Task 38621729
| Name | p38_2_A30_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND5658_0 |
| Workunit | 31572588 |
| Created | 20 Apr 2026, 11:06:29 UTC |
| Sent | 20 Apr 2026, 11:06:33 UTC |
| Report deadline | 25 Apr 2026, 11:06:33 UTC |
| Received | 20 Apr 2026, 18:07:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619891 |
| Run time | 3 hours 43 min 18 sec |
| CPU time | 3 hours 43 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,318.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 698.16 MB |
| Peak swap size | 11.31 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:08:15 (18992): wrapper (7.9.26016): starting
05:08:15 (18992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
05:08:17 (18992): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:08:18 (18992): 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.
10:19:47 (35836): wrapper (7.9.26016): starting
10:19:47 (35836): 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
12:06:43 (35836): C:/Windows/system32/cmd.exe exited; CPU time 6640.171875
12:06:43 (35836): 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: 140249118 bytes.
Dumping objects ->
{1619} normal block at 0x000001F4A1CD59E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1608} normal block at 0x000001F4A1CD5970, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001F4A1CD54A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1586} normal block at 0x000001F4A1CD5890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x000001F4A1CD5430, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1544} normal block at 0x000001F4A1CC1540, 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) : {1531} normal block at 0x000001F4A1CD80B0, 8 bytes long.
Data: < > 00 00 C9 A1 F4 01 00 00
{324} normal block at 0x000001F4A1CD88D0, 8 bytes long.
Data: <p > 70 96 CD A1 F4 01 00 00
{315} normal block at 0x000001F4A1CCC520, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{314} normal block at 0x000001F4A1CD8060, 16 bytes long.
Data: <x > 78 95 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x000001F4A1CD8D80, 16 bytes long.
Data: <P > 50 95 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001F4A1CD63F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{311} normal block at 0x000001F4A1CD8AB0, 16 bytes long.
Data: <( > 28 95 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001F4A1CD8FB0, 16 bytes long.
Data: < > 00 95 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001F4A1CD8CE0, 16 bytes long.
Data: < > D8 94 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001F4A1CD8C40, 16 bytes long.
Data: < > B0 94 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001F4A1CD5A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{306} normal block at 0x000001F4A1CD8A60, 16 bytes long.
Data: <8 > 38 11 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001F4A1CD6030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{304} normal block at 0x000001F4A1CD8240, 16 bytes long.
Data: < > 10 11 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001F4A1CD85B0, 16 bytes long.
Data: < > E8 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F4A1CD8A10, 16 bytes long.
Data: < > C0 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F4A1CD8560, 16 bytes long.
Data: < > 98 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F4A1CD8F10, 16 bytes long.
Data: <p > 70 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F4A1CD89C0, 16 bytes long.
Data: <H > 48 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F4A1CD60F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{296} normal block at 0x000001F4A1CD8880, 16 bytes long.
Data: < > 20 10 CC A1 F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4A1CC1020, 320 bytes long.
Data: < ` > 80 88 CD A1 F4 01 00 00 F0 60 CD A1 F4 01 00 00
{294} normal block at 0x000001F4A1CD8F60, 16 bytes long.
Data: < > 90 94 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4A1CD8D30, 16 bytes long.
Data: <h > 68 94 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4A1CD5D30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{291} normal block at 0x000001F4A1CD8E70, 16 bytes long.
Data: <@ > 40 94 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F4A1CD5F10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{289} normal block at 0x000001F4A1CD87E0, 16 bytes long.
Data: < > 88 93 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F4A1CD8EC0, 16 bytes long.
Data: <` > 60 93 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F4A1CD8C90, 16 bytes long.
Data: <8 > 38 93 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F4A1CD8510, 16 bytes long.
Data: < > 10 93 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4A1CD83D0, 16 bytes long.
Data: < > E8 92 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4A1CD8BF0, 16 bytes long.
Data: < > C0 92 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4A1CD8420, 16 bytes long.
Data: <0[ > 30 5B CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F4A1CD5B30, 40 bytes long.
Data: < @ > 20 84 CD A1 F4 01 00 00 40 15 CC A1 F4 01 00 00
{280} normal block at 0x000001F4A1CD8470, 16 bytes long.
Data: < > A0 92 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F4A1CD8BA0, 16 bytes long.
Data: <x > 78 92 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4A1CD62D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{277} normal block at 0x000001F4A1CD8740, 16 bytes long.
Data: <P > 50 92 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F4A1CD9250, 992 bytes long.
Data: <@ b > 40 87 CD A1 F4 01 00 00 D0 62 CD A1 F4 01 00 00
{112} normal block at 0x000001F4A1CD6870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{111} normal block at 0x000001F4A1CC9DE0, 16 bytes long.
Data: < Y > 00 59 CD A1 F4 01 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x000001F4A1CD5900, 40 bytes long.
Data: < ph > E0 9D CC A1 F4 01 00 00 70 68 CD A1 F4 01 00 00
{89} normal block at 0x000001F4A1CC9CA0, 16 bytes long.
Data: < > 80 EA F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F4A1CCA5B0, 16 bytes long.
Data: <@ > 40 E9 F5 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F4A1CC9C50, 16 bytes long.
Data: < W > F8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001F4A1CCA4C0, 16 bytes long.
Data: < W > D8 57 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F4A1CC9980, 16 bytes long.
Data: <P > 50 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001F4A1CC9B10, 16 bytes long.
Data: <0 > 30 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001F4A1CC9930, 16 bytes long.
Data: < > E0 02 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001F4A1CCA470, 16 bytes long.
Data: < > 10 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001F4A1CC9D40, 16 bytes long.
Data: <p > 70 04 F2 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001F4A1CC9F20, 16 bytes long.
Data: < > 18 C0 F0 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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