Task 38668265

Name test_2-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND3047_0
Workunit 31610810
Created 25 Oct 2026, 11:15:29 UTC
Sent 25 Oct 2026, 11:15:37 UTC
Report deadline 30 Oct 2026, 11:15:37 UTC
Received 25 Oct 2026, 11:45:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 29 min
CPU time 27 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,410.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.95 MB
Peak swap size 5.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:16:49 (16320): wrapper (7.9.26016): starting
12:16:49 (16320): 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
12:16:50 (16320): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:16:50 (16320): 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\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 'C:\ProgramData\BOINC\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
12:44:46 (16320): C:/Windows/system32/cmd.exe exited; CPU time 1659.968750
12:44:46 (16320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 24662693 bytes.
Dumping objects ->
{3835240} normal block at 0x0000020F7B5B57D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000020F7B5B5450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000020F7B5B53E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000020F7B5B5370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000020F7B5B5300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000020F7D249340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000020F7D25F7C0, 102 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) : {3835151} normal block at 0x0000020F7B5ADCB0, 8 bytes long.
 Data: <  W{    > 00 00 57 7B 0F 02 00 00 
{3834545} normal block at 0x0000020F7D25F710, 102 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 0x0000020F7B5AD940, 8 bytes long.
 Data: <&#176;&#189;]{    > B0 BD 5D 7B 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020F7B5B2460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020F7B5A6EB0, 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 0x0000020F7B5B6C60, 16 bytes long.
 Data: <&#200;r[{            > C8 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020F7B5B6990, 16 bytes long.
 Data: <&#160;r[{            > A0 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F7B5B0450, 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 0x0000020F7B5B6C10, 16 bytes long.
 Data: <xr[{            > 78 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F7B5B6F30, 16 bytes long.
 Data: <Pr[{            > 50 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F7B5B6210, 16 bytes long.
 Data: <(r[{            > 28 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F7B5B6940, 16 bytes long.
 Data: < r[{            > 00 72 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F7B5B55A0, 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 0x0000020F7B5B6B20, 16 bytes long.
 Data: < &#151;Z{            > 98 97 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F7B5AF790, 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 0x0000020F7B5B6800, 16 bytes long.
 Data: <p&#151;Z{            > 70 97 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F7B5B6E90, 16 bytes long.
 Data: <H&#151;Z{            > 48 97 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F7B5B6080, 16 bytes long.
 Data: < &#151;Z{            > 20 97 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F7B5B6E40, 16 bytes long.
 Data: <&#248;&#150;Z{            > F8 96 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F7B5B6DF0, 16 bytes long.
 Data: <&#208;&#150;Z{            > D0 96 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F7B5B5FE0, 16 bytes long.
 Data: <&#168;&#150;Z{            > A8 96 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F7B5B0690, 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 0x0000020F7B5B6620, 16 bytes long.
 Data: < &#150;Z{            > 80 96 5A 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F7B5A9680, 320 bytes long.
 Data: < f[{      [{    > 20 66 5B 7B 0F 02 00 00 90 06 5B 7B 0F 02 00 00 
{276} normal block at 0x0000020F7B5B6030, 16 bytes long.
 Data: <&#224;q[{            > E0 71 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F7B5B6710, 16 bytes long.
 Data: <&#184;q[{            > B8 71 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F7B5AF7F0, 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 0x0000020F7B5B6DA0, 16 bytes long.
 Data: < q[{            > 90 71 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F7B5AFE50, 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 0x0000020F7B5B6D00, 16 bytes long.
 Data: <&#216;p[{            > D8 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F7B5B6AD0, 16 bytes long.
 Data: <&#176;p[{            > B0 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F7B5B6350, 16 bytes long.
 Data: < p[{            > 88 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F7B5B6D50, 16 bytes long.
 Data: <`p[{            > 60 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F7B5B68F0, 16 bytes long.
 Data: <8p[{            > 38 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F7B5B67B0, 16 bytes long.
 Data: < p[{            > 10 70 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F7B5B6BC0, 16 bytes long.
 Data: <@X[{            > 40 58 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F7B5B5840, 40 bytes long.
 Data: <&#192;k[{    @&#147;$}    > C0 6B 5B 7B 0F 02 00 00 40 93 24 7D 0F 02 00 00 
{262} normal block at 0x0000020F7B5B6CB0, 16 bytes long.
 Data: <&#240;o[{            > F0 6F 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F7B5B6A30, 16 bytes long.
 Data: <&#200;o[{            > C8 6F 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F7B5AFD30, 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 0x0000020F7B5B6760, 16 bytes long.
 Data: <&#160;o[{            > A0 6F 5B 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F7B5B6FA0, 992 bytes long.
 Data: <`g[{    0&#253;Z{    > 60 67 5B 7B 0F 02 00 00 30 FD 5A 7B 0F 02 00 00 
{94} normal block at 0x0000020F7B5B00F0, 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 0x0000020F7B5AD990, 16 bytes long.
 Data: < &#222;Y{            > 90 DE 59 7B 0F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020F7B59DE90, 40 bytes long.
 Data: < &#217;Z{    &#240; [{    > 90 D9 5A 7B 0F 02 00 00 F0 00 5B 7B 0F 02 00 00 
{71} normal block at 0x0000020F7B5AE6B0, 16 bytes long.
 Data: < &#234;7G&#246;           > 80 EA 37 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020F7B5AE7A0, 16 bytes long.
 Data: <@&#233;7G&#246;           > 40 E9 37 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020F7B5ADB70, 16 bytes long.
 Data: <&#248;W4G&#246;           > F8 57 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F7B5AE7F0, 16 bytes long.
 Data: <&#216;W4G&#246;           > D8 57 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F7B5AE610, 16 bytes long.
 Data: <P 4G&#246;           > 50 04 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F7B5AD8F0, 16 bytes long.
 Data: <0 4G&#246;           > 30 04 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F7B5AE5C0, 16 bytes long.
 Data: <&#224; 4G&#246;           > E0 02 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F7B5ADFD0, 16 bytes long.
 Data: <  4G&#246;           > 10 04 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F7B5AE700, 16 bytes long.
 Data: <p 4G&#246;           > 70 04 34 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F7B5ADD00, 16 bytes long.
 Data: < &#192;2G&#246;           > 18 C0 32 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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