Task 38613655
| Name | CDK2_A03_A02_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND6317_1 |
| Workunit | 31565363 |
| Created | 16 Apr 2026, 23:38:11 UTC |
| Sent | 16 Apr 2026, 23:38:16 UTC |
| Report deadline | 21 Apr 2026, 23:38:16 UTC |
| Received | 17 Apr 2026, 22:03:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620393 |
| Run time | 5 hours 3 min 57 sec |
| CPU time | 4 hours 52 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 41,942.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 797.25 MB |
| Peak swap size | 8.59 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:55:26 (1948): wrapper (7.9.26016): starting
01:55:26 (1948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
01:55:28 (1948): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:28 (1948): 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\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:\ProgramData\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x00000236A35ADC10, 8 bytes long.
Data: < S 6 > 00 00 53 A3 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000236A53546A0, 1080 bytes long.
Data: < > B4 86 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000236A35A1690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:00:00 (22692): wrapper (7.9.26016): starting
22:00:00 (22692): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x00000243F9705190, 8 bytes long.
Data: < C > 00 00 C1 F9 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000243F9706F00, 1080 bytes long.
Data: << > 3C 1A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
22:40:20 (21272): wrapper (7.9.26016): starting
22:40:20 (21272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:02:24 (21272): C:/Windows/system32/cmd.exe exited; CPU time 4721.968750
00:02:24 (21272): 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: 93589282 bytes.
Dumping objects ->
{1553} normal block at 0x000001B97AAE66A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001B97AAE6550, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001B97AAE61D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x000001B97AAE6320, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x000001B97AAE6080, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000001B97AAD02B0, 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) : {1465} normal block at 0x000001B97AAE56A0, 8 bytes long.
Data: < z > 00 00 AA 7A B9 01 00 00
{306} normal block at 0x000001B97AAE4CF0, 8 bytes long.
Data: < k z > F0 6B AE 7A B9 01 00 00
{297} normal block at 0x000001B97AACEA50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B97AAE5830, 16 bytes long.
Data: < j z > F8 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B97AAE57E0, 16 bytes long.
Data: < j z > D0 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B97AAE1100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B97AAE59C0, 16 bytes long.
Data: < j z > A8 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B97AAE55B0, 16 bytes long.
Data: < j z > 80 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B97AAE5560, 16 bytes long.
Data: <Xj z > 58 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B97AAE4C50, 16 bytes long.
Data: <0j z > 30 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B97AAE6160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B97AAE5B50, 16 bytes long.
Data: < z > 98 15 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B97AAE1520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B97AAE4D40, 16 bytes long.
Data: <p z > 70 15 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B97AAE5240, 16 bytes long.
Data: <H z > 48 15 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B97AAE54C0, 16 bytes long.
Data: < z > 20 15 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B97AAE5510, 16 bytes long.
Data: < z > F8 14 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B97AAE5740, 16 bytes long.
Data: < z > D0 14 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B97AAE5150, 16 bytes long.
Data: < z > A8 14 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B97AAE13A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001B97AAE5100, 16 bytes long.
Data: < z > 80 14 AD 7A B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B97AAD1480, 320 bytes long.
Data: < Q z z > 00 51 AE 7A B9 01 00 00 A0 13 AE 7A B9 01 00 00
{276} normal block at 0x000001B97AAE50B0, 16 bytes long.
Data: < j z > 10 6A AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B97AAE5470, 16 bytes long.
Data: < i z > E8 69 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B97AAE1340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B97AAE5970, 16 bytes long.
Data: < i z > C0 69 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B97AAE1B20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B97AAE5010, 16 bytes long.
Data: < i z > 08 69 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B97AAE4F70, 16 bytes long.
Data: < h z > E0 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B97AAE4F20, 16 bytes long.
Data: < h z > B8 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B97AAE5600, 16 bytes long.
Data: < h z > 90 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B97AAE4E30, 16 bytes long.
Data: <hh z > 68 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B97AAE58D0, 16 bytes long.
Data: <@h z > 40 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B97AAE5420, 16 bytes long.
Data: < d z > 00 64 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B97AAE6400, 40 bytes long.
Data: < T z z > 20 54 AE 7A B9 01 00 00 B0 02 AD 7A B9 01 00 00
{262} normal block at 0x000001B97AAE53D0, 16 bytes long.
Data: < h z > 20 68 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B97AAE5060, 16 bytes long.
Data: < g z > F8 67 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B97AAE15E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B97AAE5380, 16 bytes long.
Data: < g z > D0 67 AE 7A B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B97AAE67D0, 992 bytes long.
Data: < S z z > 80 53 AE 7A B9 01 00 00 E0 15 AE 7A B9 01 00 00
{94} normal block at 0x000001B97AAE0EC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001B97AADDA80, 16 bytes long.
Data: <@ z > 40 C2 AC 7A B9 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B97AACC240, 40 bytes long.
Data: < z z > 80 DA AD 7A B9 01 00 00 C0 0E AE 7A B9 01 00 00
{71} normal block at 0x000001B97AADD4E0, 16 bytes long.
Data: < - > 80 EA E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B97AADD490, 16 bytes long.
Data: <@ - > 40 E9 E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B97AADD440, 16 bytes long.
Data: < W - > F8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B97AADD620, 16 bytes long.
Data: < W - > D8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B97AADD9E0, 16 bytes long.
Data: <P - > 50 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B97AADD850, 16 bytes long.
Data: <0 - > 30 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B97AADDCB0, 16 bytes long.
Data: < - > E0 02 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B97AADD3F0, 16 bytes long.
Data: < - > 10 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B97AADD350, 16 bytes long.
Data: <p - > 70 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B97AADD580, 16 bytes long.
Data: < - > 18 C0 E4 2D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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