Task 38672439

Name test_530-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND0107_1
Workunit 31614536
Created 25 Oct 2026, 23:26:09 UTC
Sent 25 Oct 2026, 23:26:12 UTC
Report deadline 30 Oct 2026, 23:26:12 UTC
Received 26 Oct 2026, 1:35:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 56 min 40 sec
CPU time 56 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,332.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.39 MB
Peak swap size 9.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:38:42 (6068): wrapper (7.9.26016): starting
00:38:42 (6068): 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
00:38:43 (6068): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:38:43 (6068): 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:\BOINCdata\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:\BOINCdata\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
01:34:35 (6068): C:/Windows/system32/cmd.exe exited; CPU time 3396.328125
01:34:35 (6068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 37708183 bytes.
Dumping objects ->
{3835229} normal block at 0x0000019EC6A47350, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835218} normal block at 0x0000019EC86E3550, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835207} normal block at 0x0000019EC86E3B50, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x0000019EC86E4690, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x0000019EC86E4630, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x0000019EC6A467F0, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x0000019EC86412A0, 180 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) : {3835140} normal block at 0x0000019EC6A177C0, 8 bytes long.
 Data: <  &#154;&#198;&#158;   > 00 00 9A C6 9E 01 00 00 
{3834543} normal block at 0x0000019EC8641ED0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000019EC6A17EA0, 8 bytes long.
 Data: <P&#170;&#160;&#198;&#158;   > 50 AA A0 C6 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019EC6A221C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019EC6A0D5B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019EC6A23610, 16 bytes long.
 Data: <&#248;C&#162;&#198;&#158;           > F8 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019EC6A237A0, 16 bytes long.
 Data: <&#208;C&#162;&#198;&#158;           > D0 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019EC6A1E810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019EC6A23C50, 16 bytes long.
 Data: <&#168;C&#162;&#198;&#158;           > A8 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EC6A238E0, 16 bytes long.
 Data: < C&#162;&#198;&#158;           > 80 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019EC6A23520, 16 bytes long.
 Data: <XC&#162;&#198;&#158;           > 58 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019EC6A23F20, 16 bytes long.
 Data: <0C&#162;&#198;&#158;           > 30 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019EC6A1C850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019EC6A23B10, 16 bytes long.
 Data: <H&#208;&#161;&#198;&#158;           > 48 D0 A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019EC6A1E390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019EC6A23570, 16 bytes long.
 Data: < &#208;&#161;&#198;&#158;           > 20 D0 A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019EC6A23480, 16 bytes long.
 Data: <&#248;&#207;&#161;&#198;&#158;           > F8 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019EC6A23200, 16 bytes long.
 Data: <&#208;&#207;&#161;&#198;&#158;           > D0 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019EC6A23430, 16 bytes long.
 Data: <&#168;&#207;&#161;&#198;&#158;           > A8 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019EC6A23DE0, 16 bytes long.
 Data: < &#207;&#161;&#198;&#158;           > 80 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EC6A23C00, 16 bytes long.
 Data: <X&#207;&#161;&#198;&#158;           > 58 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019EC6A1E870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019EC6A23E80, 16 bytes long.
 Data: <0&#207;&#161;&#198;&#158;           > 30 CF A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EC6A1CF30, 320 bytes long.
 Data: < >&#162;&#198;&#158;   p&#232;&#161;&#198;&#158;   > 80 3E A2 C6 9E 01 00 00 70 E8 A1 C6 9E 01 00 00 
{269} normal block at 0x0000019EC6A23390, 16 bytes long.
 Data: < C&#162;&#198;&#158;           > 10 43 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019EC6A23750, 16 bytes long.
 Data: <&#232;B&#162;&#198;&#158;           > E8 42 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EC6A1F050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019EC6A23110, 16 bytes long.
 Data: <&#192;B&#162;&#198;&#158;           > C0 42 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019EC6A1E9F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019EC6A235C0, 16 bytes long.
 Data: < B&#162;&#198;&#158;           > 08 42 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019EC6A236B0, 16 bytes long.
 Data: <&#224;A&#162;&#198;&#158;           > E0 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019EC6A234D0, 16 bytes long.
 Data: <&#184;A&#162;&#198;&#158;           > B8 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019EC6A23700, 16 bytes long.
 Data: < A&#162;&#198;&#158;           > 90 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019EC6A23660, 16 bytes long.
 Data: <hA&#162;&#198;&#158;           > 68 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019EC6A233E0, 16 bytes long.
 Data: <@A&#162;&#198;&#158;           > 40 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019EC6A23ED0, 16 bytes long.
 Data: <&#208;&#196;&#161;&#198;&#158;           > D0 C4 A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019EC6A1C4D0, 40 bytes long.
 Data: <&#208;>&#162;&#198;&#158;   &#240;g&#164;&#198;&#158;   > D0 3E A2 C6 9E 01 00 00 F0 67 A4 C6 9E 01 00 00 
{255} normal block at 0x0000019EC6A23E30, 16 bytes long.
 Data: < A&#162;&#198;&#158;           > 20 41 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019EC6A24060, 16 bytes long.
 Data: <&#248;@&#162;&#198;&#158;           > F8 40 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019EC6A1E330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019EC6A23FC0, 16 bytes long.
 Data: <&#208;@&#162;&#198;&#158;           > D0 40 A2 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019EC6A240D0, 992 bytes long.
 Data: <&#192;?&#162;&#198;&#158;   0&#227;&#161;&#198;&#158;   > C0 3F A2 C6 9E 01 00 00 30 E3 A1 C6 9E 01 00 00 
{87} normal block at 0x0000019EC6A1ECF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019EC6A17EF0, 16 bytes long.
 Data: < &#195;&#161;&#198;&#158;           > 80 C3 A1 C6 9E 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019EC6A1C380, 40 bytes long.
 Data: <&#240;~&#161;&#198;&#158;   &#240;&#236;&#161;&#198;&#158;   > F0 7E A1 C6 9E 01 00 00 F0 EC A1 C6 9E 01 00 00 
{64} normal block at 0x0000019EC6A17450, 16 bytes long.
 Data: < &#234;#&#135;&#247;           > 80 EA 23 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019EC6A17310, 16 bytes long.
 Data: <@&#233;#&#135;&#247;           > 40 E9 23 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019EC6A17FE0, 16 bytes long.
 Data: <&#248;W &#135;&#247;           > F8 57 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019EC6A18080, 16 bytes long.
 Data: <&#216;W &#135;&#247;           > D8 57 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019EC6A17F90, 16 bytes long.
 Data: <P  &#135;&#247;           > 50 04 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019EC6A17B80, 16 bytes long.
 Data: <0  &#135;&#247;           > 30 04 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019EC6A172C0, 16 bytes long.
 Data: <&#224;  &#135;&#247;           > E0 02 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019EC6A17E50, 16 bytes long.
 Data: <   &#135;&#247;           > 10 04 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019EC6A174F0, 16 bytes long.
 Data: <p  &#135;&#247;           > 70 04 20 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019EC6A17AE0, 16 bytes long.
 Data: < &#192; &#135;&#247;           > 18 C0 1E 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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