Task 38606418
| Name | hif2a_A02_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3087_0 |
| Workunit | 31560208 |
| Created | 14 Apr 2026, 8:02:51 UTC |
| Sent | 14 Apr 2026, 8:02:58 UTC |
| Report deadline | 19 Apr 2026, 8:02:58 UTC |
| Received | 15 Apr 2026, 1:10:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650231 |
| Run time | 5 hours 5 min 51 sec |
| CPU time | 4 hours 4 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,117.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 449.08 MB |
| Peak swap size | 3.38 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:08:04 (30592): wrapper (7.9.26016): starting
03:08:04 (30592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
03:08:07 (30592): Library/usr/bin/tar.exe exited; CPU time 0.093750
03:08:07 (30592): 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\7\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\7\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) : {3835215} normal block at 0x0000026259B8A8B0, 8 bytes long.
Data: < Yb > 00 00 FA 59 62 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833982} normal block at 0x0000026259B7E3B0, 1080 bytes long.
Data: < > D0 C8 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000026259B817A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:15:27 (4260): wrapper (7.9.26016): starting
06:15:27 (4260): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001BDEF8168A0, 8 bytes long.
Data: < z > 00 00 7A EF BD 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001BDEF815980, 1080 bytes long.
Data: < > 0C 02 01 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
09:20:45 (32748): wrapper (7.9.26016): starting
09:20:45 (32748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000234BA3D6940, 8 bytes long.
Data: < 4 > 00 00 8A BA 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000234BA3D5980, 1080 bytes long.
Data: <L > 4C F2 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
12:41:36 (15188): wrapper (7.9.26016): starting
12:41:36 (15188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000268587A6C20, 8 bytes long.
Data: < Xh > 00 00 AF 58 68 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000268587A58F0, 1080 bytes long.
Data: <\ > 5C 05 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:04:05 (40424): wrapper (7.9.26016): starting
13:04:05 (40424): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001B066C27A90, 8 bytes long.
Data: < g > 00 00 07 67 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001B066C28100, 1080 bytes long.
Data: <\ > 5C AB 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
17:31:58 (47140): wrapper (7.9.26016): starting
17:31:58 (47140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000027052C36950, 8 bytes long.
Data: < Sp > 00 00 05 53 70 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000027052C358F0, 1080 bytes long.
Data: <t > 74 01 01 00 CD CD CD CD C0 00 00 00 00 00 00 00
Object dump complete.
17:55:55 (37296): wrapper (7.9.26016): starting
17:55:56 (37296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000150C8686800, 8 bytes long.
Data: < b P > 00 00 62 C8 50 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000150C8685980, 1080 bytes long.
Data: < > C4 00 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:33:01 (61472): wrapper (7.9.26016): starting
18:33:01 (61472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:09:34 (61472): C:/Windows/system32/cmd.exe exited; CPU time 4905.593750
20:09:34 (61472): 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: 147259728 bytes.
Dumping objects ->
{1637} normal block at 0x0000021831853730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x0000021831853180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x0000021831853420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x00000218318532D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x0000021831853260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x0000021831840B10, 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) : {1549} normal block at 0x0000021831856A80, 8 bytes long.
Data: < 1 > 00 00 7F 31 18 02 00 00
{317} normal block at 0x0000021831856CB0, 8 bytes long.
Data: < Y 1 > 80 59 85 31 18 02 00 00
{308} normal block at 0x0000021831842890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x0000021831856670, 16 bytes long.
Data: < r 1 > C8 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000021831856620, 16 bytes long.
Data: < r 1 > A0 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000021831850780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x0000021831856440, 16 bytes long.
Data: <xr 1 > 78 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000021831856080, 16 bytes long.
Data: <Pr 1 > 50 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000021831856AD0, 16 bytes long.
Data: <(r 1 > 28 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000218318560D0, 16 bytes long.
Data: < r 1 > 00 72 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000218318530A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x0000021831856260, 16 bytes long.
Data: < 1 > 08 FF 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021831851200, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x0000021831856A30, 16 bytes long.
Data: < 1 > E0 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000218318569E0, 16 bytes long.
Data: < 1 > B8 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021831856350, 16 bytes long.
Data: < 1 > 90 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021831856990, 16 bytes long.
Data: <h 1 > 68 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021831856170, 16 bytes long.
Data: <@ 1 > 40 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021831856710, 16 bytes long.
Data: < 1 > 18 FE 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021831850720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x0000021831856940, 16 bytes long.
Data: < 1 > F0 FD 83 31 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002183183FDF0, 320 bytes long.
Data: <@i 1 1 > 40 69 85 31 18 02 00 00 20 07 85 31 18 02 00 00
{287} normal block at 0x0000021831856C10, 16 bytes long.
Data: < q 1 > E0 71 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021831856BC0, 16 bytes long.
Data: < q 1 > B8 71 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021831850F00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x0000021831856030, 16 bytes long.
Data: < q 1 > 90 71 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000218318506C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x0000021831856490, 16 bytes long.
Data: < p 1 > D8 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021831856210, 16 bytes long.
Data: < p 1 > B0 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021831856EE0, 16 bytes long.
Data: < p 1 > 88 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021831856760, 16 bytes long.
Data: <`p 1 > 60 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000218318568F0, 16 bytes long.
Data: <8p 1 > 38 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000218318568A0, 16 bytes long.
Data: < p 1 > 10 70 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021831856E90, 16 bytes long.
Data: <P6 1 > 50 36 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021831853650, 40 bytes long.
Data: < n 1 1 > 90 6E 85 31 18 02 00 00 10 0B 84 31 18 02 00 00
{273} normal block at 0x0000021831856850, 16 bytes long.
Data: < o 1 > F0 6F 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021831856530, 16 bytes long.
Data: < o 1 > C8 6F 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021831851260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x0000021831856DA0, 16 bytes long.
Data: < o 1 > A0 6F 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021831856FA0, 992 bytes long.
Data: < m 1 ` 1 > A0 6D 85 31 18 02 00 00 60 12 85 31 18 02 00 00
{105} normal block at 0x0000021831850660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000002183184A3B0, 16 bytes long.
Data: < 4 1 > 90 34 85 31 18 02 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000021831853490, 40 bytes long.
Data: < 1 ` 1 > B0 A3 84 31 18 02 00 00 60 06 85 31 18 02 00 00
{82} normal block at 0x000002183184AC70, 16 bytes long.
Data: < H > 80 EA 48 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000002183184AD10, 16 bytes long.
Data: <@ H > 40 E9 48 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000002183184A310, 16 bytes long.
Data: < WE > F8 57 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000002183184A4A0, 16 bytes long.
Data: < WE > D8 57 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000002183184AC20, 16 bytes long.
Data: <P E > 50 04 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002183184A770, 16 bytes long.
Data: <0 E > 30 04 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002183184A720, 16 bytes long.
Data: < E > E0 02 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002183184AFE0, 16 bytes long.
Data: < E > 10 04 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002183184B030, 16 bytes long.
Data: <p E > 70 04 45 92 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002183184ADB0, 16 bytes long.
Data: < C > 18 C0 43 92 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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