Task 38619551
| Name | HIF2A_2_A03_A34_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND2665_0 |
| Workunit | 31570901 |
| Created | 18 Apr 2026, 23:20:17 UTC |
| Sent | 18 Apr 2026, 23:20:31 UTC |
| Report deadline | 23 Apr 2026, 23:20:31 UTC |
| Received | 20 Apr 2026, 16:00:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643529 |
| Run time | 1 hours 40 min 9 sec |
| CPU time | 1 hours 36 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,980.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.95 MB |
| Peak swap size | 3.60 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:45:16 (26684): wrapper (7.9.26016): starting
01:45:16 (26684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
01:45:17 (26684): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:45:17 (26684): 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 'E:\BoincDir\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 'E:\BoincDir\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.
16:49:23 (19396): wrapper (7.9.26016): starting
16:49:23 (19396): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BoincDir\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:00:14 (19396): C:/Windows/system32/cmd.exe exited; CPU time 4232.921875
18:00:14 (19396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 67507379 bytes.
Dumping objects ->
{1871} normal block at 0x00000293F40B4BA0, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1860} normal block at 0x00000293F40B1410, 32 bytes long.
Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1849} normal block at 0x00000293F40B1170, 32 bytes long.
Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C
{1838} normal block at 0x00000293F40B0C90, 32 bytes long.
Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{1827} normal block at 0x00000293F40B0E70, 32 bytes long.
Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44
{1796} normal block at 0x00000293F40B4890, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
..\api\boinc_api.cpp(309) : {1783} normal block at 0x00000293F40B58D0, 8 bytes long.
Data: < > 00 00 05 F4 93 02 00 00
{305} normal block at 0x00000293F40B5D30, 8 bytes long.
Data: < f > C0 66 0B F4 93 02 00 00
{296} normal block at 0x00000293F40A23A0, 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 0x00000293F40B6000, 16 bytes long.
Data: < e > C8 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000293F40B56F0, 16 bytes long.
Data: < e > A0 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000293F40B0B70, 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 0x00000293F40B5830, 16 bytes long.
Data: <xe > 78 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000293F40B5F60, 16 bytes long.
Data: <Pe > 50 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000293F40B5510, 16 bytes long.
Data: <(e > 28 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000293F40B5E70, 16 bytes long.
Data: < e > 00 65 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000293F40B4DD0, 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 0x00000293F40B5420, 16 bytes long.
Data: < > 88 06 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000293F40B0A50, 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 0x00000293F40B5330, 16 bytes long.
Data: <` > 60 06 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000293F40B52E0, 16 bytes long.
Data: <8 > 38 06 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000293F40B5880, 16 bytes long.
Data: < > 10 06 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000293F40B5B50, 16 bytes long.
Data: < > E8 05 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000293F40B5E20, 16 bytes long.
Data: < > C0 05 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000293F40B6140, 16 bytes long.
Data: < > 98 05 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000293F40B0E10, 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 0x00000293F40B5470, 16 bytes long.
Data: <p > 70 05 0A F4 93 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000293F40A0570, 320 bytes long.
Data: <pT > 70 54 0B F4 93 02 00 00 10 0E 0B F4 93 02 00 00
{275} normal block at 0x00000293F40B5A10, 16 bytes long.
Data: < d > E0 64 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000293F40B5EC0, 16 bytes long.
Data: < d > B8 64 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000293F40B0C30, 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 0x00000293F40B5C90, 16 bytes long.
Data: < d > 90 64 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000293F40B0930, 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 0x00000293F40B5FB0, 16 bytes long.
Data: < c > D8 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000293F40B6230, 16 bytes long.
Data: < c > B0 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000293F40B56A0, 16 bytes long.
Data: < c > 88 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000293F40B5DD0, 16 bytes long.
Data: <`c > 60 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000293F40B57E0, 16 bytes long.
Data: <8c > 38 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000293F40B5650, 16 bytes long.
Data: < c > 10 63 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000293F40B5790, 16 bytes long.
Data: <`M > 60 4D 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000293F40B4D60, 40 bytes long.
Data: < W H > 90 57 0B F4 93 02 00 00 90 48 0B F4 93 02 00 00
{261} normal block at 0x00000293F40B60A0, 16 bytes long.
Data: < b > F0 62 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000293F40B5C40, 16 bytes long.
Data: < b > C8 62 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000293F40B0DB0, 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 0x00000293F40B5380, 16 bytes long.
Data: < b > A0 62 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000293F40B62A0, 992 bytes long.
Data: < S > 80 53 0B F4 93 02 00 00 B0 0D 0B F4 93 02 00 00
{93} normal block at 0x00000293F40B1050, 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 0x00000293F40ADB40, 16 bytes long.
Data: <0K > 30 4B 0B F4 93 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000293F40B4B30, 40 bytes long.
Data: <@ P > 40 DB 0A F4 93 02 00 00 50 10 0B F4 93 02 00 00
{70} normal block at 0x00000293F40ADAA0, 16 bytes long.
Data: < > 80 EA 12 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000293F40AD3C0, 16 bytes long.
Data: <@ > 40 E9 12 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000293F40AD370, 16 bytes long.
Data: < W > F8 57 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000293F40AD9B0, 16 bytes long.
Data: < W > D8 57 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000293F40AD410, 16 bytes long.
Data: <P > 50 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000293F40AD780, 16 bytes long.
Data: <0 > 30 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000293F40AD320, 16 bytes long.
Data: < > E0 02 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000293F40ADA50, 16 bytes long.
Data: < > 10 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000293F40AD5A0, 16 bytes long.
Data: <p > 70 04 0F 1E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000293F40AD000, 16 bytes long.
Data: < > 18 C0 0D 1E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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