Task 38608560
| Name | p38_A16_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3289_1 |
| Workunit | 31561833 |
| Created | 14 Apr 2026, 16:56:30 UTC |
| Sent | 14 Apr 2026, 16:56:37 UTC |
| Report deadline | 19 Apr 2026, 16:56:37 UTC |
| Received | 15 Apr 2026, 4:52:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618710 |
| Run time | 9 hours 38 min 49 sec |
| CPU time | 9 hours 38 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,001.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 694.78 MB |
| Peak swap size | 11.40 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:04:30 (31068): wrapper (7.9.26016): starting
19:04:30 (31068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
19:04:32 (31068): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:04:32 (31068): 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:\Data\BOINC\slots\7\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:\Data\BOINC\slots\7\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.
01:50:43 (31632): wrapper (7.9.26016): starting
01:50:43 (31632): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\Data\BOINC\slots\7\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
06:49:08 (31632): C:/Windows/system32/cmd.exe exited; CPU time 16086.906250
06:49:08 (31632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
494 bytes in 8 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: 350814775 bytes.
Dumping objects ->
{1869} normal block at 0x00000226AF828170, 48 bytes long.
Data: <PATH=E:\Data\BOI> 50 41 54 48 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{1858} normal block at 0x00000226AF821760, 32 bytes long.
Data: <HOME=E:\Data\BOI> 48 4F 4D 45 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{1847} normal block at 0x00000226AF8220C0, 32 bytes long.
Data: <TMP=E:\Data\BOIN> 54 4D 50 3D 45 3A 5C 44 61 74 61 5C 42 4F 49 4E
{1836} normal block at 0x00000226AF822060, 32 bytes long.
Data: <TEMP=E:\Data\BOI> 54 45 4D 50 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{1825} normal block at 0x00000226AF821220, 32 bytes long.
Data: <TMPDIR=E:\Data\B> 54 4D 50 44 49 52 3D 45 3A 5C 44 61 74 61 5C 42
{1794} normal block at 0x00000226AF827DF0, 48 bytes long.
Data: <PATH=E:\Data\BOI> 50 41 54 48 3D 45 3A 5C 44 61 74 61 5C 42 4F 49
{1783} normal block at 0x00000226AF80F430, 159 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1780} normal block at 0x00000226AF827320, 8 bytes long.
Data: < & > 00 00 BE AF 26 02 00 00
{1036} normal block at 0x00000226AF80FD90, 159 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000226AF827A50, 8 bytes long.
Data: <0f & > 30 66 82 AF 26 02 00 00
{299} normal block at 0x00000226AF814080, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000226AF826F60, 16 bytes long.
Data: < & > 88 87 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000226AF827B40, 16 bytes long.
Data: <` & > 60 87 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000226AF821520, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000226AF8279B0, 16 bytes long.
Data: <8 & > 38 87 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000226AF826C90, 16 bytes long.
Data: < & > 10 87 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000226AF827230, 16 bytes long.
Data: < & > E8 86 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000226AF8271E0, 16 bytes long.
Data: < & > C0 86 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000226AF8283A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000226AF826E70, 16 bytes long.
Data: < & > 98 F8 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000226AF821E80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000226AF827780, 16 bytes long.
Data: <p & > 70 F8 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000226AF827050, 16 bytes long.
Data: <H & > 48 F8 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000226AF8275A0, 16 bytes long.
Data: < & > 20 F8 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000226AF827550, 16 bytes long.
Data: < & > F8 F7 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000226AF827870, 16 bytes long.
Data: < & > D0 F7 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000226AF8274B0, 16 bytes long.
Data: < & > A8 F7 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000226AF821700, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000226AF826EC0, 16 bytes long.
Data: < & > 80 F7 80 AF 26 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000226AF80F780, 320 bytes long.
Data: < n & & > C0 6E 82 AF 26 02 00 00 00 17 82 AF 26 02 00 00
{278} normal block at 0x00000226AF827000, 16 bytes long.
Data: < & > A0 86 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000226AF827460, 16 bytes long.
Data: <x & > 78 86 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000226AF8218E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000226AF8272D0, 16 bytes long.
Data: <P & > 50 86 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000226AF8214C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000226AF827960, 16 bytes long.
Data: < & > 98 85 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000226AF827820, 16 bytes long.
Data: <p & > 70 85 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000226AF8275F0, 16 bytes long.
Data: <H & > 48 85 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000226AF827280, 16 bytes long.
Data: < & > 20 85 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000226AF827730, 16 bytes long.
Data: < & > F8 84 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000226AF826E20, 16 bytes long.
Data: < & > D0 84 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000226AF827690, 16 bytes long.
Data: < | & > A0 7C 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000226AF827CA0, 40 bytes long.
Data: < v & } & > 90 76 82 AF 26 02 00 00 F0 7D 82 AF 26 02 00 00
{264} normal block at 0x00000226AF8276E0, 16 bytes long.
Data: < & > B0 84 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000226AF827140, 16 bytes long.
Data: < & > 88 84 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000226AF821460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000226AF8278C0, 16 bytes long.
Data: <` & > 60 84 82 AF 26 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000226AF828460, 992 bytes long.
Data: < x & ` & > C0 78 82 AF 26 02 00 00 60 14 82 AF 26 02 00 00
{96} normal block at 0x00000226AF821880, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000226AF816D10, 16 bytes long.
Data: < & > A0 16 81 AF 26 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000226AF8116A0, 40 bytes long.
Data: < m & & > 10 6D 81 AF 26 02 00 00 80 18 82 AF 26 02 00 00
{73} normal block at 0x00000226AF817300, 16 bytes long.
Data: < & > 80 EA 26 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000226AF816900, 16 bytes long.
Data: <@ & > 40 E9 26 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000226AF817490, 16 bytes long.
Data: < W# > F8 57 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000226AF817670, 16 bytes long.
Data: < W# > D8 57 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000226AF817620, 16 bytes long.
Data: <P # > 50 04 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000226AF8172B0, 16 bytes long.
Data: <0 # > 30 04 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000226AF816F40, 16 bytes long.
Data: < # > E0 02 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000226AF817120, 16 bytes long.
Data: < # > 10 04 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000226AF8170D0, 16 bytes long.
Data: <p # > 70 04 23 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000226AF817170, 16 bytes long.
Data: < ! > 18 C0 21 A9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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