Task 38662060

Name test_1820-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5681_1
Workunit 31603505
Created 24 Oct 2026, 17:11:57 UTC
Sent 24 Oct 2026, 17:30:27 UTC
Report deadline 29 Oct 2026, 17:30:27 UTC
Received 24 Oct 2026, 21:55:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634205
Run time 1 hours 5 min 52 sec
CPU time 1 hours 4 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.13 MB
Peak swap size 12.93 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
04:33:54 (25124): wrapper (7.9.26016): starting
04:33:54 (25124): 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
04:33:56 (25124): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:33:56 (25124): 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\3\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\3\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
05:37:54 (25124): C:/Windows/system32/cmd.exe exited; CPU time 3852.093750
05:37:54 (25124): 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: 78207211 bytes.
Dumping objects ->
{3835521} normal block at 0x000002AE2E7DCB00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000002AE2E7DC550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000002AE2E7DC630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000002AE2E7DC940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000002AE2E7DCA90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000002AE30577F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000002AE2E7B1120, 8 bytes long.
 Data: <  r.&#174;   > 00 00 72 2E AE 02 00 00 
{3833971} normal block at 0x000002AE2E7B1A30, 8 bytes long.
 Data: <&#160;&#233; .&#174;   > A0 E9 88 2E AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002AE2E7A6380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002AE2E7A70C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002AE2E7B9F30, 16 bytes long.
 Data: <hD{.&#174;           > 68 44 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002AE2E7B9620, 16 bytes long.
 Data: <@D{.&#174;           > 40 44 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AE2E7B5530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002AE2E7B98A0, 16 bytes long.
 Data: < D{.&#174;           > 18 44 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AE2E7B95D0, 16 bytes long.
 Data: <&#240;C{.&#174;           > F0 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AE2E7B9B70, 16 bytes long.
 Data: <&#200;C{.&#174;           > C8 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AE2E7B93F0, 16 bytes long.
 Data: <&#160;C{.&#174;           > A0 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AE2E7B3190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002AE2E7B9800, 16 bytes long.
 Data: < 2z.&#174;           > 08 32 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AE2E7B4870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002AE2E7B9760, 16 bytes long.
 Data: <&#224;1z.&#174;           > E0 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AE2E7B99E0, 16 bytes long.
 Data: <&#184;1z.&#174;           > B8 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AE2E7BA020, 16 bytes long.
 Data: < 1z.&#174;           > 90 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AE2E7B91C0, 16 bytes long.
 Data: <h1z.&#174;           > 68 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AE2E7B9D50, 16 bytes long.
 Data: <@1z.&#174;           > 40 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AE2E7B9BC0, 16 bytes long.
 Data: < 1z.&#174;           > 18 31 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AE2E7B4DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002AE2E7B97B0, 16 bytes long.
 Data: <&#240;0z.&#174;           > F0 30 7A 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AE2E7A30F0, 320 bytes long.
 Data: <&#176;&#151;{.&#174;   &#176;M{.&#174;   > B0 97 7B 2E AE 02 00 00 B0 4D 7B 2E AE 02 00 00 
{281} normal block at 0x000002AE2E7B98F0, 16 bytes long.
 Data: < C{.&#174;           > 80 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AE2E7B9940, 16 bytes long.
 Data: <XC{.&#174;           > 58 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AE2E7B47B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002AE2E7B9120, 16 bytes long.
 Data: <0C{.&#174;           > 30 43 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AE2E7B4810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002AE2E7B9170, 16 bytes long.
 Data: <xB{.&#174;           > 78 42 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AE2E7B9580, 16 bytes long.
 Data: <PB{.&#174;           > 50 42 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AE2E7B9C10, 16 bytes long.
 Data: <(B{.&#174;           > 28 42 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AE2E7B94E0, 16 bytes long.
 Data: < B{.&#174;           > 00 42 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AE2E7B9260, 16 bytes long.
 Data: <&#216;A{.&#174;           > D8 41 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AE2E7B9EE0, 16 bytes long.
 Data: <&#176;A{.&#174;           > B0 41 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AE2E7B90D0, 16 bytes long.
 Data: <@0{.&#174;           > 40 30 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AE2E7B3040, 40 bytes long.
 Data: <&#208; {.&#174;     W0&#174;   > D0 90 7B 2E AE 02 00 00 10 7F 57 30 AE 02 00 00 
{267} normal block at 0x000002AE2E7B9AD0, 16 bytes long.
 Data: < A{.&#174;           > 90 41 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AE2E7B9990, 16 bytes long.
 Data: <hA{.&#174;           > 68 41 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AE2E7B54D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002AE2E7B9FD0, 16 bytes long.
 Data: <@A{.&#174;           > 40 41 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AE2E7B4140, 992 bytes long.
 Data: <&#208;&#159;{.&#174;   &#208;T{.&#174;   > D0 9F 7B 2E AE 02 00 00 D0 54 7B 2E AE 02 00 00 
{99} normal block at 0x000002AE2E7B4F30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002AE2E7B10D0, 16 bytes long.
 Data: < 1{.&#174;           > 20 31 7B 2E AE 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002AE2E7B3120, 40 bytes long.
 Data: <&#208; {.&#174;   0O{.&#174;   > D0 10 7B 2E AE 02 00 00 30 4F 7B 2E AE 02 00 00 
{76} normal block at 0x000002AE2E7B0EA0, 16 bytes long.
 Data: < &#234;s&#183;&#247;           > 80 EA 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002AE2E7B1030, 16 bytes long.
 Data: <@&#233;s&#183;&#247;           > 40 E9 73 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002AE2E7B0EF0, 16 bytes long.
 Data: <&#248;Wp&#183;&#247;           > F8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002AE2E7B1300, 16 bytes long.
 Data: <&#216;Wp&#183;&#247;           > D8 57 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AE2E7B19E0, 16 bytes long.
 Data: <P p&#183;&#247;           > 50 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AE2E7B1260, 16 bytes long.
 Data: <0 p&#183;&#247;           > 30 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AE2E7B0FE0, 16 bytes long.
 Data: <&#224; p&#183;&#247;           > E0 02 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AE2E7B1CB0, 16 bytes long.
 Data: <  p&#183;&#247;           > 10 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AE2E7B1670, 16 bytes long.
 Data: <p p&#183;&#247;           > 70 04 70 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AE2E7B0E50, 16 bytes long.
 Data: < &#192;n&#183;&#247;           > 18 C0 6E B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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