Task 38620449

Name	CDK2_A07_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND9290_1
Workunit	31560754
Created	19 Apr 2026, 8:37:31 UTC
Sent	19 Apr 2026, 8:37:40 UTC
Report deadline	24 Apr 2026, 8:37:40 UTC
Received	20 Apr 2026, 9:00:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	630161
Run time	4 hours 36 min 37 sec
CPU time	4 hours 36 min 37 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,755.99 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	800.09 MB
Peak swap size	10.11 GB
Peak disk usage	3.99 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:38:41 (15844): wrapper (7.9.26016): starting
04:38:41 (15844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
04:38:43 (15844): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:43 (15844): 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 'D:\BOINC\slots\1\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 'D:\BOINC\slots\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x0000029850CE44C0, 8 bytes long.
 Data: <   P    > 00 00 CB 50 98 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000029850DBE360, 1080 bytes long.
 Data: <L-      |       > 4C 2D 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000029850CE2E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:00:00 (14744): wrapper (7.9.26016): starting
01:00:00 (14744): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\1\tmp already exists.
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
03:19:43 (14744): C:/Windows/system32/cmd.exe exited; CPU time 8478.640625
03:19:43 (14744): 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: 111985353 bytes.
Dumping objects ->
{1555} normal block at 0x0000021ECBE1DFA0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1544} normal block at 0x0000021ECBE1EE70, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1533} normal block at 0x0000021ECBE1EE10, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{1522} normal block at 0x0000021ECBE1F170, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1511} normal block at 0x0000021ECBE1F050, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{1480} normal block at 0x0000021ECBE1E240, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1469} normal block at 0x0000021ECBE0D8A0, 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) : {1466} normal block at 0x0000021ECBE25190, 8 bytes long.
 Data: <        > 00 00 01 CC 1E 02 00 00 
{872} normal block at 0x0000021ECBE0D940, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x0000021ECBE25140, 8 bytes long.
 Data: <@Z      > 40 5A E2 CB 1E 02 00 00 
{290} normal block at 0x0000021ECBE0A160, 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 0x0000021ECBE25050, 16 bytes long.
 Data: < A              > 98 41 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021ECBE24470, 16 bytes long.
 Data: <pA              > 70 41 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021ECBE1EFF0, 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 0x0000021ECBE24560, 16 bytes long.
 Data: <HA              > 48 41 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021ECBE244C0, 16 bytes long.
 Data: < A              > 20 41 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021ECBE18E40, 16 bytes long.
 Data: < @              > F8 40 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021ECBE18DA0, 16 bytes long.
 Data: < @              > D0 40 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021ECBE1DC20, 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 0x0000021ECBE18D50, 16 bytes long.
 Data: <                > F8 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021ECBE1FA70, 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 0x0000021ECBE18B70, 16 bytes long.
 Data: <                > D0 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021ECBE18D00, 16 bytes long.
 Data: <                > A8 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021ECBE18AD0, 16 bytes long.
 Data: <                > 80 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021ECBE22800, 16 bytes long.
 Data: <X               > 58 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021ECBE22760, 16 bytes long.
 Data: <0               > 30 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021ECBE226C0, 16 bytes long.
 Data: <                > 08 A0 E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021ECBE1F830, 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 0x0000021ECBE22CB0, 16 bytes long.
 Data: <                > E0 9F E0 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021ECBE09FE0, 320 bytes long.
 Data: < ,      0       > B0 2C E2 CB 1E 02 00 00 30 F8 E1 CB 1E 02 00 00 
{269} normal block at 0x0000021ECBE22990, 16 bytes long.
 Data: < @              > B0 40 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021ECBE22C60, 16 bytes long.
 Data: < @              > 88 40 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021ECBE1ED50, 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 0x0000021ECBE22C10, 16 bytes long.
 Data: <`@              > 60 40 E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021ECBE1F770, 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 0x0000021ECBE227B0, 16 bytes long.
 Data: < ?              > A8 3F E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021ECBE22BC0, 16 bytes long.
 Data: < ?              > 80 3F E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021ECBE22710, 16 bytes long.
 Data: <X?              > 58 3F E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021ECBE22B20, 16 bytes long.
 Data: <0?              > 30 3F E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021ECBE18C10, 16 bytes long.
 Data: < ?              > 08 3F E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021ECBE18B20, 16 bytes long.
 Data: < >              > E0 3E E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021ECBE18A80, 16 bytes long.
 Data: <                > F0 E0 E1 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021ECBE1E0F0, 40 bytes long.
 Data: <        @       > 80 8A E1 CB 1E 02 00 00 40 E2 E1 CB 1E 02 00 00 
{255} normal block at 0x0000021ECBE18A30, 16 bytes long.
 Data: < >              > C0 3E E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021ECBE19750, 16 bytes long.
 Data: < >              > 98 3E E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021ECBE1EDB0, 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 0x0000021ECBE19390, 16 bytes long.
 Data: <p>              > 70 3E E2 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021ECBE23E70, 992 bytes long.
 Data: <                > 90 93 E1 CB 1E 02 00 00 B0 ED E1 CB 1E 02 00 00 
{87} normal block at 0x0000021ECBE1ECF0, 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 0x0000021ECBE192A0, 16 bytes long.
 Data: <                > D0 E1 E1 CB 1E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000021ECBE1E1D0, 40 bytes long.
 Data: <                > A0 92 E1 CB 1E 02 00 00 F0 EC E1 CB 1E 02 00 00 
{64} normal block at 0x0000021ECBE18FD0, 16 bytes long.
 Data: <                > 80 EA C6 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021ECBE190C0, 16 bytes long.
 Data: <@               > 40 E9 C6 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021ECBE18F80, 16 bytes long.
 Data: < W              > F8 57 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021ECBE189E0, 16 bytes long.
 Data: < W              > D8 57 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021ECBE19700, 16 bytes long.
 Data: <P               > 50 04 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021ECBE18F30, 16 bytes long.
 Data: <0               > 30 04 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021ECBE19250, 16 bytes long.
 Data: <                > E0 02 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021ECBE19110, 16 bytes long.
 Data: <                > 10 04 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021ECBE18EE0, 16 bytes long.
 Data: <p               > 70 04 C3 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021ECBE19570, 16 bytes long.
 Data: <                > 18 C0 C1 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>