Task 38625218
| Name | p38_2_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND2705_0 |
| Workunit | 31575480 |
| Created | 23 Apr 2026, 11:52:55 UTC |
| Sent | 23 Apr 2026, 11:53:00 UTC |
| Report deadline | 28 Apr 2026, 11:53:00 UTC |
| Received | 23 Apr 2026, 19:10:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637469 |
| Run time | 2 hours 37 min 1 sec |
| CPU time | 2 hours 37 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 674.84 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:36:30 (26148): wrapper (7.9.26016): starting
18:36:30 (26148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
18:36:31 (26148): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:36:31 (26148): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
21:09:25 (26148): C:/Windows/system32/cmd.exe exited; CPU time 9421.234375
21:09:25 (26148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 187950735 bytes.
Dumping objects ->
{3835638} normal block at 0x000002A7B0B7C4B0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000002A7B0B7C910, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x000002A7AEE05440, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x000002A7AEE05360, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x000002A7AEE05210, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x000002A7B0B6C180, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x000002A7B0B7A360, 195 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) : {3835549} normal block at 0x000002A7AEDFDEF0, 8 bytes long.
Data: < Ý®§ > 00 00 DD AE A7 02 00 00
{3834728} normal block at 0x000002A7B0B7A260, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002A7AEDFD680, 8 bytes long.
Data: < ÙÞ®§ > 90 D9 DE AE A7 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A7AEDF1240, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A7AEDF25B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002A7AEE06250, 16 bytes long.
Data: <øi஧ > F8 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A7AEE05DF0, 16 bytes long.
Data: <Ði஧ > D0 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A7AEDFFA60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002A7AEE061B0, 16 bytes long.
Data: <¨i஧ > A8 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A7AEE06160, 16 bytes long.
Data: < i஧ > 80 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A7AEE05CB0, 16 bytes long.
Data: <Xi஧ > 58 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A7AEE05D50, 16 bytes long.
Data: <0i஧ > 30 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A7AEE04FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002A7AEE05800, 16 bytes long.
Data: <øøÞ®§ > F8 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A7AEDFF7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002A7AEE06110, 16 bytes long.
Data: <ÐøÞ®§ > D0 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A7AEE05F80, 16 bytes long.
Data: <¨øÞ®§ > A8 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A7AEE05C60, 16 bytes long.
Data: < øÞ®§ > 80 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A7AEE05BC0, 16 bytes long.
Data: <XøÞ®§ > 58 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A7AEE05AD0, 16 bytes long.
Data: <0øÞ®§ > 30 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A7AEE06430, 16 bytes long.
Data: < øÞ®§ > 08 F8 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A7AEDFF4C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002A7AEE058F0, 16 bytes long.
Data: <à÷Þ®§ > E0 F7 DE AE A7 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A7AEDEF7E0, 320 bytes long.
Data: <ðX஧ Àôß®§ > F0 58 E0 AE A7 02 00 00 C0 F4 DF AE A7 02 00 00
{272} normal block at 0x000002A7AEE05A80, 16 bytes long.
Data: < i஧ > 10 69 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A7AEE05B70, 16 bytes long.
Data: <èh஧ > E8 68 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A7AEDFF6A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002A7AEE060C0, 16 bytes long.
Data: <Àh஧ > C0 68 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A7AEDFFE80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002A7AEE05A30, 16 bytes long.
Data: < h஧ > 08 68 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A7AEE05FD0, 16 bytes long.
Data: <àg஧ > E0 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A7AEE065C0, 16 bytes long.
Data: <¸g஧ > B8 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A7AEE057B0, 16 bytes long.
Data: < g஧ > 90 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A7AEE06520, 16 bytes long.
Data: <hg஧ > 68 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A7AEE06200, 16 bytes long.
Data: <@g஧ > 40 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A7AEE05E90, 16 bytes long.
Data: <ÐS஧ > D0 53 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A7AEE053D0, 40 bytes long.
Data: < ^஧ Á¶°§ > 90 5E E0 AE A7 02 00 00 80 C1 B6 B0 A7 02 00 00
{258} normal block at 0x000002A7AEE06070, 16 bytes long.
Data: < g஧ > 20 67 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A7AEE05C10, 16 bytes long.
Data: <øf஧ > F8 66 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A7AEDFFAC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002A7AEE059E0, 16 bytes long.
Data: <Ðf஧ > D0 66 E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002A7AEE066D0, 992 bytes long.
Data: <àY஧ Àúß®§ > E0 59 E0 AE A7 02 00 00 C0 FA DF AE A7 02 00 00
{90} normal block at 0x000002A7AEDFF580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002A7AEDFD310, 16 bytes long.
Data: <  ஧ > A0 0B E0 AE A7 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002A7AEE00BA0, 40 bytes long.
Data: < Óß®§ õß®§ > 10 D3 DF AE A7 02 00 00 80 F5 DF AE A7 02 00 00
{67} normal block at 0x000002A7AEDFD540, 16 bytes long.
Data: < ê!åö > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A7AEDFD4F0, 16 bytes long.
Data: <@é!åö > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A7AEDFD220, 16 bytes long.
Data: <øW åö > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A7AEDFD270, 16 bytes long.
Data: <ØW åö > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A7AEDFD8B0, 16 bytes long.
Data: <P åö > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A7AEDFD0E0, 16 bytes long.
Data: <0 åö > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A7AEDFD630, 16 bytes long.
Data: <à åö > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A7AEDFD950, 16 bytes long.
Data: < åö > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A7AEDFD1D0, 16 bytes long.
Data: <p åö > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A7AEDFDBD0, 16 bytes long.
Data: < À åö > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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