Task 38682750

Name test_593-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND4883_0
Workunit 31624345
Created 27 Oct 2026, 8:56:41 UTC
Sent 27 Oct 2026, 8:56:45 UTC
Report deadline 1 Nov 2026, 8:56:45 UTC
Received 27 Oct 2026, 10:23:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 478420
Run time 1 hours 2 min 32 sec
CPU time 57 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,571.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.85 MB
Peak swap size 2.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:23:10 (11740): wrapper (7.9.26016): starting
11:23:10 (11740): 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
11:23:12 (11740): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:13 (11740): 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\8\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\8\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
12:23:14 (11740): C:/Windows/system32/cmd.exe exited; CPU time 3430.375000
12:23:14 (11740): 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: 56366089 bytes.
Dumping objects ->
{3835257} normal block at 0x00000222E9790990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000222E9791480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000222E9791640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x00000222E9790F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000222E9791170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x00000222E9885430, 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) : {3835169} normal block at 0x00000222E7CC72E0, 8 bytes long.
 Data: <  b&#233;"   > 00 00 62 E9 22 02 00 00 
{3833951} normal block at 0x00000222E7CC78D0, 8 bytes long.
 Data: <&#176;&#233;&#218;&#231;"   > B0 E9 DA E7 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000222E7CD1B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000222E7CB6740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000222E7CD3900, 16 bytes long.
 Data: < A&#205;&#231;"           > 88 41 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222E7CD3590, 16 bytes long.
 Data: <`A&#205;&#231;"           > 60 41 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222E7CCBC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000222E7CD2B90, 16 bytes long.
 Data: <8A&#205;&#231;"           > 38 41 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222E7CD2EB0, 16 bytes long.
 Data: < A&#205;&#231;"           > 10 41 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222E7CD3270, 16 bytes long.
 Data: <&#232;@&#205;&#231;"           > E8 40 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222E7CD3770, 16 bytes long.
 Data: <&#192;@&#205;&#231;"           > C0 40 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000222E7CCD7C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000222E7CD32C0, 16 bytes long.
 Data: < &#210;&#204;&#231;"           > 88 D2 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222E7CCBFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000222E7CD2B40, 16 bytes long.
 Data: <`&#210;&#204;&#231;"           > 60 D2 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222E7CD3720, 16 bytes long.
 Data: <8&#210;&#204;&#231;"           > 38 D2 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222E7CD34A0, 16 bytes long.
 Data: < &#210;&#204;&#231;"           > 10 D2 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222E7CD2CD0, 16 bytes long.
 Data: <&#232;&#209;&#204;&#231;"           > E8 D1 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222E7CD34F0, 16 bytes long.
 Data: <&#192;&#209;&#204;&#231;"           > C0 D1 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222E7CD3860, 16 bytes long.
 Data: < &#209;&#204;&#231;"           > 98 D1 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222E7CCBF70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000222E7CD3090, 16 bytes long.
 Data: <p&#209;&#204;&#231;"           > 70 D1 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000222E7CCD170, 320 bytes long.
 Data: < 0&#205;&#231;"   p&#191;&#204;&#231;"   > 90 30 CD E7 22 02 00 00 70 BF CC E7 22 02 00 00 
{271} normal block at 0x00000222E7CD2AF0, 16 bytes long.
 Data: <&#160;@&#205;&#231;"           > A0 40 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222E7CD3310, 16 bytes long.
 Data: <x@&#205;&#231;"           > 78 40 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222E7CCC3F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000222E7CD2F50, 16 bytes long.
 Data: <P@&#205;&#231;"           > 50 40 CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222E7CCBA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000222E7CD3540, 16 bytes long.
 Data: < ?&#205;&#231;"           > 98 3F CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222E7CD3810, 16 bytes long.
 Data: <p?&#205;&#231;"           > 70 3F CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222E7CD2C80, 16 bytes long.
 Data: <H?&#205;&#231;"           > 48 3F CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222E7CD3450, 16 bytes long.
 Data: < ?&#205;&#231;"           > 20 3F CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222E7CD3680, 16 bytes long.
 Data: <&#248;>&#205;&#231;"           > F8 3E CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222E7CD2AA0, 16 bytes long.
 Data: <&#208;>&#205;&#231;"           > D0 3E CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222E7CD3630, 16 bytes long.
 Data: < &#217;&#204;&#231;"           > 10 D9 CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222E7CCD910, 40 bytes long.
 Data: <06&#205;&#231;"   0T &#233;"   > 30 36 CD E7 22 02 00 00 30 54 88 E9 22 02 00 00 
{257} normal block at 0x00000222E7CD33B0, 16 bytes long.
 Data: <&#176;>&#205;&#231;"           > B0 3E CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000222E7CD3130, 16 bytes long.
 Data: < >&#205;&#231;"           > 88 3E CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000222E7CCBBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000222E7CD38B0, 16 bytes long.
 Data: <`>&#205;&#231;"           > 60 3E CD E7 22 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000222E7CD3E60, 992 bytes long.
 Data: <&#176;8&#205;&#231;"   &#176;&#187;&#204;&#231;"   > B0 38 CD E7 22 02 00 00 B0 BB CC E7 22 02 00 00 
{89} normal block at 0x00000222E7CCB9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000222E7CC7560, 16 bytes long.
 Data: <@&#219;&#204;&#231;"           > 40 DB CC E7 22 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000222E7CCDB40, 40 bytes long.
 Data: <`u&#204;&#231;"   &#208;&#185;&#204;&#231;"   > 60 75 CC E7 22 02 00 00 D0 B9 CC E7 22 02 00 00 
{66} normal block at 0x00000222E7CC70B0, 16 bytes long.
 Data: < &#234;(h&#247;           > 80 EA 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222E7CC6E80, 16 bytes long.
 Data: <@&#233;(h&#247;           > 40 E9 28 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222E7CC7790, 16 bytes long.
 Data: <&#248;W%h&#247;           > F8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222E7CC7600, 16 bytes long.
 Data: <&#216;W%h&#247;           > D8 57 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222E7CC7010, 16 bytes long.
 Data: <P %h&#247;           > 50 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222E7CC6FC0, 16 bytes long.
 Data: <0 %h&#247;           > 30 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222E7CC7060, 16 bytes long.
 Data: <&#224; %h&#247;           > E0 02 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000222E7CC7470, 16 bytes long.
 Data: <  %h&#247;           > 10 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000222E7CC7510, 16 bytes long.
 Data: <p %h&#247;           > 70 04 25 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000222E7CC6BB0, 16 bytes long.
 Data: < &#192;#h&#247;           > 18 C0 23 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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