Task 38613090
| Name | CDK2_A14_A11_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND7453_1 |
| Workunit | 31565031 |
| Created | 16 Apr 2026, 15:49:45 UTC |
| Sent | 16 Apr 2026, 15:49:50 UTC |
| Report deadline | 21 Apr 2026, 15:49:50 UTC |
| Received | 17 Apr 2026, 0:37:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603954 |
| Run time | 8 hours 46 min 50 sec |
| CPU time | 8 hours 8 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.74 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
08:51:10 (14244): wrapper (7.9.26016): starting
08:51:10 (14244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
08:51:12 (14244): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:12 (14244): 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.
tar: run.log: file changed as we read it
17:37:08 (14244): C:/Windows/system32/cmd.exe exited; CPU time 29280.812500
17:37:08 (14244): 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: 442425141 bytes.
Dumping objects ->
{3835273} normal block at 0x000001E4748D78E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001E4748D7D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001E4748D7640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835240} normal block at 0x000001E4748D79C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001E4748D7DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835198} normal block at 0x000001E47487C480, 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) : {3835185} normal block at 0x000001E472BCAEE0, 8 bytes long.
Data: < ftä > 00 00 66 74 E4 01 00 00
{3833951} normal block at 0x000001E472BCB930, 8 bytes long.
Data: <Pê}tä > 50 EA 7D 74 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E472BBFED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E472BBAA90, 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 0x000001E472BD3ED0, 16 bytes long.
Data: <hB½rä > 68 42 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E472BD3BB0, 16 bytes long.
Data: <@B½rä > 40 42 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E472BCEF00, 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 0x000001E472BD30C0, 16 bytes long.
Data: < B½rä > 18 42 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E472BD3250, 16 bytes long.
Data: <ðA½rä > F0 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E472BD31B0, 16 bytes long.
Data: <ÈA½rä > C8 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E472BD3570, 16 bytes long.
Data: < A½rä > A0 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E472BCD2F0, 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 0x000001E472BD33E0, 16 bytes long.
Data: <Xà¼rä > 58 E0 BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E472BCED20, 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 0x000001E472BD3C50, 16 bytes long.
Data: <0à¼rä > 30 E0 BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E472BD3700, 16 bytes long.
Data: < à¼rä > 08 E0 BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E472BD3E80, 16 bytes long.
Data: <àß¼rä > E0 DF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E472BD3DE0, 16 bytes long.
Data: <¸ß¼rä > B8 DF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E472BD3430, 16 bytes long.
Data: < ß¼rä > 90 DF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E472BD35C0, 16 bytes long.
Data: <hß¼rä > 68 DF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E472BCE5A0, 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 0x000001E472BD3E30, 16 bytes long.
Data: <@ß¼rä > 40 DF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E472BCDF40, 320 bytes long.
Data: <0>½rä  å¼rä > 30 3E BD 72 E4 01 00 00 A0 E5 BC 72 E4 01 00 00
{271} normal block at 0x000001E472BD3020, 16 bytes long.
Data: < A½rä > 80 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E472BD3B10, 16 bytes long.
Data: <XA½rä > 58 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E472BCE540, 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 0x000001E472BD3A70, 16 bytes long.
Data: <0A½rä > 30 41 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E472BCF2C0, 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 0x000001E472BD2F80, 16 bytes long.
Data: <x@½rä > 78 40 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E472BD3660, 16 bytes long.
Data: <P@½rä > 50 40 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E472BD3D90, 16 bytes long.
Data: <(@½rä > 28 40 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E472BD34D0, 16 bytes long.
Data: < @½rä > 00 40 BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E472BD3110, 16 bytes long.
Data: <Ø?½rä > D8 3F BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E472BD37A0, 16 bytes long.
Data: <°?½rä > B0 3F BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E472BD3160, 16 bytes long.
Data: <pϼrä > 70 CF BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E472BCCF70, 40 bytes long.
Data: <`1½rä ćtä > 60 31 BD 72 E4 01 00 00 80 C4 87 74 E4 01 00 00
{257} normal block at 0x000001E472BD3CF0, 16 bytes long.
Data: < ?½rä > 90 3F BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E472BD3D40, 16 bytes long.
Data: <h?½rä > 68 3F BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E472BCE420, 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 0x000001E472BD3520, 16 bytes long.
Data: <@?½rä > 40 3F BD 72 E4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E472BD3F40, 992 bytes long.
Data: < 5½rä ä¼rä > 20 35 BD 72 E4 01 00 00 20 E4 BC 72 E4 01 00 00
{89} normal block at 0x000001E472BCF200, 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 0x000001E472BCB8E0, 16 bytes long.
Data: < Õ¼rä > 90 D5 BC 72 E4 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E472BCD590, 40 bytes long.
Data: <฼rä ò¼rä > E0 B8 BC 72 E4 01 00 00 00 F2 BC 72 E4 01 00 00
{66} normal block at 0x000001E472BCB2A0, 16 bytes long.
Data: < ê (÷ > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E472BCAE90, 16 bytes long.
Data: <@é (÷ > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E472BCB980, 16 bytes long.
Data: <øW (÷ > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E472BCB160, 16 bytes long.
Data: <ØW (÷ > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E472BCB1B0, 16 bytes long.
Data: <P (÷ > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E472BCBAC0, 16 bytes long.
Data: <0 (÷ > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E472BCADA0, 16 bytes long.
Data: <à (÷ > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E472BCB890, 16 bytes long.
Data: < (÷ > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E472BCAD50, 16 bytes long.
Data: <p (÷ > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E472BCB750, 16 bytes long.
Data: < À (÷ > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra