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC67D1ABB0, 16 bytes long.
 Data: < &#192;\b&#246;           > 18 C0 5C 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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