Task 38699957

Name test_771-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND7870_0
Workunit 31640300
Created 6 Nov 2026, 9:56:07 UTC
Sent 6 Nov 2026, 9:56:13 UTC
Report deadline 11 Nov 2026, 9:56:13 UTC
Received 6 Nov 2026, 14:29:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 20 min 25 sec
CPU time 1 hours 13 min 37 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 658.72 MB
Peak swap size 2.32 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:11:38 (5100): wrapper (7.9.26016): starting
14:11:38 (5100): 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
14:11:40 (5100): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:11:40 (5100): 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
15:28:55 (5100): C:/Windows/system32/cmd.exe exited; CPU time 4417.546875
15:28:55 (5100): 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: 52972709 bytes.
Dumping objects ->
{3835177} normal block at 0x000001B38E062C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001B38E0633B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001B38C620970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x000001B38C6205F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001B38C6206D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x000001B38E20C280, 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) : {3835089} normal block at 0x000001B38C616FB0, 8 bytes long.
 Data: <  [&#140;&#179;   > 00 00 5B 8C B3 01 00 00 
{3833945} normal block at 0x000001B38C616E70, 8 bytes long.
 Data: <`- &#142;&#179;   > 60 2D 1E 8E B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001B38C620D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B38C60AD90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001B38C6229A0, 16 bytes long.
 Data: <h3b&#140;&#179;           > 68 33 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B38C6225E0, 16 bytes long.
 Data: <@3b&#140;&#179;           > 40 33 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B38C61C5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001B38C6221D0, 16 bytes long.
 Data: < 3b&#140;&#179;           > 18 33 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B38C622180, 16 bytes long.
 Data: <&#240;2b&#140;&#179;           > F0 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B38C621FF0, 16 bytes long.
 Data: <&#200;2b&#140;&#179;           > C8 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B38C622130, 16 bytes long.
 Data: <&#160;2b&#140;&#179;           > A0 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B38C6207B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001B38C6224F0, 16 bytes long.
 Data: <H&#185;`&#140;&#179;           > 48 B9 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B38C61C770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001B38C6224A0, 16 bytes long.
 Data: < &#185;`&#140;&#179;           > 20 B9 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B38C622090, 16 bytes long.
 Data: <&#248;&#184;`&#140;&#179;           > F8 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B38C622630, 16 bytes long.
 Data: <&#208;&#184;`&#140;&#179;           > D0 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B38C622310, 16 bytes long.
 Data: <&#168;&#184;`&#140;&#179;           > A8 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B38C6227C0, 16 bytes long.
 Data: < &#184;`&#140;&#179;           > 80 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B38C622720, 16 bytes long.
 Data: <X&#184;`&#140;&#179;           > 58 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B38C61C8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001B38C6228B0, 16 bytes long.
 Data: <0&#184;`&#140;&#179;           > 30 B8 60 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B38C60B830, 320 bytes long.
 Data: <&#176;(b&#140;&#179;   &#240;&#200;a&#140;&#179;   > B0 28 62 8C B3 01 00 00 F0 C8 61 8C B3 01 00 00 
{268} normal block at 0x000001B38C621CD0, 16 bytes long.
 Data: < 2b&#140;&#179;           > 80 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B38C622450, 16 bytes long.
 Data: <X2b&#140;&#179;           > 58 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B38C61CE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001B38C622B30, 16 bytes long.
 Data: <02b&#140;&#179;           > 30 32 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B38C61CD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001B38C622360, 16 bytes long.
 Data: <x1b&#140;&#179;           > 78 31 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B38C622BD0, 16 bytes long.
 Data: <P1b&#140;&#179;           > 50 31 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B38C622400, 16 bytes long.
 Data: <(1b&#140;&#179;           > 28 31 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B38C6220E0, 16 bytes long.
 Data: < 1b&#140;&#179;           > 00 31 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B38C622540, 16 bytes long.
 Data: <&#216;0b&#140;&#179;           > D8 30 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B38C621DC0, 16 bytes long.
 Data: <&#176;0b&#140;&#179;           > B0 30 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B38C622040, 16 bytes long.
 Data: <&#224;	b&#140;&#179;           > E0 09 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B38C6209E0, 40 bytes long.
 Data: <@ b&#140;&#179;    &#194; &#142;&#179;   > 40 20 62 8C B3 01 00 00 80 C2 20 8E B3 01 00 00 
{254} normal block at 0x000001B38C6222C0, 16 bytes long.
 Data: < 0b&#140;&#179;           > 90 30 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B38C621E10, 16 bytes long.
 Data: <h0b&#140;&#179;           > 68 30 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B38C61C470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001B38C622860, 16 bytes long.
 Data: <@0b&#140;&#179;           > 40 30 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B38C623040, 992 bytes long.
 Data: <`(b&#140;&#179;   p&#196;a&#140;&#179;   > 60 28 62 8C B3 01 00 00 70 C4 61 8C B3 01 00 00 
{86} normal block at 0x000001B38C61CCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001B38C616510, 16 bytes long.
 Data: <0 b&#140;&#179;           > 30 04 62 8C B3 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001B38C620430, 40 bytes long.
 Data: < ea&#140;&#179;   &#176;&#204;a&#140;&#179;   > 10 65 61 8C B3 01 00 00 B0 CC 61 8C B3 01 00 00 
{63} normal block at 0x000001B38C616880, 16 bytes long.
 Data: < &#234;&#214;.&#247;           > 80 EA D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B38C616C90, 16 bytes long.
 Data: <@&#233;&#214;.&#247;           > 40 E9 D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B38C616A60, 16 bytes long.
 Data: <&#248;W&#211;.&#247;           > F8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B38C616420, 16 bytes long.
 Data: <&#216;W&#211;.&#247;           > D8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B38C6169C0, 16 bytes long.
 Data: <P &#211;.&#247;           > 50 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B38C6161F0, 16 bytes long.
 Data: <0 &#211;.&#247;           > 30 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B38C6166A0, 16 bytes long.
 Data: <&#224; &#211;.&#247;           > E0 02 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B38C616560, 16 bytes long.
 Data: <  &#211;.&#247;           > 10 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B38C616970, 16 bytes long.
 Data: <p &#211;.&#247;           > 70 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B38C616600, 16 bytes long.
 Data: < &#192;&#209;.&#247;           > 18 C0 D1 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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