Task 38679962

Name test_454-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND9391_0
Workunit 31621713
Created 26 Oct 2026, 22:20:13 UTC
Sent 26 Oct 2026, 22:20:23 UTC
Report deadline 31 Oct 2026, 22:20:23 UTC
Received 26 Oct 2026, 23:40:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629400
Run time 58 min 36 sec
CPU time 55 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.25 MB
Peak swap size 2.03 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:42:46 (6524): wrapper (7.9.26016): starting
00:42:46 (6524): 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
00:42:48 (6524): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:42:48 (6524): 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 'E:\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 'E:\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
01:39:27 (6524): C:/Windows/system32/cmd.exe exited; CPU time 3310.484375
01:39:27 (6524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 43505908 bytes.
Dumping objects ->
{3835460} normal block at 0x000001FBA24F5B20, 48 bytes long.
 Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835449} normal block at 0x000001FBA4648CF0, 32 bytes long.
 Data: <HOME=E:\Boinc\sl> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835438} normal block at 0x000001FBA4648A50, 32 bytes long.
 Data: <TMP=E:\Boinc\slo> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835427} normal block at 0x000001FBA4648B70, 32 bytes long.
 Data: <TEMP=E:\Boinc\sl> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835416} normal block at 0x000001FBA4648C90, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835385} normal block at 0x000001FBA24F5C70, 48 bytes long.
 Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835374} normal block at 0x000001FBA469ACE0, 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) : {3835371} normal block at 0x000001FBA24C7380, 8 bytes long.
 Data: <  E&#162;&#251;   > 00 00 45 A2 FB 01 00 00 
{3834651} normal block at 0x000001FBA469AA60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001FBA24C70B0, 8 bytes long.
 Data: <&#240;qd&#164;&#251;   > F0 71 64 A4 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FBA24D08A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FBA24B8CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001FBA24D1C00, 16 bytes long.
 Data: < 1M&#162;&#251;           > 08 31 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBA24D1CA0, 16 bytes long.
 Data: <&#224;0M&#162;&#251;           > E0 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBA24CC560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001FBA24D1BB0, 16 bytes long.
 Data: <&#184;0M&#162;&#251;           > B8 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBA24D1AC0, 16 bytes long.
 Data: < 0M&#162;&#251;           > 90 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBA24D1B60, 16 bytes long.
 Data: <h0M&#162;&#251;           > 68 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FBA24D2600, 16 bytes long.
 Data: <@0M&#162;&#251;           > 40 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBA24CD970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001FBA24D26A0, 16 bytes long.
 Data: <H&#192;K&#162;&#251;           > 48 C0 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBA24CBD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001FBA24D25B0, 16 bytes long.
 Data: < &#192;K&#162;&#251;           > 20 C0 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBA24D1F70, 16 bytes long.
 Data: <&#248;&#191;K&#162;&#251;           > F8 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FBA24D21A0, 16 bytes long.
 Data: <&#208;&#191;K&#162;&#251;           > D0 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FBA24D1B10, 16 bytes long.
 Data: <&#168;&#191;K&#162;&#251;           > A8 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBA24D2510, 16 bytes long.
 Data: < &#191;K&#162;&#251;           > 80 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FBA24D1C50, 16 bytes long.
 Data: <X&#191;K&#162;&#251;           > 58 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBA24CB960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001FBA24D2100, 16 bytes long.
 Data: <0&#191;K&#162;&#251;           > 30 BF 4B A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBA24BBF30, 320 bytes long.
 Data: < !M&#162;&#251;   `&#185;L&#162;&#251;   > 00 21 4D A2 FB 01 00 00 60 B9 4C A2 FB 01 00 00 
{270} normal block at 0x000001FBA24D2560, 16 bytes long.
 Data: < 0M&#162;&#251;           > 20 30 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBA24D24C0, 16 bytes long.
 Data: <&#248;/M&#162;&#251;           > F8 2F 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBA24CB900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001FBA24D1A70, 16 bytes long.
 Data: <&#208;/M&#162;&#251;           > D0 2F 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBA24CC6E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001FBA24D2150, 16 bytes long.
 Data: < /M&#162;&#251;           > 18 2F 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBA24D2470, 16 bytes long.
 Data: <&#240;.M&#162;&#251;           > F0 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FBA24D28D0, 16 bytes long.
 Data: <&#200;.M&#162;&#251;           > C8 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBA24D27E0, 16 bytes long.
 Data: <&#160;.M&#162;&#251;           > A0 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBA24D2420, 16 bytes long.
 Data: <x.M&#162;&#251;           > 78 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FBA24D23D0, 16 bytes long.
 Data: <P.M&#162;&#251;           > 50 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FBA24D1D90, 16 bytes long.
 Data: < &#217;L&#162;&#251;           > 00 D9 4C A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FBA24CD900, 40 bytes long.
 Data: <  M&#162;&#251;   p\O&#162;&#251;   > 90 1D 4D A2 FB 01 00 00 70 5C 4F A2 FB 01 00 00 
{256} normal block at 0x000001FBA24D2380, 16 bytes long.
 Data: <0.M&#162;&#251;           > 30 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FBA24D2060, 16 bytes long.
 Data: < .M&#162;&#251;           > 08 2E 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FBA24CBFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001FBA24D2010, 16 bytes long.
 Data: <&#224;-M&#162;&#251;           > E0 2D 4D A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001FBA24D2DE0, 992 bytes long.
 Data: <  M&#162;&#251;   &#192;&#191;L&#162;&#251;   > 10 20 4D A2 FB 01 00 00 C0 BF 4C A2 FB 01 00 00 
{88} normal block at 0x000001FBA24CBAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001FBA24C6BB0, 16 bytes long.
 Data: <&#224;&#217;L&#162;&#251;           > E0 D9 4C A2 FB 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001FBA24CD9E0, 40 bytes long.
 Data: <&#176;kL&#162;&#251;   &#224;&#186;L&#162;&#251;   > B0 6B 4C A2 FB 01 00 00 E0 BA 4C A2 FB 01 00 00 
{65} normal block at 0x000001FBA24C7330, 16 bytes long.
 Data: < &#234;m&#241;&#247;           > 80 EA 6D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBA24C7420, 16 bytes long.
 Data: <@&#233;m&#241;&#247;           > 40 E9 6D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBA24C7560, 16 bytes long.
 Data: <&#248;Wj&#241;&#247;           > F8 57 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBA24C78D0, 16 bytes long.
 Data: <&#216;Wj&#241;&#247;           > D8 57 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBA24C7010, 16 bytes long.
 Data: <P j&#241;&#247;           > 50 04 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FBA24C6CF0, 16 bytes long.
 Data: <0 j&#241;&#247;           > 30 04 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FBA24C7790, 16 bytes long.
 Data: <&#224; j&#241;&#247;           > E0 02 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FBA24C7150, 16 bytes long.
 Data: <  j&#241;&#247;           > 10 04 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FBA24C7470, 16 bytes long.
 Data: <p j&#241;&#247;           > 70 04 6A F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FBA24C7650, 16 bytes long.
 Data: < &#192;h&#241;&#247;           > 18 C0 68 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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