Task 38607219
| Name | CDK2_A06_A01_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1279_2 |
| Workunit | 31560739 |
| Created | 14 Apr 2026, 8:50:44 UTC |
| Sent | 14 Apr 2026, 8:53:18 UTC |
| Report deadline | 19 Apr 2026, 8:53:18 UTC |
| Received | 16 Apr 2026, 8:57:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646098 |
| Run time | 8 hours 29 min 35 sec |
| CPU time | 8 hours 8 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 827.46 MB |
| Peak swap size | 8.62 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:55:29 (50680): wrapper (7.9.26016): starting
02:55:29 (50680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
02:55:31 (50680): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:55:31 (50680): 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.
18:28:45 (30124): wrapper (7.9.26016): starting
18:28:45 (30124): 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\0\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
02:56:12 (30124): C:/Windows/system32/cmd.exe exited; CPU time 29322.734375
02:56:12 (30124): 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: 622450094 bytes.
Dumping objects ->
{1827} normal block at 0x00000257A1003EA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1816} normal block at 0x00000257A10044C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x00000257A1004530, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1794} normal block at 0x00000257A1004220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x00000257A1004300, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1752} normal block at 0x00000257A0FF1F80, 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) : {1739} normal block at 0x00000257A1006080, 8 bytes long.
Data: < W > 00 00 B3 A2 57 02 00 00
{305} normal block at 0x00000257A10061C0, 8 bytes long.
Data: <`n W > 60 6E 00 A1 57 02 00 00
{296} normal block at 0x00000257A0FF2CB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000257A1005F90, 16 bytes long.
Data: <hm W > 68 6D 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000257A1005B30, 16 bytes long.
Data: <@m W > 40 6D 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000257A1001880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000257A1005C20, 16 bytes long.
Data: < m W > 18 6D 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000257A1006350, 16 bytes long.
Data: < l W > F0 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000257A1005F40, 16 bytes long.
Data: < l W > C8 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000257A1005AE0, 16 bytes long.
Data: < l W > A0 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000257A1004140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000257A1005A90, 16 bytes long.
Data: < W > 18 1F FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000257A1000EC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000257A1005D60, 16 bytes long.
Data: < W > F0 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000257A1005860, 16 bytes long.
Data: < W > C8 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000257A1006030, 16 bytes long.
Data: < W > A0 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000257A1005810, 16 bytes long.
Data: <x W > 78 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000257A1005EF0, 16 bytes long.
Data: <P W > 50 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000257A1006490, 16 bytes long.
Data: <( W > 28 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000257A1001340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000257A10056D0, 16 bytes long.
Data: < W > 00 1E FF A0 57 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000257A0FF1E00, 320 bytes long.
Data: < V W @ W > D0 56 00 A1 57 02 00 00 40 13 00 A1 57 02 00 00
{275} normal block at 0x00000257A1005EA0, 16 bytes long.
Data: < l W > 80 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000257A1006170, 16 bytes long.
Data: <Xl W > 58 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000257A1001280, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000257A1006580, 16 bytes long.
Data: <0l W > 30 6C 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000257A1001220, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000257A1005D10, 16 bytes long.
Data: <xk W > 78 6B 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000257A1006300, 16 bytes long.
Data: <Pk W > 50 6B 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000257A10059F0, 16 bytes long.
Data: <(k W > 28 6B 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000257A1005A40, 16 bytes long.
Data: < k W > 00 6B 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000257A1005770, 16 bytes long.
Data: < j W > D8 6A 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000257A10059A0, 16 bytes long.
Data: < j W > B0 6A 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000257A10058B0, 16 bytes long.
Data: <`@ W > 60 40 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000257A1004060, 40 bytes long.
Data: < X W W > B0 58 00 A1 57 02 00 00 80 1F FF A0 57 02 00 00
{261} normal block at 0x00000257A1005E00, 16 bytes long.
Data: < j W > 90 6A 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000257A1005E50, 16 bytes long.
Data: <hj W > 68 6A 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000257A10010A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000257A1006120, 16 bytes long.
Data: <@j W > 40 6A 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000257A1006A40, 992 bytes long.
Data: < a W W > 20 61 00 A1 57 02 00 00 A0 10 00 A1 57 02 00 00
{93} normal block at 0x00000257A1001580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000257A0FFDA30, 16 bytes long.
Data: < @ W > D0 40 00 A1 57 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000257A10040D0, 40 bytes long.
Data: <0 W W > 30 DA FF A0 57 02 00 00 80 15 00 A1 57 02 00 00
{70} normal block at 0x00000257A0FFE160, 16 bytes long.
Data: < > 80 EA D8 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000257A0FFD850, 16 bytes long.
Data: <@ > 40 E9 D8 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000257A0FFE1B0, 16 bytes long.
Data: < W > F8 57 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000257A0FFDC60, 16 bytes long.
Data: < W > D8 57 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000257A0FFD530, 16 bytes long.
Data: <P > 50 04 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000257A0FFDC10, 16 bytes long.
Data: <0 > 30 04 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000257A0FFD800, 16 bytes long.
Data: < > E0 02 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000257A0FFE110, 16 bytes long.
Data: < > 10 04 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000257A0FFD990, 16 bytes long.
Data: <p > 70 04 D5 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000257A0FFD3F0, 16 bytes long.
Data: < > 18 C0 D3 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra