Task 38686657

Name test_438-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND4897_0
Workunit 31628080
Created 28 Oct 2026, 3:44:55 UTC
Sent 28 Oct 2026, 3:44:59 UTC
Report deadline 2 Nov 2026, 3:44:59 UTC
Received 28 Oct 2026, 6:25:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 39 min 54 sec
CPU time 39 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.71 MB
Peak swap size 9.88 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:44:36 (25856): wrapper (7.9.26016): starting
05:44:36 (25856): 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
05:44:37 (25856): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:37 (25856): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
06:23:21 (25856): C:/Windows/system32/cmd.exe exited; CPU time 2375.890625
06:23:21 (25856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 37250897 bytes.
Dumping objects ->
{3835248} normal block at 0x0000025DB99A3390, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835237} normal block at 0x0000025DB99660E0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835226} normal block at 0x0000025DB9966140, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835215} normal block at 0x0000025DB9965F60, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835204} normal block at 0x0000025DB99663E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835173} normal block at 0x0000025DB99A2D70, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835162} normal block at 0x0000025DB7BAA510, 200 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) : {3835159} normal block at 0x0000025DB7BA78D0, 8 bytes long.
 Data: <  &#177;&#183;]   > 00 00 B1 B7 5D 02 00 00 
{3834561} normal block at 0x0000025DB7BA9630, 200 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 0x0000025DB7BA6F70, 8 bytes long.
 Data: < &#171;&#185;&#183;]   > 00 AB B9 B7 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025DB7BB1E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025DB7BA7F60, 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 0x0000025DB7BB3BA0, 16 bytes long.
 Data: <x@&#187;&#183;]           > 78 40 BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025DB7BB3AB0, 16 bytes long.
 Data: <P@&#187;&#183;]           > 50 40 BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025DB7BABFF0, 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 0x0000025DB7BB3650, 16 bytes long.
 Data: <(@&#187;&#183;]           > 28 40 BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025DB7BB3B50, 16 bytes long.
 Data: < @&#187;&#183;]           > 00 40 BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025DB7BB3A60, 16 bytes long.
 Data: <&#216;?&#187;&#183;]           > D8 3F BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025DB7BB3B00, 16 bytes long.
 Data: <&#176;?&#187;&#183;]           > B0 3F BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025DB7BADE00, 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 0x0000025DB7BB3510, 16 bytes long.
 Data: <&#168;&#210;&#186;&#183;]           > A8 D2 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025DB7BABC30, 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 0x0000025DB7BB30B0, 16 bytes long.
 Data: < &#210;&#186;&#183;]           > 80 D2 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025DB7BB3330, 16 bytes long.
 Data: <X&#210;&#186;&#183;]           > 58 D2 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025DB7BB3A10, 16 bytes long.
 Data: <0&#210;&#186;&#183;]           > 30 D2 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025DB7BB3C40, 16 bytes long.
 Data: < &#210;&#186;&#183;]           > 08 D2 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025DB7BB3420, 16 bytes long.
 Data: <&#224;&#209;&#186;&#183;]           > E0 D1 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025DB7BB3920, 16 bytes long.
 Data: <&#184;&#209;&#186;&#183;]           > B8 D1 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025DB7BAC5F0, 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 0x0000025DB7BB38D0, 16 bytes long.
 Data: < &#209;&#186;&#183;]           > 90 D1 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025DB7BAD190, 320 bytes long.
 Data: <&#208;8&#187;&#183;]   &#240;&#197;&#186;&#183;]   > D0 38 BB B7 5D 02 00 00 F0 C5 BA B7 5D 02 00 00 
{276} normal block at 0x0000025DB7BB35B0, 16 bytes long.
 Data: < ?&#187;&#183;]           > 90 3F BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025DB7BB34C0, 16 bytes long.
 Data: <h?&#187;&#183;]           > 68 3F BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025DB7BAC590, 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 0x0000025DB7BB3010, 16 bytes long.
 Data: <@?&#187;&#183;]           > 40 3F BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025DB7BABA50, 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 0x0000025DB7BB33D0, 16 bytes long.
 Data: < >&#187;&#183;]           > 88 3E BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025DB7BB3380, 16 bytes long.
 Data: <`>&#187;&#183;]           > 60 3E BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025DB7BB32E0, 16 bytes long.
 Data: <8>&#187;&#183;]           > 38 3E BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025DB7BB31F0, 16 bytes long.
 Data: < >&#187;&#183;]           > 10 3E BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025DB7BB39C0, 16 bytes long.
 Data: <&#232;=&#187;&#183;]           > E8 3D BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025DB7BB3CE0, 16 bytes long.
 Data: <&#192;=&#187;&#183;]           > C0 3D BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025DB7BB3470, 16 bytes long.
 Data: <&#224;&#215;&#186;&#183;]           > E0 D7 BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025DB7BAD7E0, 40 bytes long.
 Data: <p4&#187;&#183;]   p-&#154;&#185;]   > 70 34 BB B7 5D 02 00 00 70 2D 9A B9 5D 02 00 00 
{262} normal block at 0x0000025DB7BB31A0, 16 bytes long.
 Data: <&#160;=&#187;&#183;]           > A0 3D BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025DB7BB2D90, 16 bytes long.
 Data: <x=&#187;&#183;]           > 78 3D BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025DB7BABB70, 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 0x0000025DB7BB3560, 16 bytes long.
 Data: <P=&#187;&#183;]           > 50 3D BB B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025DB7BB3D50, 992 bytes long.
 Data: <`5&#187;&#183;]   p&#187;&#186;&#183;]   > 60 35 BB B7 5D 02 00 00 70 BB BA B7 5D 02 00 00 
{94} normal block at 0x0000025DB7BABB10, 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 0x0000025DB7BA6FC0, 16 bytes long.
 Data: < &#221;&#186;&#183;]           > 90 DD BA B7 5D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025DB7BADD90, 40 bytes long.
 Data: <&#192;o&#186;&#183;]    &#187;&#186;&#183;]   > C0 6F BA B7 5D 02 00 00 10 BB BA B7 5D 02 00 00 
{71} normal block at 0x0000025DB7BA7880, 16 bytes long.
 Data: < &#234;#c&#247;           > 80 EA 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025DB7BA6F20, 16 bytes long.
 Data: <@&#233;#c&#247;           > 40 E9 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025DB7BA7970, 16 bytes long.
 Data: <&#248;W c&#247;           > F8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025DB7BA6C00, 16 bytes long.
 Data: <&#216;W c&#247;           > D8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025DB7BA7560, 16 bytes long.
 Data: <P  c&#247;           > 50 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025DB7BA7150, 16 bytes long.
 Data: <0  c&#247;           > 30 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025DB7BA6ED0, 16 bytes long.
 Data: <&#224;  c&#247;           > E0 02 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025DB7BA6B60, 16 bytes long.
 Data: <   c&#247;           > 10 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025DB7BA6E80, 16 bytes long.
 Data: <p  c&#247;           > 70 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025DB7BA6D90, 16 bytes long.
 Data: < &#192; c&#247;           > 18 C0 1E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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