Task 38695077

Name test_995-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND6891_0
Workunit 31635798
Created 31 Oct 2026, 6:11:53 UTC
Sent 31 Oct 2026, 6:12:00 UTC
Report deadline 5 Nov 2026, 6:12:00 UTC
Received 31 Oct 2026, 9:14:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 3 hours 1 min 9 sec
CPU time 2 hours 58 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,130.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.61 MB
Peak swap size 6.69 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:14:25 (31188): wrapper (7.9.26016): starting
00:14:25 (31188): 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
00:14:27 (31188): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:27 (31188): 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: Exiting with failure status due to previous errors
03:13:25 (31188): C:/Windows/system32/cmd.exe exited; CPU time 10682.906250
03:13:25 (31188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 188592992 bytes.
Dumping objects ->
{3835208} normal block at 0x000001CC8908C810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001CC873F4AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001CC873F4A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x000001CC873F4A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001CC873F50A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x000001CC890D7A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835122} normal block at 0x000001CC890EBCA0, 85 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) : {3835119} normal block at 0x000001CC873EF730, 8 bytes long.
 Data: <  :&#135;&#204;   > 00 00 3A 87 CC 01 00 00 
{3834525} normal block at 0x000001CC890EB700, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001CC873EF050, 8 bytes long.
 Data: <&#160;&#233;&#245; &#204;   > A0 E9 F5 88 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CC873F1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC873E6D40, 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 0x000001CC873F5DD0, 16 bytes long.
 Data: < h?&#135;&#204;           > 98 68 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC873F5C90, 16 bytes long.
 Data: <ph?&#135;&#204;           > 70 68 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC873F0620, 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 0x000001CC873F5D80, 16 bytes long.
 Data: <Hh?&#135;&#204;           > 48 68 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC873F6320, 16 bytes long.
 Data: < h?&#135;&#204;           > 20 68 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CC873F5970, 16 bytes long.
 Data: <&#248;g?&#135;&#204;           > F8 67 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CC873F60A0, 16 bytes long.
 Data: <&#208;g?&#135;&#204;           > D0 67 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CC873F4E70, 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 0x000001CC873F6280, 16 bytes long.
 Data: <H&#239;=&#135;&#204;           > 48 EF 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC873F0740, 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 0x000001CC873F60F0, 16 bytes long.
 Data: < &#239;=&#135;&#204;           > 20 EF 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC873F6460, 16 bytes long.
 Data: <&#248;&#238;=&#135;&#204;           > F8 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC873F5BA0, 16 bytes long.
 Data: <&#208;&#238;=&#135;&#204;           > D0 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC873F5EC0, 16 bytes long.
 Data: <&#168;&#238;=&#135;&#204;           > A8 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CC873F55B0, 16 bytes long.
 Data: < &#238;=&#135;&#204;           > 80 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CC873F6230, 16 bytes long.
 Data: <X&#238;=&#135;&#204;           > 58 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC873EFAE0, 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 0x000001CC873F6410, 16 bytes long.
 Data: <0&#238;=&#135;&#204;           > 30 EE 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC873DEE30, 320 bytes long.
 Data: < d?&#135;&#204;   &#224;&#250;>&#135;&#204;   > 10 64 3F 87 CC 01 00 00 E0 FA 3E 87 CC 01 00 00 
{271} normal block at 0x000001CC873F6050, 16 bytes long.
 Data: <&#176;g?&#135;&#204;           > B0 67 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CC873F5830, 16 bytes long.
 Data: < g?&#135;&#204;           > 88 67 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC873F0440, 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 0x000001CC873F6000, 16 bytes long.
 Data: <`g?&#135;&#204;           > 60 67 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC873F0260, 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 0x000001CC873F5920, 16 bytes long.
 Data: <&#168;f?&#135;&#204;           > A8 66 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC873F58D0, 16 bytes long.
 Data: < f?&#135;&#204;           > 80 66 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CC873F6190, 16 bytes long.
 Data: <Xf?&#135;&#204;           > 58 66 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CC873F5FB0, 16 bytes long.
 Data: <0f?&#135;&#204;           > 30 66 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CC873F5790, 16 bytes long.
 Data: < f?&#135;&#204;           > 08 66 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CC873F5F60, 16 bytes long.
 Data: <&#224;e?&#135;&#204;           > E0 65 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CC873F57E0, 16 bytes long.
 Data: < N?&#135;&#204;           > 00 4E 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CC873F4E00, 40 bytes long.
 Data: <&#224;W?&#135;&#204;    z &#137;&#204;   > E0 57 3F 87 CC 01 00 00 80 7A 0D 89 CC 01 00 00 
{257} normal block at 0x000001CC873F56F0, 16 bytes long.
 Data: <&#192;e?&#135;&#204;           > C0 65 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CC873F61E0, 16 bytes long.
 Data: < e?&#135;&#204;           > 98 65 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CC873F0320, 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 0x000001CC873F5C40, 16 bytes long.
 Data: <pe?&#135;&#204;           > 70 65 3F 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CC873F6570, 992 bytes long.
 Data: <@\?&#135;&#204;     ?&#135;&#204;   > 40 5C 3F 87 CC 01 00 00 20 03 3F 87 CC 01 00 00 
{89} normal block at 0x000001CC873EFBA0, 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 0x000001CC873EF5A0, 16 bytes long.
 Data: < &#200;=&#135;&#204;           > 00 C8 3D 87 CC 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CC873DC800, 40 bytes long.
 Data: <&#160;&#245;>&#135;&#204;   &#160;&#251;>&#135;&#204;   > A0 F5 3E 87 CC 01 00 00 A0 FB 3E 87 CC 01 00 00 
{66} normal block at 0x000001CC873EEA60, 16 bytes long.
 Data: < &#234;Hb&#247;           > 80 EA 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC873EF690, 16 bytes long.
 Data: <@&#233;Hb&#247;           > 40 E9 48 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC873EED30, 16 bytes long.
 Data: <&#248;WEb&#247;           > F8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC873EEBF0, 16 bytes long.
 Data: <&#216;WEb&#247;           > D8 57 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC873EF780, 16 bytes long.
 Data: <P Eb&#247;           > 50 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC873EF140, 16 bytes long.
 Data: <0 Eb&#247;           > 30 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CC873EF550, 16 bytes long.
 Data: <&#224; Eb&#247;           > E0 02 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CC873EEBA0, 16 bytes long.
 Data: <  Eb&#247;           > 10 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CC873EF2D0, 16 bytes long.
 Data: <p Eb&#247;           > 70 04 45 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CC873EF280, 16 bytes long.
 Data: < &#192;Cb&#247;           > 18 C0 43 62 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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